The Journal of Physical Chemistry B





The Journal of Physical Chemistry B

recently searched: meso-hexamethylcyclam pnipam acrylic acid nitrofurans in prawns density on n-propanol thin films Sb2S3 Anti-babesial combretaecae Schmidt Yasuhara separate nitrofurans density PNIPAM total synthesis of ventricosene. with retro effect thin wine CuMoO4 chemometric argan sweet potato oxalato meso-hexamethylcyclam CuMoO4 3-hydroxytetradecanoic effect Yasuhara Schmidt PNIPAM Anti-babesial cigarettes online overseas	The Catalytic Acid in the Dephosphorylation of the Cdk2-pTpY/CycA Protein Complex by Cdc25B Phosphatase Interaction of Metallic Nanoparticles with a Biologically Active Molecule, Dopamine Micellization of Surfactin and Its Effect on the Aggregate Conformation of Amyloid β(1-40) Primary Photoprocesses Involved in the Sensory Protein for the Photophobic Response of Blepharisma japonicum Coarse-graining in Interaction Space: An Analytical Approximation for the Effective Short-ranged Electrostatics Construction of Asymmetric Cell-Sized Lipid Vesicles from Lipid-Coated Water-in-Oil Microdroplets Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide DNA Closed Nanostructures: A Structural and Monte Carlo Simulation Study Exploiting Distinct Molecular Architectures of Ultrathin Films Made with Iron Phthalocyanine for Sensing Self-Assembled Nanostructures of Oligopyridine Molecules Stereoelectronic and Solvation Effects Determine Hydroxymethyl Conformational Preferences in Monosaccharides Interference of Bose−Einstein Condensates Ultralow Fouling Zwitterionic Polymers Grafted from Surfaces Covered with an Initiator via an Adhesive Mussel Mimetic Linkage Modeling the Solubility Behavior of CO2, H2, and Xe in [Cn-mim][Tf2N] Ionic Liquids Molar Absorption Coefficient of Pyrene Aggregates in Water Thermodynamics of Micelle Formation of the Counterion Coupled Gemini Surfactant Bis(4-(2-dodecyl)benzenesulfonate)-Jeffamine Salt and Its Dynamic Adsorption on Sandstone Investigation of 2P Be− Shape Resonances Using a Quadratically Convergent Complex Multiconfigurational Self-Consistent Field Method Second Harmonic Studies of Ions Crossing Liposome Membranes in Real Time Semi-ideal Solution Theory. 2. Extension to Conductivity of Mixed Electrolyte Solutions Unique Isothermal Crystallization Behavior of Novel Polyphenylene Sulfide/Inorganic Fullerene-like WS2 Nanocomposites Intramolecular Vibrational Excitation of Unfolding Reactions in ZnII-Substituted and Metal-Free Cytochromes c: Activation Enthalpies from Integrated Fluorescence Stokes Shift and Line Shape Excitation Profiles Molecular Dynamics Simulations of Porphyrin−Dendrimer Systems: Toward Modeling Electron Transfer in Solution Nonideal Statistical Rate Theory Formulation To Predict Evaporation Rates from Equations of State Equilibrium, Photophysical, Photochemical, and Quantum Chemical Examination of Anionic Mercury(II) Mono- and Bisporphyrins Multiprobe Spectroscopic Evidence for “Hyperpolarity” within 1-Butyl-3-methylimidazolium Hexafluorophosphate Mixtures with Tetraethylene Glycol Variations of Diffusion Coefficients of Redox Active Molecules in Room Temperature Ionic Liquids upon Electron Transfer Dynamic Redox Environment-Intensified Disulfide Bond Shuffling for Protein Refolding in Vitro: Molecular Simulation and Experimental Validation Thioflavin T Hydroxylation at Basic pH and Its Effect on Amyloid Fibril Detection Dumbbell-Shaped Polyelectrolyte Brushes Studied by Depolarized Dynamic Light Scattering Caching of a Chameleon Segment Facilitates Folding of a Protein with End-to-End β-Sheet Hierarchical and Helical Self-Assembly of ADP-Ribosyl Cyclase into Large-Scale Protein Microtubes NMR Study of the Reversible Trapping of SF6 by Cucurbit[6]uril in Aqueous Solution Water Modeled As an Intermediate Element between Carbon and Silicon Comment on “Workman−Reynolds Freezing Potential Measurements between Ice and Dilute Salt Solutions for Single Ice Crystal Faces” Molecular Interactions of Cationic and Anionic Surfactants in Mixed Monolayers and Aggregates Order and Dynamics of a Liquid Crystalline Dendrimer by Means of 2H NMR Spectroscopy Molecular Dynamics Simulation of Nanoscale Distribution and Mobility of Water and Dimethylmethylphosphonate in Sulfonated Polystyrene The Importance of Excluded Solvent Volume Effects in Computing Hydration Free Energies Calculation of Protein Heat Capacity from Replica-Exchange Molecular Dynamics Simulations with Different Implicit Solvent Models Solvent Dependence on Conformational Transition, Dipole Moment, and Molecular Geometry of 1,2-Dichloroethane: Insight from Car−Parrinello Molecular Dynamics Calculations A Theoretical Study of the Charge Transfer Behavior of the Highly Regioregular Poly-3-hexylthiophene in the Ordered State Dissipative Particle Dynamics Simulations of Toroidal Structure Formations of Amphiphilic Triblock Copolymers Phase Behavior of Model Confined Fluids. Influence of Substrate−Fluid Interaction Strength Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Models Radiation-Induced Radicals in Glucose-1-phosphate. I. Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis of in situ X-Irradiated Single Crystals at 77 K Diffusion of Vinyl Bromide through the Crystals of p-But-calix[4]arene Mechanism on Two-Electron Oxidation of Ubiquinol at the Qp Site in Cytochrome bc1 Complex: B3LYP Study with Broken Symmetry Solvation in Pure Liquids: What Can Be Learned from the Use of Pairs of Indicators? Three-Branched Dendritic Dipolar Nonlinear Optical Chromophores, More than Three Times a Single-Strand Chromophore? Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive External Photoelectron Emission Spectra of Ionic Liquids in the Presence and Absence of Iodide Key Role of Active-Site Water Molecules in Bacteriorhodopsin Proton-Transfer Reactions Determination of the Barrier Height for Acetyl Radical Dissociation from Acetyl Chloride Photodissociation at 235 nm Using Velocity Map Imaging Polyelectrolyte Entry and Transport through an Asymmetric α-Hemolysin Channel Thermal Diffusion and Partial Molar Enthalpy Variations of n-Butane in Silicalite-1 PVT Behavior of Thermoplastic Poly(styrene-co-acrylonitrile)-Modified Epoxy Systems: Relating Polymerization-Induced Viscoelastic Phase Separation with the Cure Shrinkage Performance Anodic Growth of Highly Ordered TiO2 Nanotube Arrays to 134 μm in Length Protein−Ligand Binding Affinity by Nonequilibrium Free Energy Methods Reversible Intramolecular Hydrogen Transfer between Cysteine Thiyl Radicals and Glycine and Alanine in Model Peptides: Absolute Rate Constants Derived from Pulse Radiolysis and Laser Flash Photolysis Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms Reverse Nonequilibrium Molecular Dynamics Calculation of the Soret Coefficient in Liquid Heptane/Benzene Mixtures Effect of the Cyclobutane Cytidine Dimer on the Properties of Escherichia coli DNA Photolyase Semiclassical Nonadiabatic Surface-hopping Wave Function Expansion at Low Energies: Hops in the Forbidden Region Reaction Dynamics of Excited 2-(3-Benzoylphenyl)propionic Acid (Ketoprofen) with Histidine Molecular Dynamics Study of the Ribosomal A-Site Collective Buckling of a Two-Dimensional Array of Nanoscale Columns Effects of Solute Structure on Local Solvation and Solvent Interactions: Results from UV/Vis Spectroscopy and Molecular Dynamics Simulations Statistical Thermodynamics of the Collagen Triple-Helix/Coil Transition. Free Energies for Amino Acid Substitutions within the Triple-Helix Direct Measurement of the Twist Penetration Length in a Single Smectic A Layer of Colloidal Virus Particles Interpretation of Protein/Ligand Crystal Structure using QM/MM Calculations: Case of HIV-1 Protease/Metallacarborane Complex Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins Single Mutation Induced H3N2 Hemagglutinin Antibody Neutralization: A Free Energy Perturbation Study A Joined Theoretical−Experimental Investigation on the 1H and 13C NMR Signatures of Defects in Poly(vinyl chloride) A Conjecture Concerning the Symmetries of Planar Nets and the Hard disk Freezing Transition Gated Electron Transfer of Yeast Iso-1 Cytochrome c on Self-Assembled Monolayer-Coated Electrodes Conducting Polymer Films Fabricated by Oxidative Graft Copolymerization of Aniline on Poly(acrylic acid) Grafted Poly(ethylene terephthalate) Surfaces Peptide CαDα Stretch Frequencies in a Hydrated Conformation Are Perturbed Mainly by Cα−Dα···O Hydrogen Bonding DFT at Its Best: Metal- versus Ligand-Centered Reduction in Nickel Hydroporphyrins Solvation and Solvatochromism in CO2-Expanded Liquids. 3. The Dynamics of Nonspecific Preferential Solvation. Hydrostatic Pressure Effect on the Phase Transitions of a Closed-Loop Type Block Copolymer by Using 2D FTIR Correlation Spectroscopy Compartmentalized Nanocomposite for Dynamic Nitric Oxide Release Structure/Property Relationships for the Thermotropic Behavior of Lysine-Based Amphiphiles: from Hexagonal to Smectic Phases Effect of Sol−Gel Confinement on the Structural Dynamics of the Enzyme Bovine Cu,Zn Superoxide Dismutase Incorporation of a QM/MM Buffer Zone in the Variational Double Self-Consistent Field Method Excitation Wavelength Dependence of Primary Charge Separation in Reaction Centers from Rhodobacter sphaeroides Thermodynamic Assessment of Smectic A−Nematic Tricritical Points through the Equal Gibbs Energy Analysis Molecular Fundamentals of Enzyme Nanogels Cluster Precursors of Uncapped CdS Quantum Dots via Electroporation of Synthetic Liposomes. Experiments and Theory Thermodynamic Model for the Analysis of Calorimetric Data of Oligomeric Proteins Magnetic Field Effect on a Radical Pair Reaction as a Probe of Microviscosity A Quantum Mechanics/Molecular Mechanics Study of the Protein−Ligand Interaction of Two Potent Inhibitors of Human O-GlcNAcase: PUGNAc and NAG-Thiazoline Particle Dispersibility and Giant Reduction in Dynamic Modulus of Magnetic Gels Containing Barium Ferrite and Iron Oxide Particles Adsorption of Ascorbic Acid on the C60 Fullerene Thermal Behavior of H-Aggregate in a Mixed Langmuir−Blodgett Film of Merocyanine Dye, Arachidic Acid, and n-octadecane Ternary System Investigated by UV−visible and IR Absorption Spectroscopy Spatial Desynchronization of Glycolytic Waves as Revealed by Karhunen−Loève Analysis Structural Characterization of the Intra- and Inter-Repeat Copper Binding Modes within the N-Terminal Region of “Prion Related Protein” (PrP-rel-2) of Zebrafish A Molecular Dynamics Study of Alkaline Earth Metal−Chloride Complexation in Aqueous Solution Interactions of Ibuprofen with Hybrid Lipid Bilayers Probed by Complementary Surface-Enhanced Vibrational Spectroscopies On the Molecular Mechanism of Water Reorientation Influence of Hydration on Protein Dynamics: Combining Dielectric and Neutron Scattering Spectroscopy Data Electronic Properties of Metal-Modified DNA Base Pairs Assembly, Characterization, and Photoluminescence of Hybrids Containing Europium(III) Complexes Covalently Bonded to Inorganic Si−O Networks/Organic Polymers by Modified β-Diketone Charge Transport through Polyene Self-Assembled Monolayers from Multiscale Computer Simulations Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole Hydrolysis of Ionized Deoxycholic Acid in the Aqueous Phase and Rate Analysis for Transfer of Neutralized Deoxycholic Acid into the Benzene Phase across the Benzene/Water Interface Metal Oxide and Sulfide Hollow Spheres: Layer-By-Layer Synthesis and Their Application in Lithium-Ion Battery Structural Investigation of PAMAM Dendrimers in Aqueous Solutions Using Small-Angle Neutron Scattering: Effect of Generation Structural Variability of Nucleosomes Detected by Single-Pair Förster Resonance Energy Transfer: Histone Acetylation, Sequence Variation, and Salt Effects Multiple Protonation Equilibria in Electrostatics of Protein−Protein Binding Structural Ordering and Phase Behavior of Charged Microgels Liquid−Liquid Interfaces of Semifluorinated Alkane Diblock Copolymers with Water, Alkanes, and Perfluorinated Alkanes 2D Regional Correlation Analysis of Single-Molecule Time Trajectories In Silico Models for the Human α4β2 Nicotinic Acetylcholine Receptor Ordered Packing of Soft Discoidal System Real-Time QCM-D Monitoring of Electrostatically Driven Lipid Transfer between Two Lipid Bilayer Membranes Photocatalytic Degradation of 1,5-Naphthalenedisulfonate on Colloidal Titanium Dioxide Size-Dependent Raman Red Shifts of Semiconductor Nanocrystals Insight into the Hard−Soft Acid−Base Properties of Differently Substituted Phenylhydrazines in Reactions with Dimethyl Carbonate DNA Adsorption at Liquid/Solid Interfaces A Model for Self-Diffusion of Guanidinium-Based Ionic Liquids: A Molecular Simulation Study The A-B Diblock Copolymer as a Nonordering External Field in a Three-Component A/B/A-B Polymer Blend Study of the Conformational and Self-Aggregation Properties of 2I,3I-O-(o-Xylylene)-per-O-Me-α- and -β-cyclodextrins by Fluorescence and Molecular Modeling Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory Coarse-Graining Protein Structures With Local Multivariate Features from Molecular Dynamics Colloidal Crystal-Derived Nanoporous Electrode Materials of Cut SWNTs-Assembly and TiO2/SWNTs Nanocomposite Enzyme-Catalyzed Formation and Structure Characteristics of A Protein-Based Hydrogel A Low Temperature Phase Transition in Langmuir-Blodgett Films Characterization of Protein Folding by Dominant Reaction Pathways Optimized Quantum Mechanics/Molecular Mechanics Strategies for Nitrile Vibrational Probes: Acetonitrile and para-Tolunitrile in Water and Tetrahydrofuran Protective Effect of Sorbitol on Enzymes Exposed to Microsecond Pulsed Electric Field Instantaneous Synthesis of Stable Zerovalent Metal Nanoparticles under Standard Reaction Conditions Photoreactivity of Furocoumarins and DNA in PUVA Therapy: Formation of Psoralen−Thymine Adducts Directed Self-Assembly of Surfactants in Carbon Nanotube Materials Solute−Solvent Complex Switching Dynamics of Chloroform between Acetone and Dimethylsulfoxide−Two-Dimensional IR Chemical Exchange Spectroscopy Relay Stations for Electron Hole Migration in Peptides: Possibility for Formation of Three-Electron Bonds along Peptide Chains Probing Phenylalanine/Adenine π-Stacking Interactions in Protein Complexes with Explicitly Correlated and CCSD(T) Computations Molecular Weight Dependence of Hybrid Shish Kebab Structure in Injection Molded Bar of Polyethylene/Inorganic Whisker Composites Coupling of Titania Inverse Opals to Nanocrystalline Titania Layers in Dye-Sensitized Solar Cells Critical Issues of Current Research on the Dynamics Leading to Glass Transition Rationalization of the Difference in Lifetime of Two Covalent Sialosyl−Enzyme Intermediates of Trypanosoma rangeli Sialidase Stochastic Liouville Equations for Coherent Multidimensional Spectroscopy of Excitons The Nature of the Charge Carriers in Polyazulene as Studied by in Situ Electron Spin Resonance−UV−Visible−Near-Infrared Spectroscopy Hydrogen Storage in sH Hydrates: A Monte Carlo Study Theoretical Insight into the Intrinsic Ultrafast Formation of Cyclobutane Pyrimidine Dimers in UV-Irradiated DNA: Thymine versus Cytosine A Second-Harmonic-Active Unnatural Amino Acid as a Structural Probe of Biomolecules on Surfaces Molecular Dynamics Description of Grafted Monolayers: Effect of the Surface Coverage Study of the Supramolecular Cooperativity in the Multirecognition Mechanism of Cyclodextrins/Cucurbituril/Disubstituted Diimidazolium Bromides Trace of the Interesting “V”-Shaped Dynamic Mechanism of Interactions between Water and Ionic Liquids Interface Water Dynamics and Porating Electric Fields for Phospholipid Bilayers Factors Governing Electron Capture by Small Disulfide Loops in Two-Cysteine Peptides Dimpled Vesicles: The Interplay between Energetics and Transient Pores New Insight into the Surface Denaturation of Proteins: Electronic Sum Frequency Generation Study of Cytochrome c at Water Interfaces PELDOR Conformational Analysis of bis-Labeled Alamethicin Aggregated in Phospholipid Vesicles Dynamical and Structural Changes of an Anesthetic Analogue in Chemical and Biological Nanocavities Polythiophene Derivative with the Simplest Conjugated-Side-Chain of Alkenyl: Synthesis and Applications in Polymer Solar Cells and Field-Effect Transistors Alternate Deposition of Oriented Calcite and Amino Acid Layer On Calcite Substrates Crystal Growth of Ice Ih by Revapor-Deposition and Diffusion Suppression of Monomolecular Water in a Polymer Solid: Spectroscopic Observation of Phase Transition of Water Sorbed into Solid Polystyrene Hydrogen-Bonding Dynamics in Aqueous Solutions of Amides and Acids: Monomer, Dimer, Trimer, and Polymer Excited-State and Photoelectrochemical Behavior of Pyrene-Linked Phenyleneethynylene Oligomer Modeling of Aqueous Poly(oxyethylene) Solutions. 2. Mesoscale Simulations Rapid Free Energy Calculation of Peptide Self-Assembly by REMD Umbrella Sampling Dynamics of Encapsulation and Controlled Release Systems Based on Water-in-Water Emulsions: Negligible Surface Rheology Probing the Binding of Propranolol Enantiomers to α1-Acid Glycoprotein with Ligand-Detected NMR Experiments Decompaction of Cationic Gemini Surfactant-Induced DNA Condensates by β-Cyclodextrin or Anionic Surfactant Carboxylic Acid-Doped SBA-15 Silica as a Host for Metallo-supramolecular Coordination Polymers P450 versus P420: Correlation between Cyclic Voltammetry and Visible Absorption Spectroscopy of the Immobilized Heme Domain of Cytochrome P450 BM3 Identification of an Additional Low-Lying Excited State of Carotenoid Radical Cations Surface Organization and Cooperativity during Nonspecific Protein Adsorption Events Elucidation of Structural Restraints for Phosphate Residues with Different Hydrogen Bonding and Ionization States Effects of Hofmeister Anions on the Phase Transition Temperature of Elastin-like Polypeptides Calculation of the Vibrational Properties of Chlorophyll a in Solution Conformational Preferences of β- and γ-Aminated Proline Analogues Structural Properties of a Model System with Effective Interparticle Interaction Potential Applicable in Modeling of Complex Fluids Investigation of the Vaporization of Boric Acid by Transpiration Thermogravimetry and Knudsen Effusion Mass Spectrometry Analysis of Dielectric and Conductive Dispersion above Tg in Glass-Forming Molecular Liquids Monitoring Orientation and Dynamics of Membrane-Bound Melittin Utilizing Dansyl Fluorescence X-ray Absorption Spectroscopy of the Nucleotide Bases at the Carbon, Nitrogen, and Oxygen K-Edges Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry Hydrogen NMR of H2−TDF−D2O Clathrate Bayesian Analysis of Folding and Unfolding Time Series of Single-Forced RNAs Ultrafast Charge Photogeneration Dynamics in Ground-State Charge-Transfer Complexes Based on Conjugated Polymers Thermodynamic Stability of Interfacial Gaseous States Excited State Dynamics in Recombinant Water-Soluble Chlorophyll Proteins (WSCP) from Cauliflower Investigated by Transient Fluorescence Spectroscopy Modeling of the Triglyceride-Rich Core in Lipoprotein Particles Absorption Spectra of Blue-Light-Emitting Oligoquinolines from Time-Dependent Density Functional Theory On the Mechanism of Surfactant Adsorption on Solid Surfaces: Free-Energy Investigations Effect of the Polymer Nature on the Structural Organization of Lipid/Polymer Particle Assemblies How the Surrounding Water Changes the Electronic and Magnetic Properties of DNA Optical Kerr Effect Spectroscopy of Simple Liquids From the Two-Component System CBrCl3 + CBr4 to the High-Pressure Properties of CBr4 Furanose Dynamics in the HhaI Methyltransferase Target DNA Studied by Solution and Solid-State NMR Relaxation Implicit Solvent Models for Micellization of Ionic Surfactants A Monolayer Study on Interactions of Docetaxel with Model Lipid Membranes On the Water−Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes Energy Landscape of an Electron Hole in Hydrated DNA Surface Tensions of Linear and Branched Alkanes from Monte Carlo Simulations Using the Anisotropic United Atom Model Theoretical Investigation of the Electronic Asymmetry of the Special Pair Cation Radical in the Photosynthetic Type-II Reaction Center Self-Assembly of Star ABC Triblock Copolymer Thin Films: Self-Consistent Field Theory Liquid-Structure Forces and Electrostatic Modulation of Biomolecular Interactions in Solution. Effects of Film Thickness and Molecular Weight on the Interfacial Dynamics of Atactic Poly(methyl methacrylate) Quantitative Evaluation of Cross Correlation Between Two Finite-Length Time Series with Applications to Single-Molecule FRET Ultrafast Infrared Spectroscopy of Riboflavin: Dynamics, Electronic Structure, and Vibrational Mode Analysis The Effect of the Incident Collision Energy on the Porosity of Vapor-Deposited Amorphous Solid Water Films Attractions, Water Structure, and Thermodynamics of Hydrophobic Polymer Collapse Calculation of Absolute Ligand Binding Free Energy to a Ribosome-Targeting Protein as a Function of Solvent Model Ultrafast N−H Vibrational Dynamics of Cyclic Doubly Hydrogen-Bonded Homo- and Heterodimers Spin−Orbit and Electron Correlation Effects on the Structure of EF3 (E = I, At, and Element 117) Hydrated Excess Proton at Water−Hydrophobic Interfaces Anesthetic Modulation of Protein Dynamics: Insight from an NMR Study First-Principles-Based Calculations of Vibrational Normal Modes in Polyatomic Materials with Translational Symmetry: Application to PETN Molecular Crystal Free Solution Electrophoresis of Homopolyelectrolytes Investigating the Polymorphism in PR179: A Combined Crystal Structure Prediction and Metadynamics Study A Theoretical Study on the Detection of Proton Transfer Pathways in Some Mutants of Human Carbonic Anhydrase II Kinetic Modeling of Charge-Transfer Quenching in the CP29 Minor Complex Heterogeneous Electron Transfer Kinetics at the Ionic Liquid/Metal Interface Studied Using Cyclic Voltammetry and Scanning Electrochemical Microscopy Anatomy of an Energy Transfer Event in a Liquid: The High-Energy Rotational Relaxation of OH in Solution A Structural Transition in Duplex DNA Induced by Ethylene Glycol Supercoiling and Local Denaturation of Plasmids with a Minimalist DNA Model Nanostructural Organization and Anion Effects in the Optical Kerr Effect Spectra of Binary Ionic Liquid Mixtures Thermal Properties and Mixing State of Diol−Water Mixtures Studied by Calorimetry, Large-Angle X-Ray Scattering, and NMR Relaxation Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs Simulating the Proton Transfer in Gramicidin A by a Sequential Dynamical Monte Carlo Method Fast Stochastic Librations and Slow Rotations of Spin Labeled Stearic Acids in a Model Phospholipid Bilayer at Cryogenic Temperatures Synthesis and Characterization of New Pyrrolidinium Based Protic Ionic Liquids. Good and Superionic Liquids Temperature-Controlled Photosensitization Properties of Benzophenone-Conjugated Thermoresponsive Copolymers Encapsulation of Uncharged Water-Insoluble Organic Substance in Polymeric Membrane Capsules via Layer-by-Layer Approach Comment on “A Theoretical Investigation of the Interactions between Water Molecules and Ionic Liquids” Chemical Potentials in Aqueous Solutions of Some Ionic Liquids with the 1-Ethyl-3-methylimidazolium Cation Raman Spectroscopic Study on the Coordination Behavior of Rare Earth Ions in N-Methylacetamide Scaling Law of Poly(ethylene oxide) Chain Permeation through a Nanoporous Wall Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations Mechanism of H2 Production by the [FeFe]H Subcluster of Di-Iron Hydrogenases: Implications for Abiotic Catalysts Liquid−Vapor Equilibrium of the Systems Butylmethylimidazolium Nitrate−CO2 and Hydroxypropylmethylimidazolium Nitrate−CO2 at High Pressure: Influence of Water on the Phase Behavior Physical and Electrochemical Properties of N-Alkyl-N-methylpyrrolidinium Bis(fluorosulfonyl)imide Ionic Liquids: PY13FSI and PY14FSI Unique Cellular Interaction of Silver Nanoparticles: Size-Dependent Generation of Reactive Oxygen Species The Electronic Structure and Adsorption Geometry of L-Histidine on Cu(110) Structural Insight on the Activity of Type 1 Angiotensin II Peptide Antagonists Using MD Simulations Structure of an Accurate ab Initio Model of the Aqueous Na+ Ion at High Temperatures Structural and Rheological Properties of Aqueous Viscoelastic Solutions and Gels of Tripodal Cholamide-Based Self-Assembled Supramolecules Interfacial Approach to Polyaromatic Hydrocarbon Toxicity: Phosphoglyceride and Cholesterol Monolayer Response to Phenantrene, Anthracene, Pyrene, Chrysene, and Benzo[a]pyrene Interaction Potential in Nematogenic 6CHBT Functionalization of Multiwalled Carbon Nanotubes by Pyrene-Labeled Hydroxypropyl Cellulose A New Similarity Found from the Correspondence of the Critical and Zeno-Line Parameters Anisotropic Molecular Structure in Dip-Coated Films of Linear Poly(ethylene imine) Studied by Infrared Multiple-Angle Incidence Resolution Spectrometry Shear Deformation and Division of Cylindrical Walls in Free-Standing Nematic Films under High Electric Fields Influence of Concentration and Anion Size on Hydration of H+ Ions and Water Structure Surfactant and Hydrocarbon Aggregates on Defective Graphite Surface: Structure and Dynamics New Insights into Urea Action on Proteins: A SANS Study of the Lysozyme Case An Unexpected Phase Transition during the [2 + 2] Photocycloaddition Reaction of Cinnamic Acid to Truxillic Acid: Changes in Polymorphism Monitored by Solid-State NMR Dynamic Mechanism of Fatty Acid Transport across Cellular Membranes through FadL: Molecular Dynamics Simulations Static Dielectric Constant of Room Temperature Ionic Liquids: Internal Pressure and Cohesive Energy Density Approach Helix−Coil Transition of a Four-Way DNA Junction Observed by Multiple Fluorescence Parameters Diffusion−Viscosity Decoupling in Supercooled Aqueous Trehalose Solutions A Quantum Mechanical/Molecular Mechanical Study on the Catalysis of the Pyridoxal 5′-Phosphate-Dependent Enzyme L-Serine Dehydratase Assignment of Polarization-Dependent Peaks in Carbon K-Edge Spectra from Biogenic and Geologic Aragonite Structural Analysis of a β-Helical Protein Motif Stabilized by Targeted Replacements with Conformationally Constrained Amino Acids Solvation of Phenylglycine- and Leucine-Derived Chiral Stationary Phases: Molecular Dynamics Simulation Study Structure and Speciation in Hydrous Silica Melts. 2. Pressure Effects Quantum Chemical Calculations of the Redox Potential of the Pu(VII)/Pu(VIII) Couple Structure and Speciation in Hydrous Silica Melts. 1. Temperature and Composition Effects Reversible Photoinduced Electron Transfer in a Ruthenium Poly(2-methoxyaniline-5-sulfonic acid) Composite Film Crystallization Behaviors of n-Octadecane in Confined Space: Crossover of Rotator Phase from Transient to Metastable Induced by Surface Freezing Detergent-Associated Solution Conformations of Helical and β-Barrel Membrane Proteins Fluorescence Resonance Energy Transfer in Polydiacetylene Liposomes A Vibrational Probe for Local Nucleic Acid Environments: 5-Cyano-2′-deoxyuridine Absolutely Local Excited Orbitals in the Higher Order Perturbation Expansion for the Molecular Interaction Generic Schemes for Single-Molecule Kinetics. 1: Self-Consistent Pathway Solutions for Renewal Processes Vibrational Spectra and Dynamics of Electronically Excited Semiconducting Single-Walled Carbon Nanotubes Heme Electron Transfer in Peroxidases: The Propionate e-Pathway Systematic Kinetics Study of FoF1-ATPase: Analytic Results and Comparison with Experiments Synthesis and Structure−Activity Relationship Exploration of Carbon-Supported PtRuNi Nanocomposite as a CO-Tolerant Electrocatalyst for Proton Exchange Membrane Fuel Cells Insight into the Phosphoryl Transfer of the Escherichia coli Glucose Phosphotransferase System from QM/MM simulations Quantifying Changes in the High-Frequency Dynamics of Mixtures by Dielectric Spectroscopy Shape-Controlled Platinum Nanocubes and Their Assembly into Two-Dimensional and Three-Dimensional Superlattices Insights into Melanosomes and Melanin from Some Interesting Spatial and Temporal Properties Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine) Induced Smectic Phase in Mixtures of Hyperbranched Polyester and Liquid Crystal Mesogens The Intrinsic Stiffness of Polyglutamine Peptides Finer Structures of Polyelectrolyte Multilayers Reflected by Solution 1H NMR Visualization of Long Human Telomere Mimics by Single-Molecule Fluorescence Imaging Car−Parrinello MD Simulations for the Na+−Phenylalanine Complex in Aqueous Solution Ultrafast Pump−Probe Study of the Primary Photoreaction Process in pharaonis Halorhodopsin: Halide Ion Dependence and Isomerization Dynamics Study by XPS and UV−Visible and DRIFT Spectroscopies of Electropolymerized Films of Substituted Ni(II)-p-Phenylporphyrins and -Phthalocyanines Effects of Monolayer Structures on Long-Range Electron Transfer in Helical Peptide Monolayer Dielectric Studies on Mobility of the Glycosidic Linkage in Seven Disaccharides Temporal Correlation Functions of Concentration Fluctuations: An Anomalous Case Set of Molecular Models Based on Quantum Mechanical Ab Initio Calculations and Thermodynamic Data Relating Conformation and Photophysics in Single MEH-PPV Chains Binless Estimation of the Potential of Mean Force How Does Shear Affect Aβ Fibrillogenesis? Dynamic Adsorption Properties of n-Alkyl Glucopyranosides Determine Their Ability To Inhibit Cytolysis Mediated by Acoustic Cavitation Intermolecular Dynamics in Crystalline Iron Octaethylporphyrin (FeOEP) Melting Behavior of Shear-Induced Crystals in Dense Emulsions as Investigated by Time-Resolved Light Scattering Phase Transitions in the Crystals of L- and DL-Cysteine on Cooling: Intermolecular Hydrogen Bonds Distortions and the Side-Chain Motions of Thiol-Groups. 1. L-Cysteine In-Situ Polymerization at the Interfaces of Micelles: A “Grafting From” Method to Prepare Micelles with Mixed Coronal Chains Nitrous Oxide Vibrational Energy Relaxation Is a Probe of Interfacial Water in Lipid Bilayers Enhance Effect of Surfactants on the Photoluminescence and Photostability of Water-Soluble Poly(phenylene ethynylene) Fluorescence Quenching Induced by Conformational Fluctuations in Unsolvated Polypeptides Influence of Decavanadate Clusters on the Rheological Properties of Gelatin Redox State of Coenzyme Q10 Determines Its Membrane Localization Conformation of Adsorbed Layers of polyNIPAM on Silica in a Binary Solvent Self-Assembly Behavior of pH- and Thermosensitive Amphiphilic Triblock Copolymers in Solution: Experimental Studies and Self-Consistent Field Theory Simulations Molecular Modeling of Liquid Crystalline Self-Organization of Fullerodendrimers: Columnar to Lamellar Phase Transitions Driven by Temperature and/or Concentration Changes Thermodynamics of Unstable DNA Structures from the Kinetics of the Microgene PCR Salt Effect on Cationic Polyacrylamide Conformation on Mica Studied by Single Molecule “Pulling” with Scanning Probe Microscopy An Interface between the Universal Force Field and the Effective Fragment Potential Method Native and Methylated Cyclodextrins with Positive and Negative Solubility Coefficients in Water Studied by SAXS and SANS Low Molecular Mass Organogelator Based Gel Electrolyte with Effective Charge Transport Property for Long-Term Stable Quasi-Solid-State Dye-Sensitized Solar Cells Attainable Superheat of Argon−Helium, Argon−Neon Solutions Electron Paramagnetic Resonance Spin Trapping of Glutathiyl Radicals by PBN in the Presence of Cyclodextrins and by PBN Attached to β-Cyclodextrin Recrystallization of Water in a Non-Water-Soluble Polymer Examined by Fourier Transform Infrared Spectroscopy: Poly(2-methoxyethylacrylate) with Low Water Content The Effective Valence Shell Hamiltonian Calculations of Spin−Orbit Splittings in Small Diatomic Hydrides Computational Study of the One and Two Dimensional Infrared Spectra of a Vibrational Mode Strongly Coupled to Its Environment: Beyond the Cumulant and Condon Approximations Simultaneous Analysis of Ultrafast Fluorescence Decays of FMN Binding Protein and Its Mutated Proteins by Molecular Dynamic Simulation and Electron Transfer Theory Enhanced Lithium Transference Numbers in Ionic Liquid Electrolytes Polarization-Resolved Ultrafast Polarizability Relaxation in Polar Aromatic Liquids From Ionic Liquid to Electrolyte Solution: Dynamics of 1-N-Butyl-3-N-methylimidazolium Tetrafluoroborate/Dichloromethane Mixtures Screening and Separation of Charges in Microscale Devices: Complete Planar Solution of the Poisson−Boltzmann Equation Equilibrium Adsorption on a Random Site Surface Peptide Folding Using Multiscale Coarse-Grained Models Temperature Dependence of Phase Behavior for Ternary Systems Composed of Ionic Liquid + Sucrose + Water Light Scattering Studies of Amphiphilic Drugs Promethazine Hydrochloride and Imipramine Hydrochloride in Aqueous Electrolyte Solutions Conjugated Polyelectrolyte Supported Bead Based Assays for Phospholipase A2 Activity Polymer-Coated Gold Island Films as Localized Plasmon Transducers for Gas Sensing Modulation of Dynamics and Reactivity of Water in Reverse Micelles of Mixed Surfactants Effect of Deuterium Substitution on Electron Transfer at Cytochrome c/SAM Interfaces Coexistence of Two Aggregation Modes in Exotic Liquid-Crystalline Superstructure: Systematic Maximum Entropy Analysis for Cubic Mesogen, 1,2-Bis(4′-n-alkoxybenzoyl)hydrazine [BABH(n)] QM/MM−PBSA Method To Estimate Free Energies for Reactions in Proteins Physicochemical Characterization of n-Butyl-3-methylpyridinium Dycianamide Ionic Liquid The Effect of the Secondary Structure on Dissociation of Peptide Radical Cations: Fragmentation of Angiotensin III and Its Analogues A Polarizable Force Field for Computing the Infrared Spectra of the Polypeptide Backbone Aggregation of FeCl2 Clusters in Supercritical Water Investigated by Molecular Dynamics Simulations High-Resolution Characterization of Liquid-Crystalline [60]Fullerenes Using Solid-State Nuclear Magnetic Resonance Spectroscopy Viscosity Scaling for the Glassy Phase of Protein Folding Gas-Phase Vibrational Spectroscopy and Ab Initio Study of Organophosphorous Compounds: Discrimination between Species and Conformers Coherent Two Dimensional Infrared Spectroscopy of a Cyclic Decapeptide Antamanide. A Simulation Study of the Amide-I and A Bands Influence of the Solvent Description on the Predicted Mechanism of SN2 Reactions Orientational Motions of Vibrational Chromophores in Molecules at the Air/Water Interface with Time-Resolved Sum Frequency Generation Interactions of Fluorinated Gases with Ionic Liquids: Solubility of CF4, C2F6, and C3F8 in Trihexyltetradecylphosphonium Bis(trifluoromethylsulfonyl)amide Monitoring the Synthesis and Properties of Copolymeric Polycations Photoluminescence Spectra of Self-Assembling Helical Supramolecular Assemblies: A Theoretical Study Direct Observation of Single Ostwald Ripening Processes by Molecular Dynamics Simulation A Correlated Force−Optical Study on the Self-Assembly Behavior of Annexin V on Model Membranes: Effect of Dye Conjugation Aggregation Behavior of a Fluorinated Surfactant in 1-Butyl-3-methylimidazolium Ionic Liquids Molar Volumes and Heat Capacities of Electrolytes and Ions in N,N-Dimethylformamide Kinetic Model for Salt-Induced Protein Deactivation Ligand-Induced Tertiary Relaxations During the T-to-R Quaternary Transition in Hemoglobin Permeation Hysteresis in PdCu Membranes Controlled Modifications in Electronic and Chemical Structures of a Nanoscale Region of Polystyrene by Fast Electrons Electrophoresis of ssDNA through Nanoelectrode Gaps from Molecular Dynamics: Impact of Gap Width and Chain Length Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation New Insights into the Interactions between Dendrimers and Surfactants by Two Dimensional NOE NMR Spectroscopy Interconnected Networks: Structural and Dynamic Characterization of Aqueous Dispersions of Dioctanoylphosphatidylcholine Streptavidin Reduces Oxygen Quenching of Biotinylated Ruthenium(II) and Palladium(II) Complexes Effect of Initial Substrate Concentration of the Belousov−Zhabotinsky Reaction on Self-Oscillation for Microgel System DNA Cholesteric Phases: The Role of DNA Molecular Chirality and DNA−DNA Electrostatic Interactions Aminium Cation Radical of Glycylglycine and its Deprotonation to Aminyl Radical in Aqueous Solution Use of Dynamic Rheological Behavior to Estimate the Dispersion of Carbon Nanotubes in Carbon Nanotube/Polymer Composites Metal Al Produced by H2 Plasma Reduction of AlCl3: A Thermodynamic and Kinetic Study on the Plasma Chemistry Mechanism of Indium(III) Exchange between NTA and Transferrin: A Kinetic Approach Trapped Water Molecule in the Charge Separation of a Bacterial Reaction Center Surface Characteristics of Polyhedral Oligomeric Silsesquioxane Modified Clay and Its Application in Polymerization of Macrocyclic Polyester Oligomers Temperature and Pressure Dependence of Alanine Dipeptide Studied by Multibaric−Multithermal Molecular Dynamics Simulations Brownian Dynamics Simulation of the Diffusion of Rods and Wormlike Chains in a Gel Modeled as a Cubic Lattice: Application to DNA Smart Zwitterionic Membranes with On/Off Behavior for Protein Transport Characterizing the Distribution of Nonylphenol Ethoxylate Surfactants in Water-Based Pressure-Sensitive Adhesive Films using Atomic-Force and Confocal Raman Microscopy Electric Double Layer of Spherical Particles in Salt-Free Concentrated Suspensions: Water Dissociation and CO2 Influence On the Role of Solute Solvation and Excluded-Volume Interactions in Coupled Diffusion Perturbation of Second and Farther Hydration Shells of Alkali Cations and Bromide in Concentrated Aqueous Protein as a Water-Shortage Medium Thermal Dissociation of Molten KHSO4: Temperature Dependence of Raman Spectra and Thermodynamics Mixtures of Monomeric and Dimeric Surfactants: Hydrophobic Chain Length and Spacer Group Length Effects on Non Ideality Excited-State Intramolecular Proton Transfer Distinguishes Microenvironments in Single- And Double-Stranded DNA Stability and Cations Coordination of DNA and RNA 14-Mer G-Quadruplexes: A Multiscale Computational Approach Formation Thermodynamics of Cucurbit[6]uril Macrocycle Molecules: A Theory Study Anion Configuration at the Air/Liquid Interface of Ionic Liquid [bmim]OTf Studied by Sum-Frequency Generation Spectroscopy Unusual Behavior of the Aqueous Solutions of Gemini Bispyridinium Surfactants: Apparent and Partial Molar Enthalpies of the Dimethanesulfonates Theoretical Investigation of the Role of Strongly Coupled Chlorophyll Dimers in Photoprotection of LHCII VB/MMThe Validity of the Underlying Approximations Salt-Induced Phase Inversion in Aqueous Cationic/Anionic Surfactant Two-Phase Systems Density, Refractive Index, Interfacial Tension, and Viscosity of Ionic Liquids [EMIM][EtSO4], [EMIM][NTf2], [EMIM][N(CN)2], and [OMA][NTf2] in Dependence on Temperature at Atmospheric Pressure Lipid Bilayer Curvature and Pore Formation Induced by Charged Linear Polymers and Dendrimers: The Effect of Molecular Shape Partition and Water/Oil Adsorption of Some Surfactants Photophysical Characterization of a Highly Conjugated Bipyridyl-Based Dye Synthesized by a Unique Two-Step Approach CO2 Decomposition over Pd Membrane Surfaces Direct Observation and Analysis of Annealing-Induced Microstructure at Interface and Its Effect on Performance Improvement of Organic Thin Film Transistors Coupled Deswelling of Multiresponse Microgels Spontaneous Vesicle Formation of Mixtures of Double-Chain Cationic Surfactants with a Different Counterion Glass−Liquid Transition of Vapor-Deposited Hexane Studied Using TOF-SIMS Viscosity and Electrophoretic Mobility of Cesium Fullerenehexamalonate in Aqueous SolutionsComparing Experiments and Theories on Nanometer-Sized Spherical Polyelectrolyte yDNA versus xDNA Pyrimidine Nucleobases: Computational Evidence for Dependence of Duplex Stability on Spacer Location Free Volume Expansion and Nanofoaming of Supercritical Carbon Dioxide Treated Polystyrene Correlations between Structure and Far-Infrared Active Modes in Polythiophenes Properties of Polyethylene Glycol Supported Tetraarylporphyrin in Aqueous Solution and Its Interaction with Liposomal Membranes Introducing a Cellular Automaton as an Empirical Model to Study Static and Dynamic Properties of Molecules Adsorbed in Zeolites In-Situ Heating Study on the Structural Change of Surfactant-Templated Germanium Oxide Mesostructure New Lipid Family That Forms Inverted Cubic Phases in Equilibrium with Excess Water: Molecular Structure−Aqueous Phase Structure Relationship for Lipids with 5,9,13,17-Tetramethyloctadecyl and 5,9,13,17-Tetramethyloctadecanoyl Chains On the Low-Temperature Onset of Molecular Flexibility in Lipid Bilayers Seen by Raman Scattering Solubilization in Alkanes by Alcohols as Reverse Hydrotropes or “Lipotropes” Shear-Induced Conformational Ordering, Relaxation, and Crystallization of Isotactic Polypropylene Calcium Carbonate Particle Growth Depending on Coupling among Adjacent Layers in Hybrid LB/LbL Films Dipolar Solvation Dynamics in Room Temperature Ionic Liquids: An Effective Medium Calculation Using Dielectric Relaxation Data Effect of Molecular Interactions on the Photophysics of Rose Bengal in Polyelectrolyte Solutions and Self-Assembled Thin Films Polyepichlorhydrin Membranes for Alkaline Fuel Cells: Sorption and Conduction Properties Mechanical and Frictional Properties of Nanoparticle Monolayers Grafted on Functionalized Mica Substrates A Novel High Specific Surface Area Conducting Paper Material Composed of Polypyrrole and Cladophora Cellulose Interaction between DNA and Cationic Surfactants: Effect of DNA Conformation and Surfactant Headgroup Wrapping of Single-Walled Carbon Nanotubes by a π-Conjugated Polymer: The Role of Polymer Conformation-Controlled Size Selectivity Workman−Reynolds Freezing Potential Measurements between Ice and Dilute Salt Solutions for Single Ice Crystal Faces Temperature Dependence of Exciton Diffusion in Conjugated Polymers Chromonic Liquid Crystal Formation by Edicol Sunset Yellow Single-Chain and Aggregation Properties of Semiconducting Polymer Solutions Investigated by Coarse-Grained Langevin Dynamics Simulation Driving Forces for the Mutual Conversions between Phenothiazines and Their Various Reaction Intermediates in Acetonitrile Effect of Polarization on the Opsin Shift in Rhodopsins. 2. Empirical Polarization Models for Proteins Optimal Design and Characterization of Superparamagnetic Iron Oxide Nanoparticles Coated with Polyvinyl Alcohol for Targeted Delivery and Imaging On the Inner Structure and Topology of Clusters in Two-Component Lipid Bilayers. Comparison of Monomer and Dimer Ising Models Quantitation and Differentiation of Bioparticles Based on the Measurements of Light-Scattering Signals with a Common Spectrofluorometer Pyrrolidinium-Based Ionic Liquids. 1-Butyl-1-methyl Pyrrolidinium Dicyanoamide: Thermochemical Measurement, Mass Spectrometry, and ab Initio Calculations Ionic Liquid Near a Charged Wall: Structure and Capacitance of Electrical Double Layer Wetting and Freezing of Hexadecane on an Aqueous Surfactant Solution: Triple Point in a 2-D film Carbohydrate−Carbohydrate Interaction Prominence in 3D Supramolecular Self-Assembly Al(III) Hydration Revisited. An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study One-Electron Reduction of Superoxide Radical-Anions by 3-Alkylpolyhydroxyflavones in Micelles. Effect of Antioxidant Alkyl Chain Length on Micellar Structure and Reactivity Equilibrium of Multi-Phase Systems in Gravitational Fields Vesicle Behavior: In Search of Explanations Ab Initio Fragment Molecular Orbital Study of Molecular Interactions in Liganded Retinoid X Receptor: Specification of Residues Associated with Ligand Inducible Information Transmission Specific Anion Effects on Enzymatic Activity in Nonaqueous Media Excited State Proton Transfer and Solvent Relaxation of a 3-Hydroxyflavone Probe in Lipid Bilayers Experimental and Theoretical Studies of Potassium Cation Interactions with the Acidic Amino Acids and Their Amide Derivatives Origin of Slow Relaxation Following Photoexcitation of W7 in Myoglobin and the Dynamics of Its Hydration Layer Structural and Dynamical Properties of Hydrogen Fluoride in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation Dewetting of Thin Amorphous Solid Water Films and Liquid-Cubic Ice Coexistence in Droplets Studied Using Infrared-Absorption and Secondary-Ion-Mass Spectroscopy Is Ammonia a Better Solvent Than Water for Contact Ion Pairs? Transparent, Hydrophobic Composite Aerogels with High Mechanical Strength and Low High-Temperature Thermal Conductivities A Physicochemical Characterization of the Interaction between DC-Chol/DOPE Cationic Liposomes and DNA Copolymer−Cyclodextrin Inclusion Complexes in Water and in the Solid State. A Physico-Chemical Study Assembly of β-Cyclodextrin with 3S-Tetrahydro-β-carboline-3-carboxylic Acid and Self-Assembly of 6-(3′S-Carboline-3′-carboxylaminoethylamino)-6-deoxy-β-cyclodextrin: Approaches to Enhance Anti-Oxidation Stability and Anti-Thrombotic Potency Cis−Trans Isomerizations of β-Carotene and Lycopene: A Theoretical Study Platinum/Mesoporous WO3 as a Carbon-Free Electrocatalyst with Enhanced Electrochemical Activity for Methanol Oxidation Chloride Complexation by Uranyl in a Room Temperature Ionic Liquid. A Computational Study COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles Exploring the Organization and Dynamics of Hippocampal Membranes Utilizing Pyrene Fluorescence Dependence of Amide Vibrations on Hydrogen Bonding Hydration Water and Bulk Water in Proteins Have Distinct Properties in Radial Distributions Calculated from 105 Atomic Resolution Crystal Structures Cy3-Cy5 Covalent Heterodimers for Single-Molecule Photoswitching Re-Evaluation of the Model-Free Analysis of Fast Internal Motion in Proteins Using NMR Relaxation Concentration Profiles near an Activated Enzyme Molecular Dynamics Simulation of Aqueous Solutions of 26-Unit Segments of p(NIPAAm) and of p(NIPAAm) “Doped” with Amino Acid Based Comonomers Nonionic Fluorinated−Hydrogenated Surfactants for the Design of Mesoporous Silica Materials Quantum Mechanical Studies of Residue-Specific Hydrophobic Interactions in p53−MDM2 Binding Cation-Specific Interactions with Carboxylate in Amino Acid and Acetate Aqueous Solutions: X-ray Absorption and ab initio Calculations Exploring the Interstitial Atom in the FeMo Cofactor of Nitrogenase: Insights from QM and QM/MM Calculations Synthesis and Light-Emitting Properties of Disubstituted Polyacetylenes Carrying Chromophoric Naphthylethynylphenyl Pendants Enhanced Transfection Efficiency of Multicomponent Lipoplexes in the Regime of Optimal Membrane Charge Density Wetting and Evaporation of Binary Mixture Drops Solubility in Supercritical Carbon Dioxide: Importance of the Poynting Correction and Entrainer Effects Sampling of Rare Events Using Hidden Restraints Effect of Loop Distortion on the Stability and Structural Dynamics of DNA Hairpin and Dumbbell Conjugates Alkylamine Sensing Using Langmuir−Blodgett Films of n-Alkyl-N-phenylamide-Substituted Zinc Porphyrins Enhanced Hydrophobicity of Fluorinated Lipid Bilayer: A Molecular Dynamics Study Simulation Study of Noncovalent Hybridization of Carbon Nanotubes by Single-Stranded DNA in Water Local Control over Phase Transitions in Microgel Assemblies Lithium Calcium Imide [Li2Ca(NH)2] for Hydrogen Storage: Structural and Thermodynamic Properties Preparation and Characterization of a Novel Electrospun Spider Silk Fibroin/Poly(D,L-lactide) Composite Fiber Anomalously Increased Lifetimes of Biological Complexes at Zero Force Due to the Protein−Water Interface Molecular Packing Effects on the Optical Spectra and Triplet Dynamics in Oligofluorene Films Resonance Energy Transfer in the Solution Phase Photophysics of −Re(CO)3L+ Pendants Bonded to Poly(4-vinylpyridine) Electrostatic Properties of Aqueous Salt Solution Interfaces: A Comparison of Polarizable and Nonpolarizable Ion Models Metal Ion Reactive Thin Films Using Spray Electrostatic LbL Assembly Molecular Dynamics Simulations of Cardiolipin Bilayers Comparisons of Multilayer H2O Adsorption onto the (110) Surfaces of α-TiO2 and SnO2 as Calculated with Density Functional Theory Molecular State and Distribution of Fullerenes Entrapped in Sol−Gel Samples Light- and pH-Dependent Conformational Changes in Protein Structure Induce Strong Bending of Purple MembranesActive Membranes Studied by Cryo-SEM Edelfosine Is Incorporated into Rafts and Alters Their Organization Optimization of Enzymatic Biochemical Logic for Noise Reduction and Scalability: How Many Biocomputing Gates Can Be Interconnected in a Circuit? UV Resonance Raman Investigation of Electronic Transitions in α-Helical and Polyproline II-Like Conformations Combined Atomistic Simulation and Quasielastic Neutron Scattering Study of the Low-Temperature Dynamics of Hydrogen and Deuterium Confined in NaX Zeolite Oxygen-17 Nuclear Magnetic Resonance Study of the Structure of Mixed Cation Calcium−Sodium Silicate Glasses at High Pressure: Implications for Molecular Link to Element Partitioning between Silicate Liquids and Crystals Permittivity-Dependent Entropy Driven Complexation Ability of Cone and Paco Tetranitro-calix[4]arene toward para-Substituted Phenols Transmission Electron Microscopy Study of Solvent-Induced Phase Morphologies of Environmentally Responsive Mixed Homopolymer Brushes on Silica Particles Spectral Characteristics of Polyaniline Nanostructures Synthesized by Using Cyclic Voltammetry at Different Scan Rates Formation of a Rotaxane from the End-Capping Process of a Pseudorotaxane. Effects of the Solvent Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors Environment-Induced Surface Dynamics of a Biomimetic Ionomer Studied Using in Situ Second Harmonic Generation Kinetic-Dynamic Model for Conformational Control of an Electron Transfer Photocycle: Mixed-Metal Hemoglobin Hybrids Dewetting Pathways and Morphology of Unstable Thin Liquid Bilayers Environmental and Excitonic Effects on the First Hyperpolarizability of Polar Molecules and Related Dimers Localized Therapeutic Release via an Amine-Functionalized Poly-p-xylene Microfilm Device Analysis of Lipid Peroxidation Kinetics. 1. Role of Recombination of Alkyl and Peroxyl Radicals Mechanical Stability of Micropipet-Aspirated Giant Vesicles with Fluid Phase Coexistence Heterocyclic Diamidine Interactions at AT Base Pairs in the DNA Minor Groove: Effects of Heterocycle Differences, DNA AT Sequence and Length Observation of Singlet Cycloreversion of Thymine Oxetanes by Direct Photolysis Dynamic Structure of Regioregulated Poly(alkylthiophene)s Electrochemical and Spectroscopic Behavior of Iron(III) Porphyrazines in Langmuir−Schäfer Films Structural and Vibrational Characterization of Polyaniline Nanofibers Prepared from Interfacial Polymerization Thermodynamics of Micellization of β-Sheet Forming Poly(acrylic acid)-block-poly(l-valine) Hybrids The Charge-Transfer Properties of the S2 State of Fucoxanthin in Solution and in Fucoxanthin Chlorophyll-a/c2 Protein (FCP) Based on Stark Spectroscopy and Molecular-Orbital Theory Rheological Study on Rapid Recovery of Hydrogel Based on Oligomeric Electrolyte 31P NMR Investigation of Backbone Dynamics in DNA Binding Sites Interaction and Structure of Surfaces Coated by Poly(vinyl amines) of Different Line Charge Densities Raman Spectroscopy Reveals Direct Chromophore Interactions in the Leu/Gln105 Spectral Tuning Switch of Proteorhodopsins PEO−[M(CN)5NO]x- (M = Fe, Mn, or Cr) Interaction as a Driving Force in the Partitioning of the Pentacyanonitrosylmetallate Anion in ATPS: Strong Effect of the Central Atom Conjugating Luminescent CdTe Quantum Dots with Biomolecules Estimation of the Persistence Length of DNA from the Torsion Elastic Constant and Supercoiling Free Energy: Effect of Ethylene Glycol Hyperbranched Ferrocenyl Polymer Film with High Charge Transport Efficiency Nature of Water Transport and Electro-Osmosis in Nafion: Insights from First-Principles Molecular Dynamics Simulations under an Electric Field Physical Nature of Intermolecular Interactions within cAMP-Dependent Protein Kinase Active Site: Differential Transition State Stabilization in Phosphoryl Transfer Reaction Gas-Phase Protonation Thermochemistry of Adenosine Characteristics of Probe Electrospray Generated from a Solid Needle Zigzag Lipid Tubules Solvent Electrostriction-Driven Peptide Folding Revealed by Quasi-Gaussian Entropy Theory and Molecular Dynamics Simulation Thermodynamic Relationship between Structural Isomers of the Thermochromic Compound Bis(N-Isopropyl-5,6-benzosalicylideneiminato)nickel(II) Effect of Polarization on the Opsin Shift in Rhodopsins. 1. A Combined QM/QM/MM Model for Bacteriorhodopsin and Pharaonis Sensory Rhodopsin II Using Markov Models to Simulate Electron Spin Resonance Spectra from Molecular Dynamics Trajectories Dielectric Characterization of Doped M5 Noncovalent Interaction of 5,10,15,20-Tetrakis(4-N-methylpyridyl)porphyrin with Cucurbit[7]uril: A Supramolecular Architecture The Degradation Pathways in Chloride Medium of the Third Generation Anticancer Drug Oxaliplatin Theoretical Third-Order Hyperpolarizability of Paratellurite from the Finite Field Perturbation Method Viscosity-Change-Induced Density Fingering in Polyelectrolytes Stability of Complex Coacervate Core Micelles Containing Metal Coordination Polymer Polarization of Water in the First Hydration Shell of K+ and Ca2+ Ions Electrostatic Double Layer Forces in the Case of Extreme Charge Regulation Anharmonic Behavior in the Multisubunit Protein Apoferritin as Revealed by Quasi-Elastic Neutron Scattering Electron−Phonon Interactions in Ce3+-Doped Yttrium Aluminum Garnet Nanophosphors Correlation between Surface Tension and Void Fraction in Ionic Liquids Complexation of Metal Ions in Langmuir Films Formed with Two Amphiphilic Dioxadithia Crown Ethers Reformulation of Maxwell’s Equations to Incorporate Near-Solute Solvent Structure Systematic Comparison of Empirical Forcefields for Molecular Dynamic Simulation of Insulin Various Contributions to the Osmotic Second Virial Coefficient in Protein−Water−Cosolvent Solutions Electrochemical Aging of Poly(aniline) and Its Ring Substituted Derivatives Luminescent Dipyridophenazine-Ruthenium Probes for Liposome Membranes Lanthanide (Eu3+, Tb3+) Centered Hybrid Materials using Modified Functional Bridge Chemical Bonded with Silica: Molecular Design, Physical Characterization, and Photophysical Properties Self-Aggregation and Supramolecular Structure Investigations of Triton X-100 and SDP2S by NOESY and Diffusion Ordered NMR Spectroscopy Miscibility and Hydrogen-Bonding Behavior in Organic/Inorganic Polymer Hybrids Containing Octaphenol Polyhedral Oligomeric Silsesquioxane Phase Equilibria Study in Binary Systems (Tetra-n-butylphosphonium Tosylate Ionic Liquid + 1-Alcohol, or Benzene, or n-Alkylbenzene) Temperature Responsive Complex Coacervate Core Micelles With a PEO and PNIPAAm Corona Multiple Equilibria in the Complexation of Dibenzylimidazolium Bromide Salts by Cyclodextrins: Toward Controlled Self-Assembly Polaron Dynamics of Heavily Doped Regioregular and Regiorandom Poly(3-alkylthiophenes) Revealed by Electron Spin Resonance Spectroscopy Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. IV. Pairs of Different Hydrophobic Side Chains The Impact of Sterol Structure on the Interactions with Sphingomyelin in Mixed Langmuir Monolayers The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water Nuclear Magnetic Shielding of the 113Cd(II) Ion in Aqua Solution: A Combined Molecular Dynamics/Density Functional Theory Study Conformational Preferences and pKa Value of Cysteine Residue Pore Structure, Thinning Effect, and Lateral Diffusive Dynamics of Oriented Lipid Membranes Interacting with Antimicrobial Peptide Protegrin-1: 31P and 2H Solid-State NMR Study Stacking of 2,3,5-Triphenyl-2H-tetrazolium Chloride onto Polyelectrolytes Containing 4-Styrenesulfonate Groups Measurements and Predictive Models for the N-Methyl-2-pyrrolidone/Water/Methanol System Influence of Ion Transfer Kinetics on the Composition of Langmuir−Blodgett Films Combined Emulsion and Phase Inversion Techniques for the Preparation of Catalytic PVDF Microcapsules Ultrafast Vibrational Dynamics of Adenine-Thymine Base Pairs in DNA Oligomers Chain-Length Dependence of Diblock Copolymer Micellization Kinetics Studied by Stopped-Flow pH-Jump Thermodynamic and Kinetic Characterization of Host−Guest Association between Bolaform Surfactants and α- and β-Cyclodextrins Gold Nanoparticle Based NSET For Monitoring Mg2+ Dependent RNA Folding Modeling of cw-EPR Spectra of Propagating Radicals in Methacrylic Polymerization at Different Temperatures Mixing Schemes in a Urea−H2O System: A Differential Approach in Solution Thermodynamics Effects of Salt and Nanoparticles on the Segmental Motion of Poly(ethylene oxide) in Its Crystalline and Amorphous Phases: 2H and 7Li NMR Studies Frictional Properties of Surfactant-Coated Rod-Shaped Nanoparticles in Dry and Humid Dodecane Ammonium Nitrate−Polymer Glasses: A New Concept for Phase and Thermal Stabilization of Ammonium Nitrate Separation and Analysis of Dynamic Stokes Shift with Multiple Fluorescence Environments: Coumarin 153 in Bovine β-Lactoglobulin A Effects of Double-Layer Polarization and Electroosmotic Flow on the Electrophoresis of an Ellipsoid in a Spherical Cavity Preparation of Ferrite MFe2O4 (M = Co, Ni) Ribbons with Nanoporous Structure and Their Magnetic Properties Consequences of Strong Coupling between Solvation and Electronic Structure in the Excited State of a Betaine Dye Modeling and Molecular Dynamics Simulation of the Human Gonadotropin-Releasing Hormone Receptor in a Lipid Bilayer Magnetically Modified Single and Turbostratic Stacked Graphenes from Tris(2,2′-bipyridyl) Iron(II) Ion-Exchanged Graphite Oxide Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (in Situ NMP) of Vinyl Monomers Molecular Dynamics Study on the Stabilization of Dehydrated Lipid Bilayers with Glucose and Trehalose Water Droplets as Template for Next-Generation Self-Assembled Poly-(etheretherketone) with Cardo Membranes Effect of Base Sequence and Deprotonation of Guanine Cation Radical in DNA Computer Simulation of Ion Cluster Speciation in Concentrated Aqueous Solutions at Ambient Conditions Information and Classical Thermodynamic Transformations Experimental Investigation of Information Processing under Irreversible Brownian Conditions: Work/Time Analysis of Paper Chromatograms Theoretical Study of the Acid-Promoted Hydrolysis of Oxazolin-5-one: A Microhydration Model Modeling Ion Transport in Tethered Bilayer Lipid Membranes. 1. Passive Ion Permeation Hydrogen-Bond Dynamics for Water Confined in Carbon Tetrachloride−Acetone Mixtures Divisive Effect of Alcohol−Water Mixed Solvents on Growth Morphology of Calcium Carbonate Crystals Reduction-Induced Switching of Single-Molecule Conductance of Fullerene Derivatives Role of Adenine in Thymine-Dimer Repair by Reduced Flavin-Adenine Dinucleotide Infrared Spectroscopic and DFT Vibrational Mode Study of Perfluoro(2-ethoxyethane) Sulfonic Acid (PES), a Model Nafion Side-Chain Molecule Thermodynamics of Peptide Insertion and Aggregation in a Lipid Bilayer Only Subtle Protein Conformational Adaptations Are Required for Ligand Binding to Thyroid Hormone Receptors: Simulations Using a Novel Multipoint Steered Molecular Dynamics Approach Thermodynamic Characterization of Mixed Monolayers of Two Similar Amide Amphiphiles Different Only by Exchange of Substituents Position Synthesis of Electromagnetic Functionalized Nickel/Polypyrrole Core/Shell Composites Structural Dependence of Phase Transition and Dielectric Relaxation in Ferroelectric Poly(vinylidene fluoride−chlorotrifluoroethylene−trifluoroethylene)s Salt Effects on Poly(N-isopropylacrylamide) Phase Transition Thermodynamics from NMR Spectroscopy Hydrogen Bonding in 1,1′-Bi-2-naphthol within the Polarizable Continuum Model Calorimetric Relaxation in Pharmaceutical Molecular Glasses and Its Utility in Understanding Their Stability Against Crystallization Solvent-Induced Porosity in Ultrathin Amine Plasma Polymer Coatings Study on Anion Electrochemical Recognition Based on a Novel Ferrocenyl Compound with Multiple Binding Sites Density Functional Theory Studies on the Microphase Separation of Amphiphilic Comb Copolymers in a Selective Solvent Ab Initio Calculations on the Intramolecular Electron Transfer Rates of a Bis(hydrazine) Radical Cation Ion-Specific and Reversible Wetting of Imidazolium-Based Minigels A Force Field for Guanidinium-Based Ionic Liquids That Utilizes the Electron Charge Distribution of the Actual Liquid: A Molecular Simulation Study Hydrophobic Interactions in Urea−Trimethylamine-N-oxide Solutions FAMBE-pH: A Fast and Accurate Method to Compute the Total Solvation Free Energies of Proteins Irradiation of Atactic Polystyrene: Linear Energy Transfer Effects General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility Gel Formation in Suspensions of Oppositely Charged Colloids: Mechanism and Relation to the Equilibrium Phase Diagram Molecular Understanding of the UCST-Type Phase Separation Behavior of a Stereocontrolled Poly(N-isopropylacrylamide) in Bis(2-methoxyethyl) Ether Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20 Physicochemical Properties and Theoretical Modeling of Actinide Complexes with a para-tert-Butylcalix[6]arene Bearing Phosphinoyl Pendants. Extraction Capability of the Calixarene toward f Elements Spatial Fluctuations Affect the Dynamics of Motor Proteins Molecular Motions in Amorphous Ibuprofen As Studied by Broadband Dielectric Spectroscopy Soret Effect of Nonionic Surfactants in Water Studied by Different Transient Grating Setups Dynamic Self-Assembly in Ensembles of Camphor Boats Attraction between Like-Charged Polyelectrolytes in the Extended Condensation Theory Spermine Binding to Parkinson’s Protein α-Synuclein and Its Disease-Related A30P and A53T Mutants Solvation of Carbohydrates in N,N′-Dialkylimidazolium Ionic Liquids: A Multinuclear NMR Spectroscopy Study Kinetic Reconstruction of the Free-Energy Landscape The Densest Packing of AB Binary Hard-Sphere Homogeneous Compounds across all Size Ratios Phospholipid Membranes Decorated by Cholesterol-Based Oligonucleotides as Soft Hybrid Nanostructures Activity Coefficients at Infinite Dilution Measurements for Organic Solutes and Water in the Ionic Liquid 1-Butyl-3-methylimidazolium Trifluoromethanesulfonate Dielectric Relaxation, Ion Conductivity, Solvent Rotation, and Solvation Dynamics in a Room-Temperature Ionic Liquid Mott−Schottky Analysis and Impedance Spectroscopy of TiO2/6T and ZnO/6T devices Competitive Cd2+/H+ Complexation to Polyacrylic Acid Described by the Stepwise and Intrinsic Stability Constants Thermally Induced Conformation Transition of Triple-Helical Lentinan in NaCl Aqueous Solution Excited-State Proton-Transfer Dynamics of 7-Hydroxyquinoline in Room Temperature Ionic Liquids Periodic Swelling and Collapse of Polyelectrolyte Brushes Driven by Chemical Oscillation The Photodimerization of a Cinnamoyl Moiety Derivative in Dilute Solution Based on the Intramolecular Chain Interaction of Gemini Surfactant Water Inside a Hydrophobic Cavitand Molecule Long-Lived Radical Cations as Model Compounds for the Reactive One-Electron Oxidation Product of Vitamin E Thermodynamic Stability of Novel Boron Sheet Configurations Celluloses in an Ionic Liquid: the Rheological Properties of the Solutions Spanning the Dilute and Semidilute Regimes Solute−Solvent Complex Kinetics and Thermodynamics Probed by 2D-IR Vibrational Echo Chemical Exchange Spectroscopy Isothermogravimetric Determination of the Enthalpies of Vaporization of 1-Alkyl-3-methylimidazolium Ionic Liquids Do Directional Primary and Secondary Crack Patterns in Thin Films of Maghemite Nanocrystals Follow a Universal Scaling Law? First Principles Molecular Dynamics Simulation of a Task-Specific Ionic Liquid Based on Silver−Olefin Complex: Atomistic Insights into a Separation Process Adsorption of Sulfonated Dyes by Polyaniline Emeraldine Salt and Its Kinetics Solubilization of Nutraceuticals into Reverse Hexagonal Mesophases Specific Anions Effects of on the Stability of Azurin in Ice Internal Electric Field in Cytochrome C Explored by Visible Electronic Circular Dichroism Spectroscopy. Fluorescent Gel from a Self-Assembling New Chromophoric Moiety Containing Azobenzene Based Tetraamide Experimental and Theoretical Investigation of Alkali Metal Cation Interactions with Hydroxyl Side-Chain Amino Acids Experimental and Theoretical Investigation of the Decomposition of Lithiated Hydroxyl Side-Chain Amino Acids Study of the Interaction between Progesterone and β-Cyclodextrin by Electrochemical Techniques and Steered Molecular Dynamics Cis−Trans Photoisomerization of Fluorescent-Protein Chromophores Polar Symmetry in New High-Pressure Phases of Chloroform and Bromoform The Liquid−Glass and Liquid−Liquid Transitions of TPP at Elevated Pressure Optimized Explicit-Solvent Replica Exchange Molecular Dynamics from Scratch Formation Mechanism of Achiral Amphiphile-Templated Helical Mesoporous Silicas Ultrafast Time-Resolved Carotenoid to-Bacteriochlorophyll Energy Transfer in LH2 Complexes from Photosynthetic Bacteria Dynamically Correlated Regions and Configurational Entropy in Supercooled Liquids Molecular Dynamics Study of Methane Hydrate Formation at a Water/Methane Interface Superdispersible PVP-Coated Fe3O4 Nanocrystals Prepared by a “One-Pot” Reaction Crystallographic B-Factors Highlight Energetic Frustration in Aldolase Folding Micellization-Induced Conformational Change of a Chiral Proline Surfactant Phase Behavior and Rheological Properties of a Salt-Free Catanionic Surfactant TTAOH/LA/H2O System Photophysical Characters of Rationally Designed Hetero-Ring-Expanded Guanine Analogues and Effect of Cytosine Pairing Structure and Dynamics of Surfactant Interfaces in Organically Modified Clays Alcohol Cosurfactants in Hydrate Antiagglomeration Europium(3+): An Efficient Luminescence Probe for the Si to Al Ratio and Silylation Effects in the Microporous−Mesoporous Zeogrid Materials On the Role of Inherent Structures in Glass-forming Materials: II. Reconstruction of the Mean Square Displacement by Rigorous Lifting of the Inherent Structure Dynamics Phase Behavior and Microstructures of Nonionic Fluorocarbon Surfactant in Aqueous Systems Molecular Dynamics Study of the Coordination Sphere of Trivalent Lanthanum in a Highly Concentrated LiCl Aqueous Solution: a Combined Classical and Ab Initio Approach Molecular Orientation and Interface Compatibility for High Performance Organic Thin Film Transistor Based on Vanadyl Phthalocyanine Two Unexpected Roles of Water: Assisting and Preventing Functions in the Oxidation of Methane and Methanol Catalyzed by Porphyrin−Fe and Porphyrin−SH−Fe On the Role of Inherent Structures in Glass-Forming Materials: I. The Vitrification Process β-Azidoalanine as an IR Probe: Application to Amyloid Aβ(16-22) Aggregation Solvent Effects on the Fluorescence Quenching of Tryptophan by Amides via Electron Transfer. Experimental and Computational Studies Clustering Dynamics in Water/Methanol Mixtures: A Nuclear Magnetic Resonance Study at 205 K < T < 295 K Synthesis of a Fluorescent Xanthenic Derivative Useful for Labeling Amine Residues Effect of Pressure on the Transport Properties of Ionic Liquids: 1-Alkyl-3-methylimidazolium Salts Classical and Quantum Gibbs Free Energies and Phase Behavior of Water Using Simulation and Cell Theory pH-Responsive Nanoaggregation of Diblock Phosphorylcholine Copolymers Docking and Molecular Dynamics Study on the Inhibitory Activity of Coumarins on Aldose Reductase Low-Energy Chlorophyll States in the CP43 Antenna Protein Complex: Simulation of Various Optical Spectra. II Immersion of Charged Nanoparticles in a Salt Solution/Air Interface The CP43 Proximal Antenna Complex of Higher Plant Photosystem II Revisited: Modeling and Hole Burning Study. I Formation of Periodic Layered Pattern of Tetrahydrofuran Clathrate Hydrates in Porous Media Characterizing the First Steps of Amyloid Formation for the ccβ Peptide Tailor-Made Force Fields for Crystal-Structure Prediction Native and Unfolded Cytochrome cComparison of Dynamics using 2D-IR Vibrational Echo Spectroscopy Time-Resolved Fluorescent Properties of 8-Vinyl-deoxyadenosine and 2-Amino-deoxyribosylpurine Exhibit Different Sensitivity to Their Opposite Base in Duplexes Anisotropic United-Atoms (AUA) Potential for Alcohols Screening for Cocrystallization Tendency: The Role of Intermolecular Interactions Fluorescence Excitation and Emission Spectroscopy on Single MEH-PPV Chains at Low Temperature NMR and Theoretical Calculations: A Unified View of the Cis/Trans Isomerization of 2-Substituted Thiazolidines Containing Peptides Nonequilibrium Features of the Association between Poly(vinylamine) and Sodium Dodecyl Sulfate: The Validity of the Colloid Dispersion Concept Orientational Order of Difluorinated Liquid Crystals: A Comparative 13C-NMR, Optical, and Dielectric Study in Nematic and Smectic B Phases Structural Flexibility in Hydrated Proteins A Theoretical Study of the Catalytic Mechanism of Formate Dehydrogenase Photodynamic Properties of a Bispyrrolecarboxamide-Modified Hypocrellin B: The Role of Affinity and Ascorbic Acid The Physics of Heating by Time-Dependent Fields: Microwaves and Water Revisited Electroconvection in a Homeotropic Bent-Rod Nematic Liquid Crystal Beyond the Dielectric Inversion Frequency Formation of a Sandwich-Structure Assisted, Relatively Long-Lived Sulfur-Centered Three-Electron Bonded Radical Anion in the Reduction of a Bis(1-substituted-uracilyl) Disulfide in Aqueous Solution Nonlinear Optical Transmission Properties of C60 Dyads Consisting of a Light-Harvesting Diphenylaminofluorene Antenna Structure−Property Relationships of Polyselenoethers [−(CH2)ySe−]x (y = 1, 2, and 3) and Related Polyethers and Polysulfides Modeling the Microhydration of Protonated Alanine Small-Angle X-ray Scattering Studies on Structures of an Estrogen-Related Receptor α Ligand Binding Domain and Its Complexes with Ligands and Coactivators Adsorption of Copolymers in a Selective Nanoslit: A Hybrid Density Functional Theory Induction and Structural Control of Chiral Nematic Phases by the Use of Photoresponsive Tris(β-diketonato) Co(III) and Ru(III) Complexes Aggregation Behavior and Chromonic Liquid Crystal Phase of a Dye Derived from Naphthalenecarboxylic Acid Experimental Investigation of Electrostatic Particle−Particle Interactions in Optoelectronic Tweezers Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models Structure and Vibrational Dynamics of Model Compounds of the [FeFe]−Hydrogenase Enzyme System via Ultrafast Two-Dimensional Infrared Spectroscopy Grafting Derivatives of Mn6 Single-Molecule Magnets with High Anisotropy Energy Barrier on Au(111) Surface Abnormal Viscosity Increment Observed for an Ionic Liquid by Dissolving Lithium Chloride Observation of Rotated-Oriented Attachment during the Growth of Ag2S Nanorods under Mediation of Protein Synchronization of Ion Exchangers by an Oscillating Electric Field: Theory Field-Effect-Transistor Sensor Based on Enzyme-Functionalized Polypyrrole Nanotubes for Glucose Detection Origins of the Different Metal Preferences of Escherichia coli Peptide Deformylase and Bacillus thermoproteolyticus Thermolysin: A Comparative Quantum Mechanical/Molecular Mechanical Study Phase Changes in Supported Planar Bilayers of 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine π* Orbital System of Alternating Phenyl and Ethynyl Groups: Measurements and Calculations Do Probe Molecules Influence Water in Confinement? Chemical Stability and Reactivity of Deprotonated Oligonucleotides (DNA) in the Gas Phase: Protonation and Solvation with Hydrogen Bromide Computational Study of the Structures of Gaseous Helium-3 at Low Temperature Formation of Nematic Liquid Crystals of Sterically Stabilized Layered Double Hydroxide Platelets Electrochemistry and Electrochemiluminescence of [Ru(II)-tris(bathophenanthroline-disulfonate)]4− in Aprotic Conditions and Aqueous Buffers Molecular Dynamics Simulations of the Thermal Conductivity of Methane Hydrate The pH Inside a Swollen Polyelectrolyte Gel: Poly(N-Vinylimidazole) Correlation between Dielectric/Organic Interface Properties and Key Electrical Parameters in PPV-based OFETs Aggregation Behavior of Pluronic Triblock Copolymer in 1-Butyl-3-methylimidazolium Type Ionic Liquids Testing for Violations of Microscopic Reversibility in ATP-Sensitive Potassium Channel Gating Size-Dependent Thermodynamic Properties of Metallic Nanowires Enumeration of Not-Yet-Synthesized Zeolitic Zinc Imidazolate MOF Networks: A Topological and DFT Approach γ-Cyclodextrin Forms a Highly Compressible Complex with 1-Adamantanecarboxylic Acid Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water Modeling the Phase Behavior of H2S + n-Alkane Binary Mixtures Using the SAFT-VR+D Approach Alkylammonium-Based Protic Ionic Liquids Part I: Preparation and Physicochemical Characterization Response to “Comment on ‘A Re-Examination of Reversibility in Reaction Models for the Spontaneous Emergence of Homochirality’” Intramolecular Charge Transfer Reaction, Polarity, and Dielectric Relaxation in AOT/Water/Heptane Reverse Micelles: Pool Size Dependence Raman Scattering Properties of a Protonic Titanate HxTi2-x/4◻x/4O4·H2O (◻, vacancy; x = 0.7) with Lepidocrocite-Type Layered Structure Comment on “Re-Examination of Reversibility in Reaction Models for the Spontaneous Emergence of Homochirality” Transport Properties of Highly Ordered Heterogeneous Ion-Exchange Membranes Thermodynamic Origin of Hofmeister Ion Effects Hybrid Materials from Intermolecular Associations between Cationic Lipid and Polymers Mechanistic Study on Electrochemical Deposition of Conjugated Polymers in Centrifugal Fields Aggregation-Enhanced Emissions of Intramolecular Excimers in Disubstituted Polyacetylenes Formation of Intramolecular Poly(4-hydroxystyrene) Dimer Radical Cation Single Ion Diffusive Transport within a Poly(styrene sulfonate) Polymer Brush Matrix Probed by Fluorescence Correlation Spectroscopy Average Electron Tunneling Route of the Electron Transfer in Protein Media Optimization of Interactions between a Cationic Conjugated Polymer and Chromophore-Labeled DNA for Optical Amplification of Fluorescent Sensors Interaction between Room Temperature Ionic Liquid [bmim]BF4 and DNA Investigated by Electrochemical Micromethod Binding to DNA Purine Base and Structure−Activity Relationship of a Series of Structurally Related Ru(II) Antitumor Complexes: A Theoretical Study Orientational Ordering of Crystal Domains in Ionic Liquid Based Mixtures Study of the Adsorption of Organic Molecules on Transition Metal Exchanged Zeolites via Solid State NMR. Part 1: Theoretical Aspects Time-Resolved Mapping of Water Diffusion Coefficients in a Working Soft Actuator Device Effect of Molecular Architecture on Phase Behavior of Graft Copolymers Gas-Phase Mechanisms of Degradation of Hazardous Organophosphorus Compounds: Do They Follow a Common Pattern of Alkaline Hydrolysis Reaction As in Phosphotriesterase? Alkylammonium-Based Protic Ionic Liquids. II. Ionic Transport and Heat-Transfer Properties: Fragility and Ionicity Rule Study of the Adsorption of Organic Molecules on Transition Metal Exchanged Zeolites via Solid State NMR. Part 2: Adsorption of Organic Molecules on Zeolite NaX, CaX, and CaCoX Electronic Spectroscopic Study of Solvation of a Ketocyanine Dye in Ternary Solvent Mixtures Atomistic Computer Simulation and Experimental Study on the Dynamics of the n-Cyanobiphenyls Mesogenic Series Thermodynamic Investigation of the Redox Properties for Ceria−Hafnia, Ceria−Terbia, and Ceria−Praseodymia Solid Solutions DFT Based Monte Carlo Simulations of Poly(9,9-dialkylfluorene-2,7-diyl) Polymers in Solution Structure of Synthetic Transmembrane Lipid Membranes at the Solid/Liquid Interface Studied by Specular X-ray Reflectivity The 140-GHz (D-Band) Saturation Transfer Electron Paramagnetic Resonance Studies of Macromolecular Dynamics in Conducting Polymers Confinement-Dependent Below-Gap State in PbS Quantum Dot Films Probed by Continuous-Wave Photoinduced Absorption Understanding Correlation Effects for Ion Conduction in Polymer Electrolytes Modeling Self-Assembly Processes Driven by Nonbonded Interactions in Soft Materials Energetics and Kinetics of Primary Charge Separation in Bacterial Photosynthesis Quaternary Ammonium Room-Temperature Ionic Liquid Including an Oxygen Atom in Side Chain/Lithium Salt Binary Electrolytes: Ab Initio Molecular Orbital Calculations of Interactions between Ions Polymorphic Packing and Dynamics of Biodegradable Poly(3-hydroxypropionate) Assessing Atomistic and Coarse-Grained Force Fields for Protein−Lipid Interactions: the Formidable Challenge of an Ionizable Side Chain in a Membrane Potential of Mean Force and pKa Profile Calculation for a Lipid Membrane-Exposed Arginine Side Chain How Electron Localization Function Quantifies and Pictures Chemical Changes in a Solid: The B3 → B1 Pressure Induced Phase Transition in BeO Structural Transformation of LiVOPO4 to Li3V2(PO4)3 with Enhanced Capacity The Binding Orientation of a Norindenoisoquinoline in the Topoisomerase I−DNA Cleavage Complex Is Primarily Governed by π−π Stacking Interactions Porphyrin J-Aggregates Stabilized by Ferric Myoglobin in Neutral Aqueous Solution Simulating Equilibrium Surface Forces in Polymer Solutions Using a Canonical Grid Method Staggered Alignment of Quadrupolar Molecules Inside Carbon Nanotubes Formation and Microstructure Transition of F127/TX-100 Complex External Electrostatic Interaction versus Internal Encapsulation between Cationic Dendrimers and Negatively Charged Drugs: Which Contributes More to Solubility Enhancement of the Drugs? Secondary Relaxation Behavior in a Strong Glass Fourier Transform Infrared Spectroscopic Study of Water-in-Supercritical CO2 Microemulsion as a Function of Water Content Electrostatic Relaxation and Hydrodynamic Interactions for Self-Diffusion of Ions in Electrolyte Solutions Electronic Properties of Star-Shaped Oligofluorenes Containing an Isotruxene Core: Interplay of Para and Ortho Conjugation Effects in Phenylene-Based π Systems Distinguishing Chromophore Structures of Photocycle Intermediates of the Photoreceptor PYP by Transient Fluorescence and Energy Transfer Crystal Structure of an Anhydrous Form of Trehalose: Structure of Water Channels of Trehalose Polymorphism Aromatic Amino Acids Providing Characteristic Motifs in the Raman and SERS Spectroscopy of Peptides Conformational Preferences and Cis−Trans Isomerization of L-Lactic Acid Residue Molecular Fibers Based on the Honeycomb-Like Self-Assembly of an α-Helical Polypeptide Temperature Behavior of the Electric Field-Induced Entropy Increment within a Homologous Series of Nematogenic Compounds Guanidinium Chloride Molecular Diffusion in Aqueous and Mixed Water−Ethanol Solutions Role of Chirality of the Sugar Ring in the Ribosomal Peptide Synthesis A Nanoreactor for Tuning the Chemical Reactivity of a Solute Peptide Cysteine Thiyl Radicals Abstract Hydrogen Atoms from Surrounding Amino Acids: The Photolysis of a Cystine Containing Model Peptide Nanocomposite Ion Gels Based on Silica Nanoparticles and an Ionic Liquid: Ionic Transport, Viscoelastic Properties, and Microstructure Phosphorylation of Osteopontin Is Required for Inhibition of Calcium Oxalate Crystallization Effect of Side-chain Length on the Side-chain Dynamics of α-Helical Poly(L-glutamic acid) as Probed by a Fluorescence Blob Model Folding Kinetics of a Naturally Occurring Helical Peptide: Implication of the Folding Speed Limit of Helical Proteins Hydrogen Bond Breaking Mechanism and Water Reorientational Dynamics in the Hydration Layer of Lysozyme Amphiphilic Siloxane Phosphonate Macromolecule Monolayers at the Air/Water Interface: Effects of Structure and Temperature Binding Interaction of Cationic Phenazinium Dyes with Calf Thymus DNA: A Comparative Study Cross-Diffusion in a Water-in-Oil Microemulsion Loaded with Malonic Acid or Ferroin. Taylor Dispersion Method for Four-Component Systems Theory and Computer Simulation of Solute Effects on the Surface Tension of Liquids Elastic Incoherent Neutron Scattering on Systems of Biophysical Interest: Mean Square Displacement Evaluation from Self-Distribution Function Drifting Periodic Structures in a Degenerate-Planar Bent-Rod Nematic Liquid Crystal Beyond the Dielectric Inversion Frequency Brownian Pump in Nonlinear Diffusive Media Probing the Effect of the Binding Site on the Electrostatic Behavior of a Series of Carotenoids Reconstituted into the Light-Harvesting 1 Complex from Purple Photosynthetic Bacterium Rhodospirillum rubrum Detected by Stark Spectroscopy Entropy and Free Energy of a Mobile Protein Loop in Explicit Water Potential Energy Landscape of Bis(fluorosulfonyl)amide Aggregation Behavior of Fluorocarbon and Hydrocarbon Cationic Surfactant Mixtures: A Study of 1H NMR and 19F NMR Highly Hydrothermally Stable Microporous Silica Membranes for Hydrogen Separation Computer Simulations of the Refolding of Sperm Whale Apomyoglobin from High-Temperature Denaturated State pH-Dependent Behaviors of Electroactive Myoglobin Loaded into Layer-by-Layer Films Assembled with Alginate and Hydroxyethyl Cellulose Ethoxylate Effect of the Air−Water Interface on the Structure of Lysozyme in the Presence of Guanidinium Chloride Electromagnetic Functionalized Cage-like Polyaniline Composite Nanostructures Thermodynamics and Biological Properties of the Aqueous Solutions of New Glucocationic Surfactants High-Resolution STM Imaging of Novel Single G4-DNA Molecules Aqueous Laponite Clay Dispersions in the Presence of Poly(ethylene oxide) or Poly(propylene oxide) Oligomers and their Triblock Copolymers Poly(amidoamine) Dendrimers on Lipid Bilayers II: Effects of Bilayer Phase and Dendrimer Termination Conformation of Poly(styrene sulfonate) Layers Physisorbed from High Salt Solution Studied by Force Measurements on Two Different Length Scales Poly(amidoamine) Dendrimers on Lipid Bilayers I: Free Energy and Conformation of Binding Loading and Release Mechanisms of a Biocide in Polystyrene-Block-Poly(acrylic acid) Block Copolymer Micelles Can Coil-to-Globule Transition of a Single Chain Be Treated as a Phase Transition? Probing Local Effects in Silica Sol−Gel Media by Fluorescence Spectroscopy of p-DASPMI Finite-Element Model of Interaction between Fungal Polysaccharide and Monoclonal Antibody in the Capsule of Cryptococcus neoformans Spontaneous Formation of Super Water-Repellent Fractal Surfaces in Mixed Wax Systems Order−Order and Order−Disorder Transitions in Thin Films of an Amphiphilic Liquid Crystalline Diblock Copolymer Theoretical Study of Excitation Energy Transfer in DNA Photolyase The Energy Landscape of a Selective Tumor-Homing Pentapeptide Visualizing the Dose Distribution and Linear Energy Transfer by 1D and 2D ESR Imaging: A Potassium Dithionate Dosimeter Irradiated with C6+ and N7+ Ions New Insights into Structural Alteration of Enamel Apatite Induced by Citric Acid and Sodium Fluoride Solutions Self-Oscillating Polymer Fueled by Organic Acid Folding Pathways and Rates for the Three-Stranded β-Sheet Peptide Beta3s using Discrete Path Sampling Rate of Two-Dimensional Nucleation: Verifying Classical and Atomistic Theories by Monte Carlo Simulation Ultraviolet Resonance Raman Spectroscopy of Folded and Unfolded States of an Integral Membrane Protein Supported Phospholipid Membrane Interactions with 1-Butyl-3-methylimidazolium Chloride Surface Morphology of Nanostructured Polymer-Based Activated Carbons On the Self-Aggregation and Fluorescence Quenching Aptitude of Surfactant Ionic Liquids Can Nature’s Design be Improved Upon? High Strength, Transparent Nacre-Like Nanocomposites with Double Network of Sacrificial Cross Links Early Stages of Formation of Branched Host−Guest Supramolecular Polymers Determination of Surface Area and Porosity of Small, Nanometer-Thick Films by Quartz Crystal Microbalance Measurement of Gas Adsorption Molecular-Sieving Capabilities of Mesoporous Carbon Membranes Spin-Canting and Magnetic Anisotropy in Ultrasmall CoFe2O4 Nanoparticles Thermodynamics and Kinetics of Intramolecular Water Assisted Proton Transfer in Na+-1-Methylcytosine Water Complexes Multiple Time Scale Behaviors and Network Dynamics in Liquid Methanol Searching for Voids in Liquids with Optical Kerr Effect Spectroscopy One-Dimensional Barrier-Preserving Free-Energy Projections of a β-sheet Miniprotein: New Insights into the Folding Process Enantioselectivity in Random Deposition Processeses on Template Surfaces Retinal Models: Comparison of Electronic Absorption Spectra in the Gas Phase and in Methanol Solution Keggin Polyoxoanions in Aqueous Solution: Ion Pairing and Its Effect on Dynamic Properties by Molecular Dynamics Simulations Exploring the Picosecond Time Domain of the Solvation Dynamics of Coumarin 153 within β-Cyclodextrins Oscillatory Symmetry Breaking in the Soai Reaction Liquid-Phase Structure of Dialkylimidazolium Ionic Liquids from Computer Simulations Stimuli-Responsive Controlled Growth of Mono- and Bidimensional Particles from Basic Zirconium Sulfate Hydrosols Processable Hybrids of Ferrocene-Containing Poly(phenylacetylene)s and Carbon Nanotubes: Fabrication and Properties High-Field EPR and ESEEM Investigation of the Nitrogen Quadrupole Interaction of Nitroxide Spin Labels in Disordered Solids: Toward Differentiation between Polarity and Proticity Matrix Effects on Protein Function Theory for Spin−Lattice Relaxation of Spin Probes on Weakly Deformable DNA Parallel-Oriented Fibrogenesis of a β-Sheet Forming Peptide on Supported Lipid Bilayers β-Hairpin Folding by a Model Amyloid Peptide in Solution and at an Interface Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations Pressure-Induced Phase Transitions in Crystalline L- and DL-Cysteine Metahybrid Density Functional Theory and Correlated ab Initio Studies on Microhydrated Adenine−Thymine Base Pairs Helix Forming Tendency of Valine Substituted Poly-Alanine: A Molecular Dynamics Investigation Energy Transport in Peptide Helices: A Comparison between High- and Low-Energy Excitations Photocatalytic Degradation of Poly(Acrylamide-co-acrylic Acid) On the Cooperativity of Cation−π and Hydrogen Bonding Interactions Quantum Mechanical/Molecular Mechanical Study on the Mechanisms of Compound I Formation in the Catalytic Cycle of Chloroperoxidase: An Overview on Heme Enzymes Ultrafast Photoinduced Charge Separation in Naphthalene Diimide Based Multichromophoric Systems in Liquid Solutions and in a Lipid Membrane Polyionic Charge Density Plays a Key Role in Differential Recognition of Mobile Ions by Biopolymers Stable Aromatic Dianion in Water Isolating the Effect of Torsional Defects on Mobility and Band Gap in Conjugated Polymers Energy-Driven Asymmetric Partitioning of a Semiflexible Polymer between Interconnected Cavities Exocytosis of a Single Bovine Adrenal Chromaffin Cell: The Electrical and Morphological Studies Chiral Protein Scissors Activated by Light: Recognition and Protein Photocleavage by a New Pyrenyl Probe Binding Strength of Sodium Ions in Cellulose for Different Water Contents Wormlike Morphology Formation and Stabilization of “Pluronic P123” Micelles by Solubilization of Pentaerythritol Tetraacrylate Fabrication of a Novel Glucose Biosensor Based on a Highly Electroactive Polystyrene/Polyaniline/Au Nanocomposite Remarkable Metal Counterion Effect on the Internucleotide J-Couplings and Chemical Shifts of the N−H···N Hydrogen Bonds in the W−C Base Pairs Nucleation of Calcium Carbonate as Polymorphic Crystals in the Presence of Lipid A-Diphosphate Folding Control and Unfolding Free Energy of Yeast Iso-1-cytochrome c Bound to Layered Zirconium Phosphate Materials Monitored by Surface Plasmon Resonance Concentration Dependence of Ionic Transport in Dilute Organic Electrolyte Solutions Phase Diagram of Androsterol−Dipalmitoylphosphatidylcholine Mixtures Dispersed in Excess Water Water Simulation Model with Explicit Three-Molecule Interactions Dual-Focus Fluorescence Correlation Spectroscopy of Colloidal Solutions: Influence of Particle Size First Study on the Thermo-Solvatochromism in Aqueous 1-(1-Butyl)-3-methylimidazolium Tetrafluoroborate: A Comparison between the Solvation by an Ionic Liquid and by Aqueous Alcohols Antioxidant Nanoreactor Based on Superoxide Dismutase Encapsulated in Superoxide-Permeable Vesicles Chemical-to-Mechanical Energy Conversion in Biomacromolecular Machines: A Plasmon and Optimum Control Theory for Directional Work. 1. General Considerations Evolution in the Supramolecular Complexes between Poly(phenylene ethynylene)-Based Polyelectrolytes and Octadecyltrimethylammonium Bromide as Revealed by Fluorescence Correlation Spectroscopy Peptide Hydrolysis Catalyzed by Matrix Metalloproteinase 2: A Computational Study Thermal Diffusion and Molecular Diffusion Values for Some Alkane Mixtures: A Comparison between Thermogravitational Column and Thermal Diffusion Forced Rayleigh Scattering Cryogenic Separation of Hydrogen Isotopes in Single-Walled Carbon and Boron-Nitride Nanotubes: Insight into the Mechanism of Equilibrium Quantum Sieving in Quasi-One-Dimensional Pores Mechanistic Studies of Cu(II) Binding to Amyloid-β Peptides and the Fluorescence and Redox Behaviors of the Resulting Complexes Transient 2D-IR Spectroscopy of Thiopeptide Isomerization Determinants for Membrane Fusion Induced by Cholesterol-Modified DNA Zippers Revised Charge Equilibration Potential for Liquid Alkanes Characterizing Multiple Molecular States in Single-Molecule Multiparameter Fluorescence Detection by Probability Distribution Analysis Dynamic Interfacial Properties of Poly(ethylene glycol)-Modified Ferritin at the Solid/Liquid Interface Biophysical Studies on the Full-Length Human Cyclin A2: Protein Stability and Folding/Unfolding Thermodynamics Enzyme Flexibility and the Catalytic Mechanism of Farnesyltransferase: Targeting the Relation Confinement and Surface Effects on the Molecular Dynamics of a Nematic Mixture Investigated by Dielectric Relaxation Spectroscopy Electrostatics of B-DNA in NaCl and CaCl2 Solutions: Ion Size, Interionic Correlation, and Solvent Dielectric Saturation Effects Unbinding Transition in Lipid Multibilayers Induced by Copper(II) Ions NMR Studies of Molecular Conformations in α-Cyclodextrin Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies De novo Refolding and Aggregation of Insulin in a Nonaqueous Environment: An Inside out Protein Remake Tailoring GaN Semiconductor Surfaces with Biomolecules Amide I Infrared Spectral Features Characteristic of Some Untypical Conformations Appearing in the Structures Suggested for Amyloids Analysis of the Structural and Dynamic Properties of Human N-Terminal Domain of Apolipoprotein E by Molecular Dynamics Simulations Structure−Property Relationships in the Crystals of the Smallest Amino Acid: An Incoherent Inelastic Neutron Scattering Study of the Glycine Polymorphs Effect of Sorbed Methanol, Current, and Temperature on Multicomponent Transport in Nafion-Based Direct Methanol Fuel Cells Electron Spin Resonance Investigation of Microscopic Viscosity, Ordering, and Polarity in Nafion Membranes Containing Methanol−Water Mixtures Aggregation Properties of Diacyl Lysine Surfactant Compounds: Hydrophobic Chain Length and Counterion Effect Temperature Dependence of Dimerization and Dewetting of Large-Scale Hydrophobes: A Molecular Dynamics Study Photosensitized Breakage and Damage of DNA by CdSe−ZnS Quantum Dots Structure and Dynamics of a Bisurea-Based Supramolecular Polymer in n-Dodecane Annulated Dinuclear Metal-Free and Zn(II) Phthalocyanines: Photophysical Studies and Quantum Mechanical Calculations How CO Binds to Hexacoordinated Heme in Neuroglobin Protein Mixture Diffusion in Nanoporous Adsorbents: Equivalence of Fickian and Maxwell−Stefan Approaches Statistical Rate Theory Determination of Water Properties below the Triple Point Role of Methyl in the Phase Transition of Poly(N-isopropylmethacrylamide) Surface-Directed Phase Separation via a Two-Step Quench Process in Binary Polymer Mixture Films with Asymmetry Compositions Anomalous Diffusion of Fatty Acid Vesicles Driven by Adhesion Gradients Interaction Between 14mer DNA Oligonucleotide and Cationic Surfactants of Various Chain Lengths Thermally Changing Lattice Distance of Lamella in the Hydrated Solid of Octadecyltrimethylammonium Chloride Solvent-Free MALDI Investigation of the Cationization of Linear Polyethers with Alkali Metals Influence of DNA Structure on Adjacent Site Cooperative Binding Spectroscopic Observation of Critical Guest Concentration Appearing in tert-Butyl Alcohol Clathrate Hydrate The Chameleon-like Nature of Zwitterionic Micelles: The Intrinsic Relationship of Anion and Cation Binding in Sulfobetaine Micelles Why 1-NH and 3-NH Protons of D-Biotin Exhibit Different Activities in Aqueous Solution What Governs the Charge Transfer in DNA? The Role of DNA Conformation and Environment Chiral Transformation of Cyanine Dye Aggregates Induced by Small Peptides Characterization of Langmuir−Blodgett Film Using Differential Charging in X-ray Photoelectron Spectroscopy Protonation and Conformational Dynamics of GFP Mutants by Two-Photon Excitation Fluorescence Correlation Spectroscopy Analysis of the Unfolding Process of Green Fluorescent Protein by Molecular Dynamics Simulation Molecular Dynamics Simulation Study of the Influence of Chirality on the Stability of the Smectic Q Liquid Crystal Phase Molecular Dynamics Study of the Solvation of an α-Helical Transmembrane Peptide by DMSO Effect of Loop Orientation on Quadruplex−TMPyP4 Interaction Noncovalent Assembly of a Metalloporphyrin and an Iron Hydrogenase Active-Site Model: Photo-Induced Electron Transfer and Hydrogen Generation Equilibrium Isotope Effects in the Preparation and Isothermal Decomposition of Ternary Hydrides Pd(HxD1−x)y (0 < x < 1 and y > 0.6) Influence of the Displacement out of the Center of Mass and Nonaxiality of the Dipole on the Thermodynamics of Liquids Composed of Linear Dipole Molecules Difference of Solute−Solvent Interactions of cis- and trans-1,2-Dichloroethylene in Supercritical CO2 Investigated by Raman Spectroscopy Dense Packings of Hard Spheres of Different Sizes Based on Filling Interstices in Uniform Three-Dimensional Tilings Validity of the “Sharp-Kink Approximation” for Water and Other Fluids Variance Minimization of Free Energy Estimates from Optimized Expanded Ensembles Structure of Ca(BD4)2 β-Phase from Combined Neutron and Synchrotron X-ray Powder Diffraction Data and Density Functional Calculations Modeling of Supramolecular Structure and Dielectric Properties of Butanols from Melting Point to Supercritical State Integrated Approach for Modeling the Emission Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Polar Environments Double-Polyelectrolyte, Like-Charged Amphiphilic Diblock Copolymers: Swollen Structures and pH- and Salt-Dependent Lyotropic Behavior Flexibility of Human Cytochromes P450: Molecular Dynamics Reveals Differences between CYPs 3A4, 2C9, and 2A6, which Correlate with Their Substrate Preferences Effect of Co2P on Electrochemical Performance of Li(Mn0.35Co0.2Fe0.45)PO4/C Solvent−Solute Interactions in Hydrofluoroalkane Propellants Shear Viscosity of the Ionic Liquid 1-n-Butyl 3-Methylimidazolium Hexafluorophosphate [bmim][PF6] Computed by Reverse Nonequilibrium Molecular Dynamics J-Aggregates of Diprotonated Tetrakis(4-sulfonatophenyl)porphyrin Induced by Ionic Liquid 1-Butyl-3-Methylimidazolium Tetrafluoroborate Magnetostructural Study of 2-(4-N-tert-Butylaminoxylphenyl)benzimidazole Quantification of the Binding Constant of Copper(II) to the Amyloid-Beta Peptide Crystal and Molecular Structure of DL-Serine Hydrochloride Studied by X-Ray Diffraction, Low-Temperature Fourier Transform Infrared Spectroscopy and DFT(B3LYP) Calculations Geometrical and Electronic Structure Variability of the Sugar−phosphate Backbone in Nucleic Acids Molecular Model for Toughening in Double-Network Hydrogels Stable Photochromism and Controllable Reduction Properties of Surfactant-Encapsulated Polyoxometalate/Silica Hybrid Films Proton Translocation and Electronic Relaxation along a Hydrogen-Bonded Molecular Wire in a 6-Hydroxyquinoline/Acetic Acid Complex Encapsulating a Single G-Quadruplex Aptamer in a Protein Nanocavity Fibronectin Adsorption on Tantalum: The Influence of Nanoroughness Structure and Thermotropic phase Behavior of Fluorinated Phospholipid Bilayers: A combined Attenuated Total Reflection FTIR Spectroscopy and Imaging Ellipsometry Study Effect of Solvent on the Phase Diagram of a Simple Anisotropic Model of Globular Proteins Stability of Integral Membrane Proteins under High Hydrostatic Pressure: The LH2 and LH3 Antenna Pigment−Protein Complexes from Photosynthetic Bacteria Interaction of Water with the Model Ionic Liquid [bmim][BF4]: Molecular Dynamics Simulations and Comparison with NMR Data Comparative Study of Insulin Chain-B in Isolated and Monomeric Environments under External Stress pKa of Residue 66 in Staphylococal nuclease. I. Insights from QM/MM Simulations with Conventional Sampling Molecular Dynamics Study of the Temperature-Dependent Optical Kerr Effect Spectra and Intermolecular Dynamics of Room Temperature Ionic Liquid 1-Methoxyethylpyridinium Dicyanoamide Molecular Modeling of the Structure and Dynamics of the Interlayer Species of ZnAlCl Layered Double Hydroxide Two-Dimensional Miscibility Studies of Alamethicin and Selected Film-Forming Molecules Solvent Interactions with [Val5]angiotensin II in Ethanol−Water Chemiluminescence from the Decomposition of Peroxymonocarbonate Catalyzed by Gold Nanoparticles Coarse-Grained Molecular Dynamics Studies of the Concentration and Size Dependence of Fifth- and Seventh-Generation PAMAM Dendrimers on Pore Formation in DMPC Bilayer Influence of Chiral Ionic Liquids on the Excited-State Properties of Naproxen Analogs Structure and Stability of Short β-Peptide Nanotubes: A Non-Natural Representative of Collagen? Ionic Effects in Collapse of Polyelectrolyte Brushes Facile Method for Fabrication of Nanocomposite Films with an Ordered Porous Surface Improved Micellar Hydration and Gelation Characteristics of PEO−PPO−PEO Triblock Copolymer Solutions in the Presence of LiCl Reactions of NO2Cl with Imidazole: A Model Study for the Corresponding Reactions of Guanine Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA Chitosan-Based Aerogels with High Adsorption Performance Atomistic Mechanism of Protein Denaturation by Urea Revealing Anharmonic Couplings and Energy Relaxation in DNA Oligomers by Ultrafast Infrared Spectroscopy Estimating the “Steric Clash” at cis Peptide Bonds Thickness of the Hydration Layer of a Protein from Molecular Dynamics Simulation Coordination of Thrombolytic Pro-Ala-Lys peptides with Cu (II): Leading to Nanoscale Self-assembly, Increase of Thrombolytic Activity and Additional Vasodilation Enhanced Triplet Formation by Twisted Intramolecular Charge-Transfer Excited States in Conjugated Oligomers and Polymers Ionic Liquids. Combination of Combustion Calorimetry with High-Level Quantum Chemical Calculations for Deriving Vaporization Enthalpies Characterization of the Tetratricopeptide-Containing Domain of BUB1, BUBR1, and PP5 Proves That Domain Amphiphilicity over Amino Acid Sequence Specificity Governs Protein Adsorption and Interfacial Activity Local Bond Average for the Thermally Induced Lattice Expansion π Stack Structure and Hole Transfer Couplings in DNA Hairpins and DNA. A Combined QM/MD Study Effect of Cations on the Structure of Bilayers Formed by Lipopolysaccharides Isolated from Pseudomonas aeruginosa PAO1 Liquid Structure of the Ionic Liquid, 1-Methyl-4-cyanopyridinium Bis{(trifluoromethyl)sulfonyl}imide Determined from Neutron Scattering and Molecular Dynamics Simulations Model Systems for Poly(Acrylic Acid) Main-Chain Radicals Based on the Kemp’s Triacid Framework Study on Physicochemical Properties of Ionic Liquids Based on Alanine [Cnmim][Ala] (n = 2,3,4,5,6) Effect of Hydrocarbon Chain and pH on Structural and Topographical Characteristics of Phospholipid Monolayers Rational Surface Design for Molecular Dynamics Simulations of Porous Polymer Adsorbent Media Overcharging, Charge Inversion, and Reentrant Condensation: Using Highly Charged Polyelectrolytes in Tetravalent Salt Solutions as an Example of Study Infrared Spectra of a Model Phenol-Amine Proton Transfer Complex in Nanoconfined CH3Cl Irradiation of the Porphyrin Causes Unfolding of the Protein in the Protoporphyrin IX/β-Lactoglobulin Noncovalent Complex Evidence for a Size Dependent Nucleation Mechanism in Solid State Polymorph Transformations Competitive Adsorption of Neutral Comb Polymers and Sodium Dodecyl Sulfate at the Air/Water Interface Application of a New Statistical Mechanical Model for Calculating Kirkwood Factors in Alkanol−Heptane Mixtures Quantitative Structure−Property Relationships for Longitudinal, Transverse, and Molecular Static Polarizabilities in Polyynes Vesicle-to-Spherical Micelle-to-Tubular Nanostructure Transition of Monomethoxy-poly(ethylene glycol)−poly(trimethylene carbonate) Diblock Copolymer Confinement of Polar Solvents within β-Cyclodextrins New Insights into the Photophysics of DsRed by Multiparameter Spectroscopy on Single Proteins Chelation of Transition Metal Ions by Peptide Nanoring Hydrogen Tunneling in an Enzyme Active Site: A Quantum Wavepacket Dynamical Perspective Influence of Ions on the Structural Organization of Dipolar Liquids Probed by the Noncoincidence Effect: Experimental and Quantum Chemical Results Computational Study of Solvent Effects on the Molecular Self-Assembly of Tetrolic Acid in Solution and Implications for the Polymorph Formed from Crystallization Ultrathin-Film Growth of para-Sexiphenyl (II): Formation of Large-Size Domain and Continuous Thin Film Dynamic Effects on Colloidal Electric Interactions Excited-State Proton Transfer Behavior of 7-Hydroxy-4-methylcoumarin in AOT Reverse Micelles On the Theory of Solute Solubility in Mixed Solvents Conformational Analysis of 1-Butyl-3-methylimidazolium by CCSD(T) Level Ab Initio Calculations: Effects of Neighboring Anions Orientational Dynamics of Water in the Nafion Polymer Electrolyte Membrane and Its Relationship to Proton Transport Stepwise Hydration of Protonated Proline Two-Particle Entropy and Structural Ordering in Liquid Water Effect of Electrostatic Interaction on the Location of Molecular Probe in Polymer−Surfactant Supramolecular Assembly: A Solvent Relaxation Study Solvation of Perfluorooctane and Octane in Water, Methanol, Acetonitrile, and Aqueous Mixtures of Methanol and Acetonitrile Amidicity Change as a Significant Driving Force and Thermodynamic Selection Rule of Transamidation Reactions. A Synergy between Experiment and Theory Polyion Complex Nanomaterials from Block Polyelectrolyte Micelles and Linear Polyelectrolytes of Opposite Charge. 2. Dynamic Properties Surface Behavior and Peptide−Lipid Interactions of the Cyclic Neuropeptide Melanin Concentrating Hormone Surface Tension and Tolman Length of Spherical Particulate in Contact with Fluid Interaction between Thymine Dimer and Flavin−Adenine Dinucleotide: A DFT and Direct Ab Initio Molecular Dynamics Study Modulated Photophysics of 3-Pyrazolyl-2-pyrazoline Derivative Entrapped in Micellar Assembly Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation Fluorescence Anisotropy of Ionic Probes in AOT Reverse Micelles: Influence of Water Droplet Size and Electrostatic Interactions on Probe Dynamics Deposition at Glancing Angle, Surface Roughness, and Protein Adsorption: Monte Carlo Simulations Quenching and Dequenching of Pyrene Fluorescence by Nucleotide Monophosphates in Cationic Micelles Anisotropic Demineralization and Oriented Assembly of Hydroxyapatite Crystals in Enamel: Smart Structures of Biominerals Determination of the Line Tension of Giant Vesicles from Pore-Closing Dynamics Interactions between Spiropyrans and Room-Temperature Ionic Liquids: Photochromism and Solvatochromism Extraction of Electrode Kinetic Parameters from Microdisc Voltammetric Data Measured under Transport Conditions Intermediate between Steady-State Convergent and Transient Linear Diffusion As Typically Applies to Room Temperature Ionic Liquids Continuum Polarizable Force Field within the Poisson−Boltzmann Framework Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters Origin of the Absorption Maxima of the Photoactive Yellow Protein Resolved via Ab Initio Multiconfigurational Methods Anion Fractionation and Reactivity at Air/Water:Methanol Interfaces. Implications for the Origin of Hofmeister Effects Ultrathin-Film Growth of para-Sexiphenyl (I): Submonolayer Thin-Film Growth as a Function of the Substrate Temperature Understanding the Growth Rates of Polymer Cocrystallization in the Binary Mixtures of Different Chain Lengths Interfacial Assemblies of Cyanine Dyes and Gemini Amphiphiles with Rigid Spacers: Regulation and Interconversion of the Aggregates Structured Water and Water−Polymer Interactions in Hydrogels of Molecularly Imprinted Polymers Multiple Interactions in the Self-Association of Porphyrin Discotic Mesogens The Primary Electron Donor of Photosystem II of the Cyanobacterium Acaryochloris marina Is a Chlorophyll d and the Water Oxidation Is Driven by a Chlorophyll a/Chlorophyll d Heterodimer Rupture Force of Single Supramolecular Bonds in Associative Polymers by AFM at Fixed Loading Rates Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture Temperature Study of a Glycine Radical in the Solid State Adopting a DFT Periodic Approach: Vibrational Analysis and Comparison with EPR Experiments Stable Hairpins with β-Peptides: Route to Tackle Protein−Protein Interactions Brownian Dynamics Simulations of Single-Wall Carbon Nanotube Separation by Type Using Dielectrophoresis Application of Mean Field Boundary Potentials in Simulations of Lipid Vesicles On the Residence Time for Water in a Solute Hydration Shell: Application to Aqueous Halide Solutions Molecular Dynamics Simulations of Heptyl Phosphonic Acid: A Potential Polymer Component for Fuel Cell Polymer Membrane Influence of Magnesium Ions on Spontaneous Opening of DNA Base Pairs Raman Spectroscopy of Aminated and Ultrafine 1,3,5-Triamino-2,4,6-trinitrobenzene and PBX 9502 as a Function of Pressing Pressure Nucleation of NaCl Nanoparticles in Supercritical Water: Molecular Dynamics Simulations Identification of the Molecular Motions Responsible for the Slower Secondary (β) Relaxation in Sucrose Solvation and Aggregation of N,N′-Dialkylimidazolium Ionic Liquids: A Multinuclear NMR Spectroscopy and Molecular Dynamics Simulation Study Location of Magnetic and Fluorescent Nanoparticles Encapsulated inside Giant Liposomes Photoresponsive J-Aggregation Behavior of a Novel Azobenzene−Phthalocyanine Dyad and Its Third-Order Optical Nonlinearity Spermine-Induced Hybridization and Charge Inversion at the Diffuse Layer of a DNA-FET 2D-IR Spectroscopy of the Sulfhydryl Band of Cysteines in the Hydrophobic Core of Proteins Label-Free Detection of Sequence-Specific DNA with Multiwalled Carbon Nanotubes and Their Light Scattering Signals Interaction of Self-Assembled Monolayers of DNA with Electrons: HREELS and XPS Studies Precipitation Polymerization in Acetic Acid: Synthesis of Monodisperse Cross-Linked Poly(divinylbenzene) Microspheres Enhanced Anion Binding of N-(Anilino)thioureas. Contribution of the N-Anilino −NH Proton Acidity Fragmentation-Based QM/MM Simulations: Length Dependence of Chain Dynamics and Hydrogen Bonding of Polyethylene Oxide and Polyethylene in Aqueous Solutions Chemical Oxidative Polymerization of Aminodiphenylamines Structural and Dynamic Characterization of the Interaction of the Putative Fusion Peptide of the S2 SARS-CoV Virus Protein with Lipid Membranes Electrochemistry of Room Temperature Protic Ionic Liquids Thermal Expansivity of Tetrahydrofuran Clathrate Hydrate with Diatomic Guest Molecules Internal Structure of a Thin Film of Mixed Polymeric Micelles on a Solid/Liquid Interface Competing Ion Decomposition Channels in Matrix-Assisted Laser Desorption Ionization DFT Research on the Dehydroxylation Reaction of Pyrophyllite 1. First-Principle Molecular Dynamics Simulations Ion/Electron Coupled Transport Through Polyaniline Membrane: Fast Transmembrane Redox Reactions at Neutral pH Distribution Analysis for Single Molecule FRET Measurement Sodium Chloride in Supercritical Water as a Function of Density: Potentials of Mean Force and an Equation for the Dissociation Constant from 723 to 1073 K and from 0 to 0.9 g/cm3 Effect of Surfactant Structure on the Stability of Carbon Nanotubes in Aqueous Solution Anisotropic Wetting Behavior Arising from Superhydrophobic Surfaces: Parallel Grooved Structure Photochemical Study of the Transport Properties of Gases in Polymer Films Correlation of Surfactant/Polymer Phase Behavior with Adsorption on Target Surfaces Pure Silica Chabazite Molecular Spring: A Structural Study on Water Intrusion−Extrusion Processes Thermochromism of Bacteriorhodopsin and Its pH Dependence Supramolecular Reaction between Pressure-Frozen Acetonitrile Phases α and β Role of the Third Strand in the Binding of Proflavine and Pt-Proflavine to Poly(rA)·2poly(rU): A Thermodynamic and Kinetic Study Ionic Self-Assembled Organic Nanobelts from The Hexagonal Phase Complexes and Their Cyclodextrin Inclusions Origin of the Nonexponential Dynamics of Excited-State Proton Transfer in wt-Green Fluorescent Protein A Model of Anomalous Chain Translocation Dynamics Solvent Effect on the Self-Assembled Structure of an Amphiphilic Perylene Diimide Derivative Anomalous Dependence on the Diffusion Coefficients of the Ionic Relaxation Time in Electrolytes Spatio-Temporal Perturbation of the Dynamics of the Ferroin Catalyzed Belousov−Zhabotinsky Reaction in a Batch Reactor Caused by Sodium Dodecyl Sulfate Micelles. Spectral Tuning in Visual Pigments: An ONIOM(QM:MM) Study on Bovine Rhodopsin and its Mutants Charged Molecular Films on Brownian Particles: Structure, Interactions, and Relation to Stability Photo-pH Dually Modulated Fluorescence Switch Based on DNA Spatial Nanodevice Temperature−Pressure Phase Diagram of a D2O−D2 System at Pressures to 1.8 kbar Modulation of the Spontaneous Curvature and Bending Rigidity of Lipid Membranes by Interfacially Adsorbed Amphipathic Peptides Understanding Microscopic Binding of Human Microsomal Prostaglandin E Synthase-1 with Substrates and Inhibitors by Molecular Modeling and Dynamics Simulation Diamagnetic Orientation of a Fluid of Hard Thin Disks and Anisotropy of the Water Diffusivity in the Nematic Phase of a Suspension of Clay Platelets Energetics of Infinite Homopolypeptide Chains: A New Look at Commonly Used Force Fields Growth Inhibition Mechanism of an Ice–Water Interface by a Mutant of Winter Flounder Antifreeze Protein: A Molecular Dynamics Study A Secondary Gate As a Mechanism for Inhibition of the M2 Proton Channel by Amantadine Detection of Transient Events in the Presence of Background Noise Comparative Molecular Dynamics Studies of Wild-Type and Oxidized Forms of Full-Length Alzheimer Amyloid β-Peptides Aβ(1−40) and Aβ(1−42) The Onset of Calcium Carbonate Nucleation: A Density Functional Theory Molecular Dynamics and Hybrid Microsolvation/Continuum Study Interaction of the Phospholipid Head Group with Representative Quartz and Aluminosilicate Structures: An Ab initio Study Limiting Conductances of Electrolytes and the Walden Product in Mixed Solvents in a Phenomenological Approach Effect of Pressure on Colloidal Behavior in Hydrothermal Water Stabilization of Amino Acid Zwitterions with Varieties of Anionic Species: The Intrinsic Mechanism United-Atom Acyl Chains for CHARMM Phospholipids Photophysical Properties of Core-Modified Expanded Porphyrins: Nature of Aromaticity and Enhancement of Ring Planarity The Entropy Effects in Binary Mixtures of Polar Mesogenic Solvent/Nonpolar Solute Synthesis and Photoluminescent Properties of Titanate Layered Oxides Intercalated with Lanthanide Cations by Electrostatic Self-Assembly Methods Hydrolysis and Dimerization of Th4+ Ion Shape-Controllable Synthesis of Crystalline Ni Complex Particles via AOT-based Microemulsions Phase Diagram of the B−B2O3 System at 5 GPa: Experimental and Theoretical Studies Effect of Lithium Iodide Addition on Poly(ethylene oxide)−Poly(vinylidene fluoride) Polymer-Blend Electrolyte for Dye-Sensitized Nanocrystalline Solar Cell Inhomogeneous NMR Line Shape as a Probe of Microscopic Organization of Bicontinuous Cubic Phases Ultrafast Bimolecular Electron Transfer Dynamics in Micellar Media Microcalorimetrics Studies of the Thermodynamics and Binding Mechanism between L-Tyrosinamide and Aptamer Annular Structures as Intermediates in Fibril Formation of Alzheimer Aβ17−42 Spectroscopic Studies of Catanionic Reverse Microemulsion: Correlation with the Superactivity of Horseradish Peroxidase Enzyme in a Restricted Environment Long- and Short-Range Order in the Mesophases of Laterally Substituted Calamitic Mesogens and their Radial Octapodes Thermodynamic, Structural, and Nanomechanical Properties of a Fluorous Biphasic Material Physicochemical Studies on the Interaction of Gelatin with Cationic Surfactants Alkyltrimethylammonium Bromides (ATABs) with Special Focus on the Behavior of the Hexadecyl Homologue Influence of Cylindrical Submicrometer Confinement on the Static and Dynamic Properties in Nonyloxycyanobiphenyl (9OCB) Surface-Enhanced Raman Spectroscopic Studies of Coactivator-Associated Arginine Methyltransferase 1 A Novel Thermo-Responsive Hydrogel with Ion-Recognition Property through Supramolecular Host−Guest Complexation Design and Preparation of a Novel Temperature-Responsive Ionic Gel. 3. Valence Selective Control of Transport Modes of Ions in Response to Temperature In-Depth Investigation of Protein Adsorption on Gold Surfaces: Correlating the Structure and Density to the Efficiency of the Sensing Layer Weak Epitaxy Growth and Phase Behavior of Planar Phthalocyanines on p-Sexiphenyl Monolayer Film Phenol Assisted Deaggregation of Polyaniline Chains: Simple Route to High Quality Polyaniline Film p53-Induced DNA Bending: The Interplay between p53−DNA and p53−p53 Interactions Ionization of Aqueous Cations: Photoelectron Spectroscopy and ab Initio Calculations of Protonated Imidazole Analysis of Catalytic Mechanism of Serine Proteases. Viability of the Ring-Flip Hypothesis A Quantum Mechanical Strategy to Investigate the Structure of Liquids: The Cases of Acetonitrile, Formamide, and Their Mixture Nascent Crystallization of a Growing Chain on a Catalyst Surface: A Nonequilibrium Molecular Dynamics Simulation Study Solvation of Halogens in Fluorous Phases. Experimental and Simulation Data for F2, Cl2, and Br2 in Several Fluorinated Liquids Local Structure of Magnesium in Silicate Glasses: A 25Mg 3QMAS NMR Study Temperature-Dependent Energy Gap of the Primary Charge Separation in Photosystem I: Study of Delayed Fluorescence at 77−268 K Variable Scan Rate Cyclic Voltammetry and Theoretical Studies on Tocopherol (Vitamin E) Model Compounds Energetics of the Human Tel-22 Quadruplex−Telomestatin Interaction: A Molecular Dynamics Study Interactions of Lipid Bilayers with Supports: A Coarse-Grained Molecular Simulation Study Giant Dielectric Anisotropy and Relaxor Ferroelectricity Induced by Proton Transfers in NH+···N-Bonded Supramolecular Aggregates Dynamic Polarizability of Rotating Particles in Electrorheological Fluids Electronic Energy Band Structure of the Double Perovskite Ba2MnWO6 Energy Transfer Dynamics in Light-Harvesting Assemblies Templated by the Tobacco Mosaic Virus Coat Protein Chiral Correlation between Low-Birefringent Phases with Twist Grain Boundary-like Helix and Highly Birefringent Phases with Layer Chirality as Elucidated from Circular Dichroism Observations Polarized Transient Absorption To Resolve Electron Transfer between Tryptophans in DNA Photolyase A Test on Peptide Stability of AMBER Force Fields with Implicit Solvation Dissipative Particle Dynamics Simulation on a Ternary System with Nanoparticles, Double-Hydrophilic Block Copolymers, and Solvent Granular Structure of Self-Assembled PAA/PAH and PSS/PAH Nascent Films Imaged in situ by LC-AFM Solvation of Co(III)-Cysteinato Complexes in Water: a DFT-based Molecular Dynamics Study In situ Resonance Raman Spectroscopy of Polyazulene on Aluminum On the Manifestation of Hydrophobicity at the Nanoscale Unperturbed Volume Transition of Thermosensitive Poly-(N-isopropylacrylamide) Microgel Particles Embedded in a Hydrogel Matrix Molecular Dynamics Simulation of LiTFSI−Acetamide Electrolytes: Structural Properties Biocompatible ZnO/Au Nanocomposites for Ultrasensitive DNA Detection Using Resonance Raman Scattering Experimental Dipole Moments for Nonisolatable Acetic Acid Structures in a Nonpolar Medium. A Combined Spectroscopic, Dielectric, and DFT Study for Self-Association in Solution Physicochemical Characterization and Tube-like Structure Formation of a Novel Amino Acid-Based Zwitterionic Amphiphile N-(2-Hydroxydodecyl)-L-valine in Water Compressibility of Liquids. Rule of Noncrossing V−P Curvatures Sorption Properties of Functionalized Liquid Crystalline Networks Complex DNA Binding Kinetics Resolved by Combined Circular Dichroism and Luminescence Analysis Correlation between the Hydrogen-Bond Structures and the CO Stretching Frequencies of Carboxylic Acids as Studied by Density Functional Theory Calculations: Theoretical Basis for Interpretation of Infrared Bands of Carboxylic Groups in Proteins Dipolar Stabilization of Emissive Singlet Charge Transfer Excited States in Polyfluorene Copolymers Lyotropic Liquid-Crystalline Phases Formed by Pluronic P123 in Ethylammonium Nitrate Pyroelectricity of Water Ice Supported Lipid Bilayers on Spacious and pH-Responsive Polymer Cushions with Varied Hydrophilicity Phase Behavior for Ternary Systems Composed of Ionic Liquid + Saccharides + Water Grand Canonical Monte Carlo Simulation Study of Water Adsorption in Silicalite at 300 K The Strong MRI Relaxivity of Paramagnetic Nanoparticles Fabrication and Modulation of Magnetically Supramolecular Hydrogels Solvation Dynamics in Ionic Liquid Swollen P123 Triblock Copolymer Micelle: A Femtosecond Excitation Wavelength Dependence Study Notes of the Recent Structural Studies on Lead Zirconate Titanate Dynamics of Water in the Hydration Layer of a Partially Unfolded Structure of the Protein HP-36 Thermoresponsive Complex Amphiphilic Block Copolymer Micelles Investigated by Laser Light Scattering DNA-Templated Assemblies of Nickel Hexacyanoferrate Crystals Nitrile Groups as Vibrational Probes: Calculations of the CN Infrared Absorption Line Shape of Acetonitrile in Water and Tetrahydrofuran Crystalline−Amorphous Interaction in Relation to the Phase Diagrams of Binary Polymer Blends Containing a Crystalline Constituent Efficient Sampling of Ice Structures by Electrostatic Switching Effects of Block Size of Pluronic Polymers on the Water Structure in the Corona Region and Its Effect on the Electron Transfer Reactions Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory Synthesis and Electronic Properties of Poly(aniline-co-2-amino-4-hydroxybenzenesulfonic acid) Shielding of Ionic Interactions by Sulfur Dioxide in an Ionic Liquid Study of Amphiphilic Polyester Micelles by Hyper-Rayleigh Scattering: Invertibility and Phase Transfer New Thermal Diffusion Coefficient Measurements for Hydrocarbon Binary Mixtures: Viscosity and Composition Dependency Analysis and Optimization of Saturation Transfer Difference NMR Experiments Designed to Map Early Self-Association Events in Amyloidogenic Peptides Magnetic and Optical Properties of Cu(II)-Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies Effect of α-Lactalbumin on Aerosol-OT Phase Structures in Oil/Water Mixtures Unfolded Protein and Peptide Dynamics Investigated with Single-Molecule FRET and Correlation Spectroscopy from Picoseconds to Seconds Electrochemical Sensing of Membrane Potential and Enzyme Function Using Gallium Arsenide Electrodes Functionalized with Supported Membranes Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution 51V NMR Chemical Shifts from Quantum-Mechanical/Molecular-Mechanical Models of Vanadium Bromoperoxidase Standard Partial Molar Volumes of Some Aqueous Alkanolamines and Alkoxyamines at Temperatures up to 325 °C: Functional Group Additivity in Polar Organic Solutes under Hydrothermal Conditions Parametrization, Molecular Dynamics Simulation, and Calculation of Electron Spin Resonance Spectra of a Nitroxide Spin Label on a Polyalanine α-Helix Modeling Membranes under a Transmembrane Potential Vibrational Analysis of N-Acetyl-α-D-glucosamine and β-D-Glucuronic Acid Quantum Mechanically Based Estimation of Perturbed-Chain Polar Statistical Associating Fluid Theory Parameters for Analyzing Their Physical Significance and Predicting Properties Improved Sampling for Simulations of Interfacial Membrane Proteins: Application of Generalized Shadow Hybrid Monte Carlo to a Peptide Toxin/Bilayer System Molecular Dynamics Simulation Study on Stabilities and Reactivities of NADH Cytochrome B5 Reductase Isothermal Crystallization Kinetics Study on Aqueous Solution of Poly(vinyl methyl ether) by FTIR and Optical Microscopy Method Translational Diffusion of Macromolecules and Nanoparticles Modeled as Non-overlapping Bead Arrays in an Effective Medium Gaining an Insight into the Photoreactivity of a Drug in a Protein Environment: A Case Study on Nalidixic Acid and Serum Albumin Stabilizing Helical Polyalanine Peptides with Negative Polarity or Charge: Capping with Cysteine Theoretical and Experimental Study on a Self-Assembling Polysaccharide Forming Nanochannels: Static and Dynamic Effects Induced by a Soft Confinement Control of Protein Interfacial Affinity by Nonionic Cosolvents Characterization of the Nanostructure of Complexes Formed by a Redox-Active Cationic Lipid and DNA Selection Rules and Symmetry Relations for Four-Wave Mixing Measurements of Uniaxial Assemblies Fluorine-19 NMR Chemical Shift Probes Molecular Binding to Lipid Membranes Excluded Volume Effects on the Intrachain Reaction Kinetics Effective Method of Characterizing Specific Liquid Fluorocarbon Interactions Using Ultrasound Prediction of the Solvation and Structural Properties of Ionic Liquids in Water by Two-Dimensional Correlation Spectroscopy Solvent Dependence of the Photochemistry of the Styrylpyridinium Dye RH421 Underdamped Vibrations Control the Primary Electron Transfer in Photosynthesis at Low Temperatures Blends of Polybenzimidazole and Poly(vinylidene fluoride) for Use in a Fuel Cell Raman Study of the Rigidity of Penta-p-phenylene Derivatives Used as Legs in Molecular Tripods Properties of Free Surface of Water-Methanol Mixtures. Analysis of the Truly Interfacial Molecular Layer in Computer Simulation Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors Influence of External Factors on the Micellization Process and Aggregate Structure of Poly(oxy)styrene-Poly(oxy)ethylene Block Copolymers Spatial Arrangement of α-Cyclodextrins in a Rotaxane. Insights from Free-Energy Calculations Physical, Chemical, and Chemical-Physical Double Network of Zwitterionic Hydrogels Phase Transitions during Heating of Melt-Drawn Ultrahigh Molecular Weight Polyethylenes Having Different Molecular Characteristics Po(IV) Hydration: A Quantum Chemical Study Quantized Hydration Energies of Ions and Structure of Hydration Shell from the Experimental Gas-Phase Data Microemulsion Polymerizations via High-Frequency Ultrasound Irradiation Metal Cation Induced Cubic Phase in Poly(ethylene glycol)-Functionalized Dioleoylphosphatidylethanolamine Aqueous Dispersions Method for Macromolecular Colocalization Using Atomic Recombination in Dynamic SIMS An Efficient Method for Calculating Atomic Charges of Peptides and Proteins from Electronic Populations Two-Dimensionally Well-Ordered Multilayer Structures in Thin Films of a Brush Polypeptide Scaling Aspects of Block Co-Polymer Adsorption on Curved Surfaces from Nonselective Solvents Methyl Group Dynamics and the Onset of Anharmonicity in Myoglobin Competing Patterns of Weak Directional Forces in Pressure-Frozen CH2ClI and CH2I2 Programmed Metalloporphyrins for Self-Assembly within Light-Harvesting Stacks: (5,15-Dicyano-10,20-bis(3,5-di-tert-butylphenyl)porphyrinato)zinc(II) and Its Push-Pull 15-N,N-Dialkylamino-5-cyano Congeners Obtained by a Facile Direct Amination Temperature Dependence of Electron Transfer to the M-Side Bacteriopheophytin in Rhodobacter capsulatus Reaction Centers Physicochemical Properties and Microstructure Formation of the Surfactant Mixtures of Sodium N-(2-(n-Dodecylamino)ethanoyl)-L-alaninate and SDS in Aqueous Solutions Establishing Effective Simulation Protocols for β- and α/β-Peptides. II. Molecular Mechanical (MM) Model for a Cyclic β-Residue Two-Color Two-Photon Excitation Using Femtosecond Laser Pulses Comment on "The Kirkwood-Buff Theory of Solutions and the Local Composition of Liquid Mixtures" Mixed Micelles of a PEO-PPO-PEO Triblock Copolymer (P123) and a Nonionic Surfactant (C12EO6) in Water. A Dynamic and Static Light Scattering Study Molecular Simulation of the Effect of Temperature and Architecture on Polyethylene Barrier Properties Symmetry Breaking in Octupolar Chromophores: Solvatochromism and Electroabsorption A Multifaceted Approach to the Interpretation of NMR Order Parameters: A Case Study of a Dynamic α-Helix Determination of Preferential Interaction Parameters by Multicomponent Diffusion. Applications to Poly(ethylene glycol)-Salt-Water Ternary Mixtures Microscopic Approaches to Liquid Nitromethane Detonation Properties Real Time Evaluation of Composition and Structure of Concanavalin A Adsorbed on a Polystyrene Surface Variationally Determined Free Energy Profiles for Structural Models of Proteins: Characteristic Temperatures for Folding and Trapping The Effective Concentration of Unbound Ink Anchors at the Molecular Printboard Molecular Force Field for Ionic Liquids IV: Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions Microhydration of the Guanine-Cytosine (GC) Base Pair in the Neutral and Anionic Radical States: A Density Functional Study Investigations of Coupling Characters in Ionic Liquids Formed between the 1-Ethyl-3-methylimidazolium Cation and the Glycine Anion Pressure-Stiffened Raman Phonons in Group III Nitrides: A Local Bond Average Approach Molecular Modeling and Simulation of Conjugated Polymer Oligomers: Ground and Excited State Chain Dynamics of PPV in the Gas Phase Synthesis and Photophysical Properties of Conjugated Polymers with Pendant 9,10-Anthraquinone Units Hydration-Dependent Structural Deformation of Guanine in the Electronic Singlet Excited State New Indole-Based Chromophore-Containing Main-Chain Polyurethanes: Architectural Modification of Isolation Group, Enhanced Nonlinear Optical Property, and Improved Optical Transparency Confocal Raman Studies of Mg(NO3)2 Aerosol Particles Deposited on a Quartz Substrate: Supersaturated Structures and Complicated Phase Transitions High-Flux Ceramic Membranes with a Nanomesh of Metal Oxide Nanofibers Highly Ordered Patterns of Parabolic Focal Conics in Lamellar Lyotropic Systems Unveiling the Role of Histidine and Tyrosine Residues on the Conformation of the Avian Prion Hexarepeat Domain Dilute Anionic Surfactant Solution Route to Polyaniline Rectangular Sub-microtubes as a Novel Nanostructure A Density Functional Theory Study of Vibrational Coupling in the Amide I Band of β-Sheet Models A Femtosecond Study of Excitation Wavelength Dependence of a Triblock Copolymer-Surfactant Supramolecular Assembly: (PEO)20-(PPO)70-(PEO)20 and CTAC Relationship between the Nonexponentiality of Relaxation and Relaxation Time in the Problem of Glass Transition Simulations of Surface Forces in Polyelectrolyte Solutions Hiking down the Energy Landscape: Progress Toward the Kauzmann Temperature via Vapor Deposition Preparation and Characterization of New Glassy System As2P2S8-Ga2S3 Nonlinear Optical Absorption Properties of Two Multisubstituted p-Dimethylaminophenylethenyl Pyridiniums Effect of Chirality on π-Stacking in Styrene and Maleimide Alternating Copolymers Optimized Parameters for Continuum Solvation Calculations with Carbohydrates Combined X-Ray Diffraction and QM/MM Study of the Burkholderia cepacia Lipase-Catalyzed Secondary Alcohol Esterification Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and Its Mutant D251N Investigation on Mechanism of Catalysis by Pt-LiCoO2 for Hydrolysis of Sodium Borohydride Using X-ray Absorption Pressure-Induced Phase Transitions on a Liquid Crystalline Europium(III) Complex Direct Conformational Analysis of a 10 nm Long Oligothiophene Wire Selenourea-Ca2+ Reactions in Gas Phase. Similarities and Dissimilarities with Urea and Thiourea Reduction of 2,3,5-Triphenyl-2H-tetrazolium Chloride in the Presence of Polyelectrolytes Containing 4-Styrenesulfonate Moieties Crystallization and Melting Transitions of Hexadecane Droplets in Polystyrene Nanocapsules High Levels of Electrochemical Doping of Carbon Nanotubes: Evidence for a Transition from Double-Layer Charging to Intercalation and Functionalization Structure and Dynamics of Cu(I) Binding in Copper Chaperones Atox1 and CopZ: A Computer Simulation Study Partial Pair Correlation Functions of Low-Density Supercritical Water Determined by Neutron Diffraction with the H/D Isotopic Substitution Method Interactions of Na-Salts and 1-Propanol in 1-Propanol-Na-Salt-H2O Systems: Toward an Understanding the Hofmeister Series (IV) Ring-Expanding Polymerization by Reversible Ring Fusion. A Fascinating Process Driven by Entropy Mechanistic Studies of the Reactions of Nitrone Spin Trap PBN with Glutathiyl Radical Membrane Potential and Electrostatics of Phospholipid Bilayers with Asymmetric Transmembrane Distribution of Anionic Lipids Structural Evolution in Microbial Polyesters Conformational Dependence of Anharmonic Vibrations in Peptides: Amide-I Modes in Model Dipeptide Development of a Tunable Femtosecond Stimulated Raman Apparatus and Its Application to β-Carotene Aggregation Behavior of Rodlike Ionogenic Polymers in Chloroform Stable Colloidal Dispersions of a Lipase-Perfluoropolyether Complex in Liquid and Supercritical Carbon Dioxide Catalytic Involvement of CO2 in the Mutagenesis Caused by Reactions of ONOO- with Guanine Size Change of the Wormlike Micelles of Pentaoxyethylene, Hexaoxyethylene, and Heptaoxyethylene Dodecyl Ethers with Uptake of n-Dodecane Energy Transfer and Amplified Spontaneous Emission in Temperature-Controlled Random Scattering Media Alignment of Carbon Nanotubes in Nematic Liquid Crystals Thermoreversible Gelation of Poly(Vinylidene Fluoride) in Phthalates: The Influence of Aliphatic Chain Length of Solvents On the Inscription of Period and Half-Period Surface Relief Gratings in Azobenzene-Functionalized Polymers Interdependence of Primary and Johari-Goldstein Secondary Relaxations in Glass-Forming Systems Structures of Ionic Liquids with Different Anions Studied by Infrared Vibration Spectroscopy Dynamic Mechanism of Collagen-like Peptide Encapsulated into Carbon Nanotubes Density Functional Approach to Adsorption of Simple Fluids on Surfaces Modified with a Brush-like Chain Structure Nonlinear Optical Chromophores with Pyrrole Moieties as the Conjugated Bridge: Enhanced NLO Effects and Interesting Optical Behavior Behavior Regulation of Adsorbed Proteins via Hydroxyapatite Surface Texture Control Effects of Polymer Chain Length and Stiffness on Phase Separation Dynamics of Semidilute Polymer Solution Interactions and Dynamics in Ionic Liquids Non-Poissonian Statistics in a Low-Density Fluid Re-Examination of Reversibility in Reaction Models for the Spontaneous Emergence of Homochirality Influence of Nanotopography on Phospholipid Bilayer Formation on Silicon Dioxide Computational Study of Substituent Effects on the Interaction Energies of Hydrogen-Bonded Watson-Crick Cytosine:Guanine Base Pairs Statistics of Time-Limited Ensembles of Bent DNA Conformations Physicochemical Properties of Zwitterionic L- and DL-Alanine Crystals from Their Experimental and Theoretical Charge Densities Infrared Reflection-Absorption Spectroscopy and Polarization-Modulated Infrared Reflection-Absorption Spectroscopy Studies of the Organophosphorus Acid Anhydrolase Langmuir Monolayer Electrical Conductivity Studies on Discotic Liquid Crystal-Ferrocenium Donor-Acceptor Systems Physical Gelation of Binary Mixtures of Hydrocarbons Mediated by n-Lauroyl-L-Alanine and Characterization of Their Thermal and Mechanical Properties Knowledge-Based Potential for the Polypeptide Backbone Exact Solutions for Kinetic Models of Macromolecular Dynamics Aquation of the Ruthenium-Based Anticancer Drug NAMI-A: A Density Functional Study A Differential Fluctuation Theorem Surfactant-Assisted Alignment of ZnO Nanocrystals to Superstructures Thermodynamic Interactions in Double-Network Hydrogels Ab Initio QM/MM Studies of the Phosphoryl Transfer Reaction Catalyzed by PEP Mutase Suggest a Dissociative Metaphosphate Transition State Vibrational Energy Relaxation of a Hydrogen-Bonded Complex Dissolved in a Polar Liquid via the Mixed Quantum-Classical Liouville Method Coupling of Complex Aromatic Ring Vibrations to Solvent through Hydrogen Bonds: Effect of Varied On-Ring and Off-Ring Hydrogen-Bonding Substitutions Theoretical Studies of Solid Bicyclo-HMX: Effects of Hydrostatic Pressure and Temperature Effect of Dual Fullerenes on Lifetimes of Charge-Separated States of Subphthalocyanine-Triphenylamine-Fullerene Molecular Systems Polyaniline Based Nucleic Acid Sensor Chronoamperometry and Cyclic Voltammetry at Conical Electrodes, Microelectrodes, and Electrode Arrays: Theory Enhancement of Reaction Specificity at Interfaces An Aggregation-Volume-Bias Monte Carlo Investigation on the Condensation of a Lennard-Jones Vapor below the Triple Point and Crystal Nucleation in Cluster Systems: An In-Depth Evaluation of the Classical Nucleation Theory Molecular and Morphological Characterization of Bis Benzimidazo Perylene Films and Surface-Enhanced Phenomena Characterization of EVA/Clay Nanocomposite Membranes and Its Pervaporation Performance Aggregate Properties of Sodium Deoxycholate and Dimyristoylphosphatidylcholine Mixed Micelles Photoelectrochemical Detection of Oxidative DNA Damage Induced by Fenton Reaction with Low Concentration and DNA-Associated Fe2+ Formation of Ice-like Water Structure on the Surface of an Antifreeze Protein Mechanochemical Effect in the Iron(III) Spin Crossover Complex [Fe(3-MeO-salenEt)2]PF6 as Studied by Heat Capacity Calorimetry Balance of Forces in Simulated Bilayers Roles of Chain Conformation and Interpenetration in the Growth of a Polyelectrolyte Multilayer Molecular Selectivity and Immiscibility During the Crystallization of Mixtures of a Set of Homologous Self-Assembling Molecules Complex of Calcium Receptor Blocker Nifedipine with Glycyrrhizic Acid Glassy Protein Dynamics and Gigantic Solvent Reorganization Energy of Plastocyanin Pulse Radiolysis Studies on Reactions of Hydroxyl Radicals with Selenocystine Derivatives Self-Assembly of the β2-Microglobulin NHVTLSQ Peptide Using a Coarse-Grained Protein Model Reveals a β-Barrel Species Physicochemical Properties, Structure, and Conformations of 1-Butyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide [C4mim]NTf2 Ionic Liquid Effects of Sugars and Polyols on the Stability of Azurin in Ice Colloidal Shape Controlled by Molecular Adsorption at Liquid Crystal Interfaces The Smallest Amphiphiles: Nanostructure in Protic Room-Temperature Ionic Liquids with Short Alkyl Groups Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach Density Measurement of 1-D Confined Water by Small Angle Neutron Scattering Method: Pore Size and Hydration Level Dependences The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction Structural Organization in Aqueous Solutions of 1-Butyl-3-methylimidazolium Halides: a High-Pressure Infrared Spectroscopic Study on Ionic Liquids Pt(II) Uptake by Dendrimer Outer Pockets: 2. Solvent-Mediated Complexation Release of Lysozyme from the Branched Polyelectrolyte-Lysozyme Complexation Pt(II) Uptake by Dendrimer Outer Pockets: 1. Solventless Ligand Exchange Reaction Influence of Ethanol on Lipid Membranes: From Lateral Pressure Profiles to Dynamics and Partitioning Two-Photon Absorption of Hydrogen-Bonded Octupolar Molecule Clusters Self-Assembling of Phenothiazine Compounds Investigated by Small-Angle X-ray Scattering and Electron Paramagnetic Resonance Spectroscopy Theoretical and Experimental Studies of the Photoluminescent Properties of the Coordination Polymer [Eu(DPA)(HDPA)(H2O)2]·4H2O Dependence of the Size of a Protein-SDS Complex on Detergent and Na+ Concentrations The Subdiffusive Targeting Problem The Hydrolysis Mechanism of the Anticancer Ruthenium Drugs NAMI-A and ICR Investigated by DFT-PCM Calculations Liquid Structure of Room-Temperature Ionic Liquid, 1-Ethyl-3-methylimidazolium Bis-(trifluoromethanesulfonyl) Imide Influence of Additives Including Amine and Hydroxyl Groups on Aqueous Ammonia Absorbent for CO2 Capture Characteristics of Polyethersulfone/Sulfonated Polyimide Blend Membrane for Proton Exchange Membrane Fuel Cell Benchmarking Implicit Solvent Folding Simulations of the Amyloid β(10-35) Fragment Effect of Polymer Microenvironment on Excitation Energy Migration and Transfer Interaction of Zinc Tetrasulfonated Phthalocyanine with Cytochrome c in Water and Triton-X 100 Micelles The Effects of Nanoparticles on the Lamellar Phase Separation of Diblock Copolymers Electronic Structure of Transition Metal-Cysteine Complexes from X-ray Absorption Spectroscopy The Low-Temperature Endotherm in Poly(ethylene terephthalate): Partial Melting and Rigid Amorphous Fraction Mobilization Electric Field Effect on the Vibration of Single CO Molecules in a Scanning Tunneling Microscope Junction Phase Behavior of N-(Isopropyl)propionamide in Aqueous Solution and Changes in Hydration Observed by FTIR Spectroscopy Helical Nanofibers of Self-Assembled Bipolar Phospholipids as Template for Gold Nanoparticles Solvent Effects on the Three-Photon Absorption of a Symmetric Charge-Transfer Molecule Computation of Surface Tensions Using Expanded Ensemble Simulations Theoretical Predictions of 31P NMR Chemical Shift Threshold of Trimethylphosphine Oxide Absorbed on Solid Acid Catalysts Micellar Shape Transition under Dilute Salt-Free Conditions: Promotion and Self-Fluorescence Monitoring of Stimuli-Responsive Viscoelasticity by 1- and 2-Naphthols Gelation of Covalently Edge-Modified Laponites in Aqueous Media. 1. Rheology and Nuclear Magnetic Resonance Redox Behavior of Molybdenum and Tungsten in Phosphate Glasses Unfolding Thermodynamics of DNA Pyrimidine Triplexes with Different Molecularities Fractal Aggregates in Protein Crystal Nucleation Is X-ray Absorption Spectroscopy Sensitive to the Amino Acid Composition of Functional Proteins? Cu2+/+ Cation Coordination to Adenine-Thymine Base Pair. Effects on Intermolecular Proton-Transfer Processes Per-6-O-(tert-butyldimethylsilyl)cyclodextrins (TBDMS-CDs) in Langmuir Monolayers: The Importance of a Spreading Solvent in the Preparation of LB Layers Suitable for Sensor Application Sugar-Induced Blue Membrane: Release of Divalent Cations during Phase Transition of Purple Membranes Observed in Sugar-Derived Glasses Biocompatible Water-in-Oil Emulsion as a Model to Study Ascorbic Acid Effect on Lipid Oxidation A Spectroscopic and Computational Exploration of the Cybotactic Region of Gas-Expanded Liquids: Methanol and Acetone Protein-DNA Interactions: Reaching and Recognizing the Targets Simulation of Chemical Potentials and Phase Equilibria in Two- and Three-Dimensional Square-Well Fluids: Finite Size Effects Anomalous Magnetic Field Effects on Photochemical Reactions in Ionic Liquid under Ultrahigh Fields of up to 28 T The Phase Diagram of Charged Colloidal Lipid A-Diphosphate Dispersions Dynamic Solvation in Phosphonium Ionic Liquids: Comparison of Bulk and Micellar Systems and Considerations for the Construction of the Solvation Correlation Function, C(t) DNMR Study of Hydrophilic and Hydrophobic Silica Dispersions in EBBA Liquid Crystals 31P Chemical Shift Tensors for Canonical and Non-canonical Conformations of Nucleic Acids: A DFT Study and NMR Implications Characterization of Symmetric and Asymmetric Lipid Bilayers Composed of Varying Concentrations of Ganglioside GM1 and DPPC Femtosecond Solvation Dynamics in Different Regions of a Bile Salt Aggregate: Excitation Wavelength Dependence Temperature-Induced Formation and Contraction of Micelle-Like Aggregates in Aqueous Solutions of Thermoresponsive Short-Chain Copolymers The Rate Enhancement for Prolyl Cis-to-Trans Isomerization of Cyclic CPFC Peptide Is Caused by an Increase in the Vibrational Entropy of the Transition State Thermodynamic Studies of Ionic Interactions in Aqueous Solutions of Imidazolium-Based Ionic Liquids [Emim][Br] and [Bmim][Cl] A Singlet Reference Interation Site Model Theory for Solid/Liquid Interfaces Part II: Electrical Double Layers Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field G-Tensors of the Flavin Adenine Dinucleotide Radicals in Glucose Oxidase: A Comparative Multifrequency Electron Paramagnetic Resonance and Electron-Nuclear Double Resonance Study Electrostatic Interactions between a Protein and Oppositely Charged Micelles Ionization Condition of Lithium Ionic Liquid Electrolytes under the Solvation Effect of Liquid and Solid Solvents Melt Crystallization and Crystal Transition of Poly(butylene adipate) Revealed by Infrared Spectroscopy Use of Water Spin-Spin Relaxation Rate to Probe the Solvation of Cyclodextrins in Aqueous Solutions Optimal Laser Pulse Shaping for Interferometric Multiplex Coherent Anti-Stokes Raman Scattering Microscopy Structures and Energetics of the Deprotonated Adenine-Uracil Base Pair, Including Proton-Transferred Systems Quantum Chemical Quantification of Weakly Polar Interaction Energies in the TC5b Miniprotein Contribution of Charged Groups to the Enthalpic Stabilization of the Folded States of Globular Proteins Theoretical Modeling Study for the Phosphonylation Mechanisms of the Catalytic Triad of Acetylcholinesterase by Sarin Computational Study on the Structural Diversity of Amyloid Beta Peptide (Aβ10-35) Oligomers Energetics of Cholesterol Transfer between Lipid Bilayers Effect of Surfactant Chain Length on the Binding Interaction of a Biological Photosensitizer with Cationic Micelles Charge Density Effects on the Aggregation Properties of Poly(p-phenylene-ethynylene)-Based Anionic Polyelectrolytes The Solution Behavior of Poly(vinylpyrrolidone): Its Clouding in Salt Solution, Solvation by Water and Isopropanol, and Interaction with Sodium Dodecyl Sulfate Hydration of Microcrystalline Cellulose and Milled Cellulose Studied by Sorption Calorimetry Hybrid Niosome Complexation in the Presence of Oppositely Charged Polyions The Vibrational Spectrum of the Secondary Electron Acceptor, A1, in Photosystem I Effects of pH on the Interactions and Conformation of Bovine Serum Albumin: Comparison between Chemical Force Microscopy and Small-Angle Neutron Scattering Secondary Nucleation and Accessible Surface in Insulin Amyloid Fibril Formation Orientation of Cutinase Adsorbed onto PMMA Nanoparticles Probed by Tryptophan Fluorescence Universal Growth of Microdomains and Gelation Transition in Agar Hydrogels Toward Observation of Single-File Diffusion Using the Tracer Zero-Length Column Method Langevin Network Model of Myosin Microsecond Molecular Dynamics Simulation Shows Effect of Slow Loop Dynamics on Backbone Amide Order Parameters of Proteins Molecular Dynamics Simulation of Thermomechanical Properties of Montmorillonite Crystal. 3. Montmorillonite Crystals with PEO Oligomer Intercalates Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and Calculations Non-Fickian Water Vapor Sorption Dynamics by Nafion Membranes Effect of Macromolecular Polydispersity on Diffusion Coefficients Measured by Rayleigh Interferometry Transport and Separation of Biomolecular Cargo on Paramagnetic Colloidal Particles in a Magnetic Ratchet Activity Coefficients at Infinite Dilution of Organic Compounds in 1-(Meth)acryloyloxyalkyl-3-methylimidazolium Bromide Using Inverse Gas Chromatography Supramolecular and Biomimetic Polypseudorotaxane/Glycopolymer Biohybrids: Synthesis, Glucose-Surfaced Nanoparticles, and Recognition with Lectin Photoactive Proton Conductor: Poly(4-vinyl pyridine) Gel Size Dependence of Transition Temperature in Polymer Nanowires Reversible Bridge-Mediated Excited-State Symmetry Breaking in Stilbene-Linked DNA Dumbbells Decrease of Droplet Size of the Reverse Microemulsion 1-Butyl-3-methylimidazolium Tetrafluoroborate/Triton X-100/Cyclohexane by Addition of Water Does Förster Theory Predict the Rate of Electronic Energy Transfer for a Model Dyad at Low Temperature? The Protein "Glass" Transition and the Role of the Solvent Three Different Tyrosyl Radicals Identified in L-Tyrosine HCl Crystals upon γ-Irradiation: Magnetic Characterization and Temporal Evolution Incorporating Perylene Moiety into Poly(phenothiazine-co-bithiophene) Backbone for Higher Charge Transport Solid Phases of Cyclopentane: Combined Experimental and Simulation Study Two-Dimensional Gradient Mapping Technique Useful for Detailed Spectral Analysis of Polymer Transition Temperatures Structure, Stability, and Dynamics of Canonical and Noncanonical Base Pairs: Quantum Chemical Studies An Investigation into the Mechanisms of DNA Strand Breakage by Direct Ionization of Variably Hydrated Plasmid DNA Proton Conducting Ionic Liquid Organization as Probed by NMR: Self-Diffusion Coefficients and Heteronuclear Correlations Phase Behavior and Properties of Reverse Vesicles in Salt-Free Catanionic Surfactant Mixtures A Multi-Frequency Pulse EPR and ENDOR Approach to Study Strongly Coupled Nuclei in Frozen Solutions of High-Spin Ferric Heme Proteins On the Difference between Foams Stabilized by Surfactants and Whole Casein or β-Casein. Comparison of Foams, Foam Films, and Liquid Surfaces Studies Water Diffusion in Nanoporous Glass: An NMR Study at Different Hydration Levels Ozonolysis of Uric Acid at the Air/Water Interface Low Viscosity Reversed Hexagonal Mesophases Induced by Hydrophilic Additives Fluorescence Behavior and Specific Interactions of an Ionic Liquid in Ethylene Glycol Derivatives Infrared Reflection-Absorption Spectroscopy and Polarization-Modulated Infrared Reflection-Absorption Spectroscopy Studies of the Aequorin Langmuir Monolayer Adsorption of H2O, CO2 and Xe on Soft Surfaces Single-Molecule Study of Lateral Mobility of Epidermal Growth Factor Receptor 2/HER2 on Activation First-Principle Time-Dependent Study of Magnesium-Containing Porphyrin-Like Compounds Potentially Useful for Their Application in Photodynamic Therapy Water/Hydrocarbon Interfaces: Effect of Hydrocarbon Branching on Single-Molecule Relaxation Monte Carlo Simulation of Electrodeposition of Copper: A Multistep Free Energy Calculation Probing of Lipase Activity at Air/Water Interface by Sum-Frequency Generation Spectroscopy D-Alaninol Adsorption on Cu(100): Photoelectron Spectroscopy and First-Principles Calculations Temporal Evolution of an Electron-Free Afterglow in the Pulsed Plasma Polymerisation of Acrylic Acid First-Principles Free-Energy Analysis of Helix Stability: The Origin of the Low Entropy in π Helices Length-Dependent Optical Effects in Single Walled Carbon Nanotubes Unbinding of Nicotine from the Acetylcholine Binding Protein: Steered Molecular Dynamics Simulations Extension of a Temperature-Dependent Aqueous Solvation Model to Compounds Containing Nitrogen, Fluorine, Chlorine, Bromine, and Sulfur Fabrication and Functionalization of Dendritic Poly(amidoamine)-Immobilized Magnetic Polymer Composite Microspheres Activity of Membrane Proteins Immobilized on Surfaces as a Function of Packing Density Validation and Divergence of the Activation Energy Barrier Crossing Transition at the AOT/Lecithin Reverse Micellar Interface Self-Association of the Anionic Form of the DNA-Binding Anticancer Drug Mithramycin Weak Epitaxy Growth of Metal-Free Phthalocyanine on p-Sexiphenyl Monolayer and Double-Layer Films Porosity Inherent to Chemically Crosslinked Polymers. Poly(N-vinylimidazole) Hydrogels Molecular Modeling of Proton Transport in the Short-Side-Chain Perfluorosulfonic Acid Ionomer Synthesis of Electromagnetic Functionalized Barium Ferrite Nanoparticles Embedded in Polypyrrole Donor-π-Acceptor Conjugated Copolymers for Photovoltaic Applications: Tuning the Open-Circuit Voltage by Adjusting the Donor/Acceptor Ratio Discogen-DNA Complex Films at Air-Water and Air-Solid Interfaces Local Composition in Solvent + Polymer or Biopolymer Systems Comparative Density Functional Study of Models for the Reaction Mechanism of Uroporphyrinogen III Synthase Sieving Transport within Wavy-Rough Nanoannuli Perturbation of Local Solvent Structure by a Small Dication: A Theoretical Study on Structural, Vibrational, and Reactive Properties of Beryllium Ion in Water Strongly Coupled Excitonic States in H-Aggregated Single Crystalline Nanoparticles of 2,5-Bis(4-methoxybenzylidene) Cyclopentanone Ion Dynamics under Pressure in an Ionic Liquid Preferential Protonation and Methylation Site of Thiopyrimidine Derivatives in Solution: NMR Data Immunoglobulin Dynamics, Conformational Fluctuations, and Nonlinear Elasticity and Their Effects on Stability Control of Photobleaching in Photodynamic Therapy Using the Photodecarbonylation Reaction of Ruthenium Phthalocyanine Complexes via Stepwise Two-Photon Excitation Solvation of a Hydrogen Isotope in Aqueous Methanol, NaCl, and KCl Solutions Protein Dynamics Control of Electron Transfer in Photosynthetic Reaction Centers from Rps. Sulfoviridis A DFT-D Investigation of the Mechanisms for Activation of the Wild-Type and S810L Mutated Mineralocorticoid Receptor by Steroid Hormones In Situ Study of Diffusion and Interaction of Water and Mono- or Divalent Anions in a Positively Charged Membrane Using Two-Dimensional Correlation FT-IR/Attenuated Total Reflection Spectroscopy Impact of Electron-Electron Spin Interaction on Electron Spin Relaxation of Nitroxide Diradicals and Tetraradical in Glassy Solvents Between 10 and 300 K Observable Quantities for Electrodiffusion Processes in Membranes Gas-Phase Protonation Thermochemistry of Arginine Probing Melittin Helix-Coil Equilibria in Solutions and Vesicles Molecular Dynamics Simulation of the Energetic Room-Temperature Ionic Liquid, 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN) Spectroscopic Evidence of Phase Transition of Monomolecular Water in Solid Polystyrene Theoretical Modeling of Enzyme Reactions: The Thermodynamics of Formation of Compound 0 in Horseradish Peroxidase Relationships of Acid and Water Content to Proton Transport in Statistically Sulfonated Proton Exchange Membranes: Variation of Water Content Via Control of Relative Humidity Role of Chain Interpenetration in Layer-by-Layer Deposition of Polyelectrolytes Influence of Lipid Composition on Membrane Activity of Antimicrobial Phenylene Ethynylene Oligomers Finding Transition Pathways Using the String Method with Swarms of Trajectories Gating Motions in Voltage-Gated Potassium Channels Revealed by Coarse-Grained Molecular Dynamics Simulations Modeling the Solvation of Peptides. The Case of (s)-N-Acetylproline Amide in Liquid Water Time-Resolved Infrared Spectroscopy of Thiopeptide Isomerization and Hydrogen-Bond Breaking Fluorescence Study of Inclusion Complexes between Star-Shaped Cholic Acid Derivatives and Polycyclic Aromatic Fluorescent Probes and the Size Effects of Host and Guest Molecules Thermodynamic Interaction Parameters for the System Water/NMMO Hydrate Hydration-Dependent Protein Dynamics Revealed by Molecular Dynamics Simulation of Crystalline Staphylococcal Nuclease Surface-Directed and Ethanol-Induced DNA Condensation on Mica Characterization of the Dynamics of an Essential Helix in the U1A Protein by Time-Resolved Fluorescence Measurements Structure-Composition Relationships in Ternary Solvents Containing Methylbenzoate Ultrafast Time-Resolved Spectroscopy of Xanthophylls at Low Temperature Energy Transfer Photophysics from Serum Albumins to Sequestered 3-Hydroxy-2-Naphthoic Acid, an Excited State Intramolecular Proton-Transfer Probe Protein Structure and Dynamics in Ionic Liquids. Insights from Molecular Dynamics Simulation Studies Transient Absorption Spectroscopy for Determining Multiple Site Occupancy in Drug-Protein Conjugates. A Comparison between Human and Bovine Serum Albumins Using Flurbiprofen Methyl Ester as a Probe Insights into Ligand Selectivity in Estrogen Receptor Isoforms: Molecular Dynamics Simulations and Binding Free Energy Calculations Oscillatory Molecular Driving Force for Protein Folding at High Concentration: A Molecular Simulation Analysis of the Entire Sequence of a Single Photon Experiment on a Flavin Protein Dynamics of Cellulose-Water Interfaces: NMR Spin-Lattice Relaxation Times Calculated from Atomistic Computer Simulations Furfuryl Alcohol Polymerization in H-Y Confined Spaces: Reaction Mechanism and Structure of Carbocationic Intermediates The Chemistry of Cyanuric Acid (H3C3N3O3) under High Pressure and High Temperature Patterned Immobilization of Antibodies in Mechanically Induced Cracks MD Study of SN1 Reactivity of 2-Chloro-2-methylpropane in the Room-Temperature Ionic Liquid 1-Ethyl-3-methylimidazolium Hexafluorophosphate Design of a New Warhead for the Natural Enediyne Dynemicin A. An Increase of Biological Activity Meta and Para Effects in the Ultrafast Excited-State Dynamics of the Green Fluorescent Protein Chromophores1 A Comparative Study of Structural, Acidic and Hydrophilic Properties of Sn-BEA with Ti-BEA Using Periodic Density Functional Theory Kinetics of Loop Formation in Polymer Chains Adsorption of SDS and PEG on Calcium Fluoride Studied by Sum Frequency Generation Vibrational Spectroscopy Fluctuation Theorem for Channel-Facilitated Membrane Transport of Interacting and Noninteracting Solutes Solvation Dynamics of Hoechst 33258 in Water: An Equilibrium and Nonequilibrium Molecular Dynamics Study Cation-Anion Interactions in 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate-Based Ionic Liquid Electrolytes Quadratic Nonlinearity of One- and Two-Electron Oxidized Metalloporphyrins and Their Switching in Solution DFT Study of Co-C Bond Cleavage in the Neutral and One-Electron-Reduced Alkyl-Cobalt(III) Phthalocyanines Thermophysic Comparative Study of Two Isomeric Pyridinium-Based Ionic Liquids Hepatitis C Virus NS5B Polymerase: QM/MM Calculations Show the Important Role of the Internal Energy in Ligand Binding Molecular Dynamics Simulations of Biotin Carboxylase Design of Surface Active Soluble Peptide Molecules at the Air/Water Interface Diffusion NMR for Determining the Homogeneous Length-Scale in Lamellar Phases Molecular Dynamics Simulation of Interactions between a Sodium Dodecyl Sulfate Micelle and a Poly(Ethylene Oxide) Polymer Temperature-Dependent Orientational Dynamics of 1,n-Dicyano n-Alkanes NMR Investigation of the Exchange Kinetics of Quaternary Ammonium Dimeric Surfactants C14-s-C14·2Br Theoretical Study of Specific Hydrogen-Bonding Effects on the Bridging P-OR Bond Strength of Phosphate Monoester Dianions Carrier Relaxation Dynamics in Lead Sulfide Colloidal Quantum Dots Effect of Hydrotropic Salt on the Assembly Transitions and Rheological Responses of Cationic Gemini Surfactant Solutions How Hydrophobic Buckminsterfullerene Affects Surrounding Water Structure Phase Behavior of Aqueous Mixtures of 2-Phenylbenzimidazole-5-sulfonic Acid and Cetyltrimethylammonium Bromide: Hydrogels, Vesicles, Tubules, and Ribbons Use of Fluorescence Probes for Studying Kamlet-Taft Solvatochromic Parameters of Micellar System Formed by Binary Mixture of Sodium Dodecyl Sulfate and Triton-X 100 DNA-Conducting Polymer Complexes: A Computational Study of the Hydrogen Bond between Building Blocks Selective Enrichment of (6,5) and (8,3) Single-Walled Carbon Nanotubes via Cosurfactant Extraction from Narrow (n,m) Distribution Samples Temperature-Dependent Fluorescence Lifetime of a Fluorescent Polymeric Thermometer, Poly(N-isopropylacrylamide), Labeled by Polarity and Hydrogen Bonding Sensitive 4-Sulfamoyl-7-aminobenzofurazan Structure and Dynamics of Surfactant and Hydrocarbon Aggregates on Graphite: A Molecular Dynamics Simulation Study Molecular Dynamics Simulation of Thermomechanical Properties of Montmorillonite Crystal. 1. Isolated Clay Nanoplate Estimating Free-Energy Barrier Heights for an Ultrafast Folding Protein from Calorimetric and Kinetic Data Assessment of Multicoefficient Correlation Methods, Second-Order Møller-Plesset Perturbation Theory, and Density Functional Theory for H3O+(H2O)n (n = 1-5) and OH-(H2O)n (n = 1-4) Physicochemical Characterization of Natural Ionic Microreservoirs: Bacillus subtilis Dormant Spores Heterogeneous Crystal Growth of Methane Hydrate on Its sII [001] Crystallographic Face Computational Prediction of Absorbance Maxima for a Structurally Diverse Series of Engineered Green Fluorescent Protein Chromophores Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether Peptide Hydrolysis by the Binuclear Zinc Enzyme Aminopeptidase from Aeromonas proteolytica: A Density Functional Theory Study Magnesium Isotope Effects in Enzymatic Phosphorylation Hydration of Simple Amides. FTIR Spectra of HDO and Theoretical Studies Structural and Spectroscopic Study of a Novel Erbium Titanate Pink Pigment Prepared by Sol-Gel Methodology Pathways for Conformational Change in Nitrogen Regulatory Protein C from Discrete Path Sampling Monitoring Biological Membrane-Potential Changes: A CI QM/MM Study Molecular Dynamics Simulation and Thermodynamic Modeling of the Self-Assembly of the Triterpenoids Asiatic Acid and Madecassic Acid in Aqueous Solution Parallel Search of Long Circular Strands: Modeling, Analysis, and Optimization Molecular Recognition with DNA Nanoswitches: Effects of Single Base Mutations on Structure Biasing the Center of Charge in Molecular Dynamics Simulations with Empirical Valence Bond Models: Free Energetics of an Excess Proton in a Water Droplet Geometrical Features of the Protein Folding Mechanism Are a Robust Property of the Energy Landscape: A Detailed Investigation of Several Reduced Models Improving the Performance of the Coupled Reference Interaction Site Model-Hyper-netted Chain (RISM-HNC)/Simulation Method for Free Energy of Solvation Protonation of the Proximal Histidine Ligand in Heme Peroxidases Modeling of Aqueous Poly(oxyethylene) Solutions: 1. Atomistic Simulations Simple Continuous and Discrete Models for Simulating Replica Exchange Simulations of Protein Folding Pulling Direction as a Reaction Coordinate for the Mechanical Unfolding of Single Molecules Molecular Simulation Study of Peptide Amphiphile Self-Assembly Dielectric and Calorimetric Study of Orientationally Disordered Phases in Two Unusual Two-Component Systems Relative Hydrophobicity and Hydrophilicity of Some "Ionic Liquid" Anions Determined by the 1-Propanol Probing Methodology: A Differential Thermodynamic Approach Metal Bacteriochlorins Which Act as Dual Singlet Oxygen and Superoxide Generators Cholesterol Location and Orientation in Aqueous Suspension of Large Unilamellar Vesicles of Phospholipid Revealed by Intermolecular Nuclear Overhauser Effect Fluorescent II-VI Semiconductor Quantum Dots in Living Cells: Nonlinear Microspectroscopy in an Optical Tweezers System Determination of Conformational Preferences of Dipeptides Using Vibrational Spectroscopy Roles of Deeply Supercooled Ethanol in Crystallization and Solvation of LiI Solvent and Rotational Relaxation of Coumarin 153 in a Protic Ionic Liquid Dimethylethanolammonium Formate Ultrafast Energy Transfer Dynamics of a Bioinspired Dyad Molecule Characterization of Nanostructure and Cell Compatibility of Polyaniline Films with Different Dopant Acids Low-Temperature Anomalies of Two-Proton Absorption in In2O3 Nanocrystals Incorporated into PMMA Matrixes How Could and Do Microwaves Influence Chemistry at Interfaces? Ab Initio Study of Naphtho-Homologated DNA Bases Cylindrical Projection of Electrostatic Potential and Image Analysis Tools for Damaged DNA: The Substitution of Thymine with Thymine Glycol UV-Visible Spectroscopic Study of Solvation in Ternary Solvent Mixtures: Ketocyanine Dye in Methanol + Acetone + Water and Methanol + Acetone + Benzene Singlet Oxygen Chemistry in Water: A Porous Vycor Glass-Supported Photosensitizer Theory of Spin-Peierls Transitions in Chains of Exchange Clusters Diffusion of Metal Complexes Inside of Silica-Surfactant Nanochannels within a Porous Alumina Membrane Charge Separation in Acridine- and Phenothiazine-Modified DNA The Quadruplex-Duplex Structural Transition of Polyriboguanylic Acid Quadruplex Structure of Polyriboinosinic Acid: Dependence on Alkali Metal Ion Concentration, pH and Temperature Dipolar Ordering in the Ripple Phases of Molecular-Scale Models of Lipid Membranes Inclusion-Mediated Lipid Organization in Supported Membranes on a Patterned Substrate Effect of NaCl and KCl on Phosphatidylcholine and Phosphatidylethanolamine Lipid Membranes: Insight from Atomic-Scale Simulations for Understanding Salt-Induced Effects in the Plasma Membrane Competitive Adsorption from Mixed Hen Egg-White Lysozyme/Surfactant Solutions at the Air-Water Interface Studied by Tensiometry, Ellipsometry, and Surface Dilational Rheology Aggregation of Ionic Liquids [Cnmim]Br (n = 4, 6, 8, 10, 12) in D2O: A NMR Study X-ray Microscopy Studies of Protein Adsorption on a Phase Segregated Polystyrene/Polymethylmethacrylate Surface. 2. Effect of pH on Site Preference Interactions between Sulfobetaine-Based Polyzwitterions and Polyelectrolytes The Role of Solvent Fluctuations in Hydrophobic Assembly Role of Counterion Condensation in the Self-Assembly of SDS Surfactants at the Water-Graphite Interface Water Cavities of sH Clathrate Hydrate Stabilized by Molecular Hydrogen: Phase Equilibrium Measurements Water Cavities of sH Clathrate Hydrate Stabilized by Molecular Hydrogen Nonlinear Optical and Structural Properties of Langmuir-Blodgett Films of Thiohelicenebisquinones Correlation between Colloidal Stability and Surfactant Adsorption/Association Phenomena Studied by Light Scattering Forces between Thiolate-Modified Gold Surfaces in a Melt of End-Functionalized Polymers Analysis of Multiple H-Bond Interactions in Self-Assembly between Polyurethane with Pendent Carboxyl and Poly(4-vinylpyridine) Passive Transport of C60 Fullerenes through a Lipid Membrane: A Molecular Dynamics Simulation Study Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory Temperature and Length Scale Dependence of Tetraalkylammonium Ion-Amide Interaction Charge-Transfer Excitons in DNA Coarse Master Equations for Peptide Folding Dynamics Microhydration of Protonated Glycine: An ab initio Family Tree Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues Effects of Pyrophosphate Ions on Protein Adsorption onto Calcium Hydroxyapatite A New Mechanism for Methane Production from Methyl-Coenzyme M Reductase As Derived from Density Functional Calculations Structure of Aqueous Solutions of Ionic Liquid 1-Butyl-3-methylimidazolium Tetrafluoroborate by Small-Angle Neutron Scattering Ideal Gas Solubilities and Solubility Selectivities in a Binary Mixture of Room-Temperature Ionic Liquids Resonance Raman Spectroscopy of Nitric Oxide Reductase and cbb3 Heme-Copper Oxidase Attractive Strain: The Disadvantages of Rigid Multiple H-Bond Donors and Acceptors. A Theoretical Analysis of the Hydrogen-Bonding Interactions in Complexes of Tetraazaanthracenedione with Pyridylureas Molecular Recognition in Terms of a Dimensionless Index. 2. Thermodynamic Patterns of Intermolecular Interactions of PEG and Its Alcohol Substrates Protein Stability Prediction: A Poisson-Boltzmann Approach Molecular Dynamics Simulation of ss-DNA Translocation between Copper Nanoelectrodes Incorporating Electrode Charge Dynamics Relaxation Dynamics of Orientationally Disordered Plastic Crystals: Effect of Dopants Photolytic Control and Infrared Probing of Amide I Mode in the Dipeptide Backbone-Caged with the 4,5-Dimethoxy-2-nitrobenzyl Group 2-Aminopurine Excited State Electronic Structure Measured by Stark Spectroscopy Dynamic Instability of a Sol-Gel-Derived Thin Film Aluminosilicate Dissolution Kinetics: A General Stochastic Model 15N and 13C High-Resolution Solid-State NMR Study of the Polymorphism of the L-Enantiomer of N-Benzoylphenylalanine Label-Free Coherent Anti-Stokes Raman Scattering Imaging of Coexisting Lipid Domains in Single Bilayers A Diffusive Anomaly of Water in Aqueous Sodium Chloride Solutions at Low Temperatures Primary Radical Pair P+H- Lifetime in Rhodobacter sphaeroides with Blocked Electron Transfer to QA. Effect of o-Phenanthroline Conformational Change Detection of DNA with the Fluorogenic Reagent of o-Phthalaldehyde-β-Mercaptoethanol Be2+ Hydration in Concentrated Aqueous Solutions of BeCl2 Quantifying the Ordering of Adsorbed Proteins In Situ Amino Acid Adsorption on Mesoporous Materials: Influence of Types of Amino Acids, Modification of Mesoporous Materials, and Solution Conditions Replacing the Cholesterol Hydroxyl Group with the Ketone Group Facilitates Sterol Flip-Flop and Promotes Membrane Fluidity The Effect of Intermolecular Dipole-Dipole Interaction on Raman Spectra of Polyconjugated Molecules: Density Functional Theory Simulations and Mathematical Models Phase Behavior of Polystyrene-Brush-Coated Nanoparticles in Cyclohexane Mathematical Model of Current-Polarized Ionophore-Based Ion-Selective Membranes Polymorphism of Even-Numbered Carbon Atom n-Alkanes Revisited through Topological P-T Diagrams Cylinder-Forming Triblock Terpolymer in Nanopores: A Monte Carlo Simulation Study Compaction Process of Calf Thymus DNA by Mixed Cationic-Zwitterionic Liposomes: A Physicochemical Study Phase Behavior of Amphiphilic Lipid Molecules at Air-Water Interfaces: An Off-Lattice Self-Consistent-Field Modeling Theory and Simulation of Diffusion-Controlled Michaelis-Menten Kinetics for a Static Enzyme in Solution Transport Coefficients, Raman Spectroscopy, and Computer Simulation of Lithium Salt Solutions in an Ionic Liquid A Partially Substituted Calix[4]resorcarene Receptor and Its Selective Recognition for Soft Metal Cations (Silver and Mercury) Comparison of Photophysical Properties of the Hemicyanine Dyes in Ionic and Nonionic Solvents Relevance of the Electric-Dipole-Electric-Quadrupole Contribution to Raman Optical Activity Spectra Monte Carlo Structure Simulations for Aqueous 1,4-Dioxane Solutions Rheology of Aqueous Solutions of Polyglycidol-Based Analogues to Pluronic Block Copolymers "One-into-Many" Model: An Approach on DFT Based Reactivity Descriptor to Predict the Regioselectivity of Large Systems Conducting Polymers as Antennas for Probing Biophysical Activities Determinants of Thermal Conductivity and Diffusivity in Nanostructural Semiconductors Glutamic Acid Cation Based Ionic Liquids: Microwave Synthesis, Characterization, and Theoretical Study Densely Stacked Multilamellar and Oligovesicular Vesicles, Bilayer Cylinders, and Tubes Joining with Vesicles of a Salt-Free Catanionic Extractant and Surfactant System Structure of Liquid Crystal Droplets with Chiral Propeller Texture Effect of β-Cyclodextrin Charge Type on the Molecular Recognition Thermodynamics of Reactions with (Ferrocenylmethyl)dimethylaminium Derivatives Persistence Lengths and Structure Factors of Wormlike Polymers under Confinement Effect of Ions on a Dipalmitoyl Phosphatidylcholine Bilayer. A Molecular Dynamics Simulation Study Simulating Temperature Jumps for Protein Folding Evidence for Coupling between Nitrile Groups Using DNA Templates: A Promising New Method for Monitoring Structures with Infrared Spectroscopy Guanine Crystals: A First Principles Study Surfactant Self-assembly in the Gas Phase: Bis(2-ethylhexyl)sulfosuccinate-Alkaline Metal Ion Aggregates Three-Dimensional Molecular Mapping of a Multiple Emulsion by Means of CARS Microscopy Atomic Detail Investigation of the Structure and Dynamics of DNA•RNA Hybrids: A Molecular Dynamics Study Time-Dependent Binding Mode of a Cationic Porphyrin Dimer to Poly[d(G-C)2] and Poly[d(A-T)2] Behavior of Surfactant Molecules Near the Critical Micelle Concentration: A Statistical Treatment The Polarizability of Point-Polarizable Water Models: Density Functional Theory/Molecular Mechanics Results A Model for Selective Ion Adsorption Including van der Waals Interaction Charge-Transfer Transitions in the Vacuum-Ultraviolet of Protein Circular Dichroism Spectra Nanoscale Building Blocks for the Development of Novel Proton Exchange Membrane Fuel Cells How Does Water Affect the Dynamics of the Room-Temperature Ionic Liquid 1-Hexyl-3-methylimidazolium Hexafluorophosphate and the Fluorescence Spectroscopy of Coumarin-153 When Dissolved in It? Effects of the Inclusion of the Spin Label 10-Doxyl-Stearic Acid on the Structure and Dynamics of Model Bilayers in Water: Stearic Acid and Stearic Acid/Cholesterol (50:20) Application of Computer Simulation Free-Energy Methods to Compute the Free Energy of Micellization as a Function of Micelle Composition. 2. Implementation Application of Computer Simulation Free-Energy Methods to Compute the Free Energy of Micellization as a Function of Micelle Composition. 1. Theory Molecular Simulations of Solute Transport in Xylose Isomerase Crystals Simulating Van Der Waals Interactions in Water/Hydrocarbon-Based Complex Fluids Mutual Solubilities of Water and the [Cnmim][Tf2N] Hydrophobic Ionic Liquids Pulsed Field Gradient NMR Studies of Polymer Adsorption on Colloidal CdSe Quantum Dots Sum Frequency Generation Studies of Ammonium and Pyrrolidinium Ionic Liquids Based on the Bis-trifluoromethanesulfonimide Anion Solvent Polarities and Kamlet-Taft Parameters for Ionic Liquids Containing a Pyridinium Cation Use of the β-Phase of Poly(9,9-dioctylfluorene) as a Probe into the Interfacial Interplay for the Mixed Bilayer Films Formed by Sequential Spin-Coating Specific Ion Adsorption and Surface Forces in Colloid Science The Low-Temperature Dynamic Crossover Phenomenon in Protein Hydration Water: Simulations vs Experiments Direction Control of Chemical Wave Propagation in Self-Oscillating Gel Array Toward Quantitative Simulations of Carbon Monoxide Escape Pathways in Myoglobin Molecular Dynamics Study of Polarization Effects on AgI Improved Interaction Potentials for Charged Residues in Proteins "Reduced" Distributed Monopole Model for the Efficient Prediction of Energy Transfer in Condensed Phases Effect of Anions on Static Orientational Correlations, Hydrogen Bonds, and Dynamics in Ionic Liquids: A Simulational Study Metal-Ligand-Coordinated Vesicles and Vesicle-Assisted Preparation of Calcium Oxalate Bridging Like-Charged Macroions through Long Divalent Rodlike Ions Probing the π-Stacking Induced Molecular Aggregation in π-Conjugated Polymers, Oligomers, and Their Blends of p-Phenylenevinylenes Quaternary Ammonium Room-Temperature Ionic Liquid Including an Oxygen Atom in Side Chain/Lithium Salt Binary Electrolytes: Ionic Conductivity and 1H, 7Li, and 19F NMR Studies on Diffusion Coefficients and Local Motions A Novel Thermoresponsive Hydrogel with Ion-Recognition Property through Supramolecular Host-Guest Complexation Collective and Noncollective Models of NMR Relaxation in Lipid Vesicles and Multilayers Diffusion of H through Pd-Ag Alloys (423-523 K) Phase Equilibria and Modeling of Ammonium Ionic Liquid, C2NTf2, Solutions CTAB-Promoted Prussian Blue-Modified Electrode and Its Cation Transport Characteristics for K+, Na+, Li+, and NH4+ Ions Osmotic Coefficients of Electrolyte Solutions Identifying Receptor-Ligand Interactions through an ab Initio Approach Crystal Structure of Nitromethane up to the Reaction Threshold Pressure Excited State Properties of Oligophenyl and Oligothienyl Swivel Cruciforms Probing the Porosity of Cocrystallized MCM-49/ZSM-35 Zeolites by Hyperpolarized 129Xe NMR DNA Double Helices Recognize Mutual Sequence Homology in a Protein Free Environment Fabrication of a Label-Free Electrochemical Immunosensor of Low-Density Lipoprotein Solvation in Mixed Aqueous Solvents from a Thermodynamic Cycle Approach Mechanistic Elements of Protein Cold Denaturation An Efficient Monte Carlo Algorithm for the Fast Equilibration and Atomistic Simulation of Alkanethiol Self-Assembled Monolayers on a Au(111) Substrate Formation of Polyaniline Nanofibers: A Morphological Study 1,1-Dichloroethane: A Molecular Crystal Structure without van der Waals Contacts? Influence of a Crown Ether Comonomer on the Temperature-Induced Phase Transition of Poly(N-isopropylacrylamide) Hydrogels Hydrogen Physisorption on the Organic Linker in Metal Organic Frameworks: Ab Initio Computational Study Thermodynamic Scaling of Diffusion in Supercooled Lennard-Jones Liquids Role of Length-Dependent Stability of Collagen-like Peptides A Tale of Two Ions: The Conformational Landscapes of Bis(trifluoromethanesulfonyl)amide and N,N-Dialkylpyrrolidinium Equation of State for the Phase Coexistence Region of Insoluble Monolayers under Consideration of the Entropy Nonideality Half-Metallicity in Undoped and Boron Doped Graphene Nanoribbons in the Presence of Semilocal Exchange-Correlation Interactions Metastability and Instability of Organic Crystalline Substances Energetics and Role of the Hydrophobic Interaction during Photoreaction of the BLUF Domain of AppA Adsorption of Heterogeneously Charged Nanoparticles on a Variably Charged Surface by the Extended Surface Complexation Approach: Charge Regulation, Chemical Heterogeneity, and Surface Complexation Structure and Dynamics of an Extended Conjugated NLO Chromophore within an Amphiphilic 4-Helix Bundle Peptide by Molecular Dynamics Simulation Molecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles Anomalous Fluctuations in Sliding Motion of Cytoskeletal Filaments Driven by Molecular Motors: Model Simulations Molecular Dynamics Simulations of β-Cyclodextrin-Aziadamantane Complexes in Water Solvation Structure and Dynamics of Ammonium (NH4+) in Liquid Ammonia Studied by HF/MM and B3LYP/MM Molecular Dynamics Simulations Behavior of Liquid Crystals Confined to Mesoporous Materials as Studied by 13C NMR Spectroscopy of Methyl Iodide and Methane as Probe Molecules Atomic Force Microscopic Study of Low Temperature Induced Disassembly of RecA-dsDNA Filaments Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping Protic Ionic Liquids: Physicochemical Properties and Behavior as Amphiphile Self-Assembly Solvents Effect of the Addition of Polyelectrolytes on Monolayers of Carboxybetaines Unified Approach to Ion Transport and Structural Relaxation in Amorphous Polymers and Glasses Effects of Salts and Ethanol on the Population and Morphology of Triblock Copolymer Micelles in Solution Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules Electric Transport and Ion Binding in Solutions of Fullerenehexamalonic Acid Th-C66(COOH)12 and Its Alkali and Calcium Salts On the Molecular Origins of Volumetric Data Comparing Effectiveness of Rhamnolipid Biosurfactant with a Quaternary Ammonium Salt Surfactant for Hydrate Anti-Agglomeration Photophysical Property and Photostability of J-Aggregate Thin Films of Thiacyanine Dyes Prepared by the Spin-Coating Method Dependence of the L-Alanyl-L-Alanine Conformation on Molecular Charge Determined from Ab Initio Computations and NMR Spectra Effect of Temperature, Pressure, and Cosolvents on Structural and Dynamic Properties of the Hydration Shell of SNase: A Molecular Dynamics Computer Simulation Study Mechanistic Photodissociation of CO-Ligated Neuroglobin and Subsequent Rebinding Processes: A Theoretical Study Tracer Diffusion in Colloidal Gels On the Origin of the Polar Order of T4 Lysozyme on Planar Model Surfaces Structural Change of 1-Butyl-3-methylimidazolium Tetrafluoroborate + Water Mixtures Studied by Infrared Vibrational Spectroscopy Nucleation, Growth, and Form in Crystals of Peptide Helices Advection of Chemical Reaction Fronts in a Porous Medium Fabrication of Spatially Periodic Double Roughness Structures by Directional Viscous Fingering and Spinodal Dewetting for Water-Repellent Surfaces Existence of Oriented Ion-Hydroxide Clusters in Concentrated Aqueous NaCl Solution at pH 13 Interaction of a Tripeptide with Cesium Perfluorooctanoate Micelles Vibrational Analysis of Amino Acids and Short Peptides in Hydrated Media. 3. Successive KL Repeats Induce Highly Stable β-Strands Capable of Forming Non-H-Bonded Aggregates Quantum Mechanical Calculations on Selectivity in the KcsA Channel: The Role of the Aqueous Cavity Spin States at a Tipping Point: What Determines the dz21 Ground State of Nickel(III) Tetra(tbutyl)porphyrin Dicyanide? Intramolecular and Intermolecular Association during Chemical Cross-Linking of Dilute Solutions of Different Polysaccharides under the Influence of Shear Flow NMR Chemical Shifts of the Rhodopsin Chromophore in the Dark State and in Bathorhodopsin: A Hybrid QM/MM Molecular Dynamics Study Calculation of Activities of Ions in Molten Salts with Potential Application to the Pyroprocessing of Nuclear Waste Effect of Chain Conformational Change on Micelle Structures: Experimental Studies and Molecular Dynamics Simulations Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water Sonoluminescence of Na Atom from NaCl Solutions Doped with Ethanol Excited-State Absorption and Sign Tuning of Nonlinear Refraction in Porphyrin Derivatives Effect of Nonpolar Solvents on the Solute Rotation and Solvation Dynamics in an Imidazolium Ionic Liquid Designing Carbon Nanotube Membranes for Efficient Water Desalination Prediction of Partition Coefficients by Multiscale Hybrid Atomic-Level/Coarse-Grain Simulations Fluorescence Emission of Disperse Red 1 in Solution at Room Temperature Time-Resolving Analysis of Cryotropic Gelation of Water/Poly(vinyl alcohol) Solutions via Small-Angle Neutron Scattering Surface Structure Relaxation of Poly(methyl methacrylate) A Quantitative Coarse-Grain Model for Lipid Bilayers Polarizable and Nonpolarizable Force Fields for Alkyl Nitrates The Ultrafast Charge-Transfer-to-Solvent Dynamics of Iodide in Tetrahydrofuran. 1. Exploring the Roles of Solvent and Solute Electronic Structure in Condensed-Phase Charge-Transfer Reactions Using Grote-Hynes Theory To Quantify Dynamical Effects on the Reaction Rate of Enzymatic Processes. The Case of Methyltransferases Effect of Ultrasound Frequency on Pulsed Sonolytic Degradation of Octylbenzene Sulfonic Acid Theory of Stochastic Dipolar Recoupling in Solid-State Nuclear Magnetic Resonance Deformation of a Sheet with Coupling between Elasticity and Concentration DNA-Surfactant Interactions: A Procedure for Determination Group Contributions Photophysics and Photochemistry of Imipramine, Desimipramine, and Clomipramine in Several Solvents: A Fluorescence, 266 nm Laser Flash, and Theoretical Study A Pseudopotential for Improving the Packing of Ellipsoidal Protein Structures Determined from NMR Data Phase Diagram for Assembly of Biologically-Active Peptide Amphiphiles Influence of Go-Like Interactions on Global Shapes of Energy Landscapes in β-Barrel Forming Model Proteins: Inherent Structure Analysis and Statistical Temperature Molecular Dynamics Simulation Dynamics of Water in NaxCoO2·yH2O Diffusionless Crystal Growth from Glass Has Precursor in Equilibrium Liquid Structure of Polydisperse Inverse Ferrofluids: Theory and Computer Simulation Joint Statistical Analysis of Multichannel Time Series from Single Quantum Dot-(Cy5)n Constructs Light Scattering and Luminescence Studies on Self-Aggregation Behavior of Amphiphilic Copolymer Micelles Influence of Substrate Treatment on Self-Organized Pattern Formation by Langmuir-Blodgett Transfer Strength of Cα-H···O=C Hydrogen Bonds in Transmembrane Proteins Electronic Structure of the Acetonitrile and Acetonitrile Dimer Anions: A Topological Investigation Concentration Effects in "Single-Molecule" Spectroscopy Trotter-Based Simulation of Quantum-Classical Dynamics Prediction of Salt and Mutational Effects on the Association Rate of U1A Protein and U1 Small Nuclear RNA Stem/Loop II Solvent Effects on Internal Conversions and Intersystem Crossings: The Radiationless De-Excitation of Acrolein in Water Photodecarbonylation of α-Diketones: A Mechanistic Study of Reactions Leading to Acenes Diffusion of Dextran Probes in a Self-Assembled Fibrous Gel Composed of Two-Dimensional Arborols Lateral Diffusion of Proteins in the Plasma Membrane: Spatial Tessellation and Percolation Theory Electronic Transition Dipole Moment Directions of Reduced Anionic Flavin in Stretched Poly(vinyl alcohol) Films Measurement of the Adsorption at Solid-Liquid Interfaces from the Pressure Dependence of Contact Angles Molecular Dynamics Simulation of the Structure, Dynamics, and Thermostability of the RNA Hairpins uCACGg and cUUCGg Simulation of Tunneling in Enzyme Catalysis by Combining a Biased Propagation Approach and the Quantum Classical Path Method: Application to Lipoxygenase Controlled Electrophoretic Deposition of Uniquely Nanostructured Star Polymer Films Dielectric Relaxation of Aqueous Solutions of Hydrophilic versus Amphiphilic Peptides Waiting Cycle Times and Generalized Haldane Equality in the Steady-State Cycle Kinetics of Single Enzymes Molecular Dynamics Study of the Stabilization of the Silica Hexamer Si6O156- in Aqueous and Methanolic Solutions Theoretical Study of the Prohibited Mechanism for Ethylene/Vinyl Acetate Co-polymers to the Wax Crystal Growth Vapor-Liquid Equilibria Simulation and an Equation of State Contribution for Dipole-Quadrupole Interactions Magnetic Field Control of Electron Tunneling Pathways in the Monolayer of (Ferrocenylmethyl)dodecyldimethylammonium Bromide on a Gold Electrode Probing the Complete Folding Trajectory of a DNA Hairpin Using Dual Beam Fluorescence Fluctuation Spectroscopy Two-Dimensional Infrared Spectroscopy as a Probe of the Solvent Electrostatic Field for a Twelve Residue Peptide Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2) Reactivity of Superoxide Anion Radical with a Perchlorotriphenylmethyl (Trityl) Radical Phonon-Driven Exciton Dissociation at Donor-Acceptor Polymer Heterojunctions: Direct versus Bridge-Mediated Vibronic Coupling Pathways Interaction of Ethylene Oxide-Propylene Oxide Copolymers with Ionic Surfactants Studied by Calorimetry: Random versus Block Copolymers Canonical Variational Transition-State Theory Study of the CF3CH2CH3 + OH Reaction Electron-Transfer Reactions in Supercritical Water Umbrella Sampling of Solute Vibrational Line Shifts in Mixed Quantum-Classical Molecular Dynamics Simulations Structure and Properties of Low Molecular Weight Amphiphilic Peptide Hydrogelators Heterogeneous and Anomalous Diffusion inside Lipid Tubules Microstructure Control of Zn/ZnO Core/Shell Nanoparticles and Their Temperature-Dependent Blue Emissions Sub-nanometer Control of the Interlayer Spacing in Thin Films of Intercalated Rodlike Conjugated Molecules Adiabatically Bound Valence Anions of Guanine Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method Aggregation of Ionic Surfactants to Block Copolymer Assemblies: A Simple Fluorescence Spectral Study Spectroscopic Studies of Dehydrogenation of Ammonia Borane in Carbon Cryogel Difference in the Dynamic Properties of Chiral and Racemic Crystals of Serine Studied by Raman Spectroscopy at 3-295 K Heterogeneous Nucleation of Nitric Acid Trihydrate on Clay Minerals: Relevance to Type Ia Polar Stratospheric Clouds Crystal Polymorphism of Protein GB1 Examined by Solid-State NMR Spectroscopy and X-ray Diffraction Decoupling of the Nernst-Planck and Poisson Equations. Application to a Membrane System at Overlimiting Currents Solid-State NMR Study of the Post-Fluorination of (C2.5F)n Fluorine-GIC Nanoreactors Based on Amphiphilic Uracilophanes: Self-Organization and Reactivity Study Quantum State-Resolved CO2 Collisions at the Gas-Liquid Interface: Surface Temperature-Dependent Scattering Dynamics Ion Pairing as a Possible Clue for Discriminating between Sodium and Potassium in Biological and Other Complex Environments Thermal Diffusion Forced Rayleigh Scattering Setup Optimized for Aqueous Mixtures Interplay between Hydration and Electrostatic Attraction in Ligand Binding: Direct Observation of Hydration Barrier at Reverse Micellar Interface Protecting Peroxidase Activity of Multilayer Enzyme-Polyion Films Using Outer Catalase Layers An Investigation of Water Dynamics in Binary Mixtures of Water and Dimethyl Sulfoxide Molecular Dynamics Simulations of Ternary Membrane Mixture: Phosphatidylcholine, Phosphatidic Acid, and Cholesterol Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT Continuum Simulations of Acetylcholine Consumption by Acetylcholinesterase: A Poisson-Nernst-Planck Approach High-Performance Organic Field-Effect Transistors: Molecular Design, Device Fabrication, and Physical Properties Metastable States of Small-Molecule Solutions On the Theory of Time-Resolved X-ray Diffraction Inhibition of Aggregation of a Biomimic Peptidolipid Langmuir Monolayer by Congo Red Studied by UV-Vis and Infrared Spectroscopies Theoretical Study of Temperature and Solvent Dependence of the Free-Energy Surface of the Intramolecular Electron-Transfer Based on the RISM-SCF Theory: Application to the 1,3-Dinitrobenzene Radical Anion in Acetonitrile and Methanol Dipolar Relaxation within the Protein Matrix of the Green Fluorescent Protein: A Red Edge Excitation Shift Study Theoretical Study of Cooperativity in Biotin Structure and Dynamics of Poly(T) Single-Strand DNA: Implications toward CPD Formation Evaluating Rotational Diffusion from Protein MD Simulations Raman Spectroscopic Investigations of Pressure-Induced Phase Transitions in n-Hexane Adsorption Behavior of Acidic and Basic Proteins onto Citrate-Coated Au Surfaces Correlated to Their Native Fold, Stability, and pI Histidine, Lysine, and Arginine Radical Cations: Isomer Control via the Choice of Auxiliary Ligand (L) in the Dissociation of [CuII(L)(amino acid)]•2+ Complexes Reversible Hydrogen Storage Property and Structural Analysis for Face-Centered Cubic Hydride Mg0.82Zr0.18H2 Prepared by Gigapascal Hydrogen Pressure Method Characterizing Nitrilimines with Nuclear Magnetic Resonance Spectroscopy. A Theoretical Study Role of Multivalent Cations in the Self-Assembly of Phospholipid-DNA Complexes Stabilization of Methane Hydrate by Pressurization with He or N2 Gas Characterization of Temperature-Dependent Iron-Imidazole Vibrational Modes in Far Infrared Solvation of Calcium Ions in Methanol-Water Mixtures: Molecular Dynamics Simulation Solvation in Binary Mixtures of Water and Polar Aprotic Solvents: Theoretical Calculations of the Concentrations of Solvent-Water Hydrogen-Bonded Species and Application to Thermosolvatochromism of Polarity Probes Long-Range Proton Transfer in Aqueous Acid-Base Reactions A Facile Method to Fabricate ZnO Hollow Spheres and Their Photocatalytic Property Excitation Wavelength-Dependent Electron-Phonon and Electron-Vibrational Coupling in the CP29 Antenna Complex of Green Plants Nonlinear Response Properties of Ultralarge Hyperpolarizability Twisted π-System Donor-Acceptor Chromophores. Dramatic Environmental Effects on Response Electronic Excitations of Green Fluorescent Proteins: Modeling Solvatochromatic Shifts of Red Fluorescent Protein Chromophore Model Compound in Aqueous Solutions Enthalpy-Entropy Compensation: A Phantom or Something Useful? Evaluation of Enzymatic Activity on Nanoscale Polystyrene-block-Polymethylmethacrylate Diblock Copolymer Domains Correlation of the Vibrations of the Aqueous Azide Ion with the O-H Modes of Bound Water Molecules A Novel Composite: Layered Double Hydroxides Encapsulated in Vesicles Magnetic Alignment Study of Rare-Earth-Containing Liquid Crystals The Catalytic Activity of Proline Racemase: A Quantum Mechanical/Molecular Mechanical Study Vibrational Energy Relaxation of the Bend Fundamental of Dilute Water in Liquid Chloroform and d-Chloroform Revealing the Way of Self-Complementary Dimerization for a Shape-Persistent Macrocycle Using Density Functional Theory Calculations Passive Water-Lipid Peptide Translocators with Conformational Switches: From Single-Molecule Probe to Cellular Assay Adsorption of Water in Finite Length Carbon Slit Pore: Comparison between Computer Simulation and Experiment Free Volume in C60 Modified PPO Polymer Membranes by Positron Annihilation Lifetime Spectroscopy Influence of the Roughness, Topography, and Physicochemical Properties of Chemically Modified Surfaces on the Heterogeneous Nucleation of Protein Crystals Phase Transition of Individually Addressable Microstructured Membranes Visualized by Imaging Ellipsometry Mesoscopic Simulation on Phase Behavior of Pluronic P123 Aqueous Solution Preparation and Characterization of Two New Water-Soluble Endohedral Metallofullerenes as Magnetic Resonance Imaging Contrast Agents Structural Effects of Phosphorus Inclusion in Bioactive Silicate Glasses Diffusion-Influenced Reversible Geminate ABCD Reaction in the Presence of an External Field Dynamics of Liquid Crystalline Gelation of DNA Chemical Stability and Characterization of Rhodium-Diisocyanide Coordination Polymers Transient Behavior of the Hydrophobic Surface/Water Interface: From Nanobubbles to Organic Layer Mechanical and Transport Properties of the Poly(ethylene oxide)-Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations Thermodynamic Modeling of the Phase Behavior of Binary Systems of Ionic Liquids and Carbon Dioxide with the Group Contribution Equation of State Investigation of the Slide of the Single Layer of the 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal: Sliding Potential and Orientation Ultrafast Optical Pump-Probe Studies of the Cytochrome b6f Complex in Solution and Crystalline States Vapor Pressure and Sublimation Rate of Molecular Crystals: Role of Internal Degrees of Freedom Adsorption-Induced Conformational Changes of Antifreeze Glycoproteins at the Ice/Water Interface Ligand-to-Metal Charge-Transfer Dynamics in a Blue Copper Protein Plastocyanin: A Molecular Dynamics Study Physicochemical Studies of Octadecyltrimethylammonium Bromide: A Critical Assessment of Its Solution Behavior with Reference to Formation of Micelle, and Microemulsion with n-Butanol and n-Heptane Ultrafast Energy Transfer in Water-AOT Reverse Micelles Study on Nonlinear Spectroscopy of Tetraphenylporphyrin and Dithiaporphyrin Diacids Preparation and Morphology of Pyramidal MFI Single-Crystal Segments Thermally Induced Fluid Reversed Hexagonal (HII) Mesophase Effect of Pressure on Transport Properties of the Ionic Liquid 1-Butyl-3-methylimidazolium Hexafluorophosphate Molecular Mechanism for Lipid Flip-Flops Entropic and Enthalpic Contributions to the Chair-Boat Conformational Transformation in Dextran under Single Molecule Stretching Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker New Method for the Spin Quantitation of [4Fe-4S]+ Clusters with S = 3/2. Application to the FS0 Center of the NarGHI Nitrate Reductase from Escherichia coli Thermodynamic Studies of Drug-α-Cyclodextrin Interactions in Water at 298.15 K: Promazine Hydrochloride/Chlorpromazine Hydrochloride + α-Cyclodextrin + H2O Systems Tight-Binding "Dihedral Orbitals" Approach to the Degree of Folding of Macromolecular Chains Ultrafast Proton Transfer of Pyranine in a Supramolecular Assembly: PEO-PPO-PEO Triblock Copolymer and CTAC Heterogeneous Solute Dynamics in Room Temperature Ionic Liquids Membrane-Forming Properties of Gemini Lipids Possessing Aromatic Backbone between the Hydrocarbon Chains and the Cationic Headgroup Intermolecular Forces and the Glass Transition Effect of the Air-Water Interface on the Stability of β-Lactoglobulin A Classical Point Charge Model Study of System Size Dependence of Oxidation and Reorganization Free Energies in Aqueous Solution Hydrides in Liquid Chloroaluminates Solvation of p-Coumaric Acid in Water Thermodynamic Behavior of Short Oligonucleotides in Microarray Hybridizations Can Be Described Using Gibbs Free Energy in a Nearest-Neighbor Model Low-Frequency Vibrational Spectrum of Water in the Hydration Layer of a Protein: A Molecular Dynamics Simulation Study Kinetic Analysis of Sequential Multistep Reactions Ion Conduction and Polymer Dynamics of Poly(2-vinylpyridine)-Lithium Perchlorate Mixtures Single-Molecule Force Spectroscopy Study of Interaction between Transforming Growth Factor β1 and Its Receptor in Living Cells Supramolecular Architectures of Streptavidin on Biotinylated Self-Assembled Monolayers. Tracking Biomolecular Reorganization after Bioconjugation Photoinduced Intramolecular Charge Transfer in Push-Pull Polyenes: Effects of Solvation, Electron-Donor Group, and Polyenic Chain Length Transport of Loaded and Unloaded Microcarriers in a Colloidal Magnetic Shift Register Molecular Conformations in a Phospholipid Bilayer Extracted from Dipolar Couplings: A Computer Simulation Study X-ray Absorption Microscopy of Bacterial Surface Protein Layers: X-ray Damage An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport A Novel Approach to Solvation Time Scale in Nonpolar Solvents via Instability of Solvent Density Modes Stochastic Actions for Diffusive Dynamics: Reweighting, Sampling, and Minimization Controlling the Charge and Organization of Anionic Lipid Bilayers: Effect of Monovalent and Divalent Ions Quantifying the Diffusion of a Fluid through Membranes by Double Phase Encoded Remote Detection Magnetic Resonance Imaging Effects of Zinc Binding on the Conformational Distribution of the Amyloid-β Peptide Based on Molecular Dynamics Simulations An Improved 15N Relaxation Dispersion Experiment for the Measurement of Millisecond Time-Scale Dynamics in Proteins Permselectivity and Conductivity of Membranes Based on Sulfonated Naphthalenic Copolyimides Multicompartment Micelles from Star and Linear Triblock Copolymer Blends Characterization of Specific Protein Association by 15N CPMG Relaxation Dispersion NMR: The GB1A34F Monomer-Dimer Equilibrium Glucose Solvation by the Ionic Liquid 1,3-Dimethylimidazolium Chloride: A Simulation Study The Role of an Asymmetric Nitride Cluster on a Fullerene Cage: The Non-IPR Endohedral DySc2N@C76 How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media Symmetric Double Proton Tunneling in Formic Acid Dimer: A Diabatic Basis Approach Effect of the Barometric Phase Transition of a DMPA Bilayer on the Lipid/Water Interface. An Atomistic Description by Molecular Dynamics Simulation Peptide Conformations for a Microarray Surface-Tethered Epitope of the Tumor Suppressor p53 Effects of Atmospherically Important Solvated Ions on Organic Acid Adsorption at the Surface of Aqueous Solutions Investigation of the Protonation State of Novel Cationic Lipids Designed for Gene Transfection QM/MM Study of the Active Species of the Human Cytochrome P450 3A4, and the Influence Thereof of the Multiple Substrate Binding Interaction of a Peptide from the Pre-transmembrane Domain of the Severe Acute Respiratory Syndrome Coronavirus Spike Protein with Phospholipid Membranes The Amplitude Reduction Factor and the Cumulant Expansion Method: Crucial Factors in the Structural Analysis of Alkoxide Precursors in Solution Influence of Glycosidic Linkage Neighbors on Disaccharide Conformation in Vacuum Evaluation of Configurational Entropy Methods from Peptide Folding-Unfolding Simulation How Anesthetics, Neurotransmitters, and Antibiotics Influence the Relaxation Processes in Lipid Membranes Cavitation Free Energy for Organic Molecules Having Various Sizes and Shapes Criteria for Determining the Hydrogen-Bond Structures of a Tyrosine Side Chain by Fourier Transform Infrared Spectroscopy: Density Functional Theory Analyses of Model Hydrogen-Bonded Complexes of p-Cresol Modification of the Thermal Unfolding Pathways of Myoglobin upon Drug Interaction in Different Aqueous Media Dependence of Positive Binding Energies on Side Chains-A Theoretical Prediction on the Origin of Regular Ordering for the Amino Acid Residues in the Selectivity Filter Interfacial Fluctuations of Block Copolymers: A Coarse-Grain Molecular Dynamics Simulation Study Conformational Analysis of L-Prolines in Water Effects of pH in Rapid-Equilibrium Enzyme Kinetics Resonance Enhancement of Two-Photon Absorption in Fluorescent Proteins Comparison of Approximate Quantum Simulation Methods Applied to Normal Liquid Helium at 4 K Coarse-graining the Self-assembly of β-helical Protein Building Blocks Predictions of Novel Two-Photon Absorption Bands in Fluorescent Proteins Multistep Crystal Nucleation: A Kinetic Study Based on Colloidal Crystallization Image Charges and Dispersion Forces in Electric Double Layers: The Dependence of Wall-Wall Interactions on Salt Concentration and Surface Charge Density Role of the Intracellular Cavity in Potassium Channel Conductivity Pressure-Driven Phase Transitions in NaBH4: Theory and Experiments Nanostructures and Surface Dewettability of Epoxy Thermosets Containing Hepta(3,3,3-trifluoropropyl) Polyhedral Oligomeric Silsesquioxane-Capped Poly(ethylene Oxide) Relative Hydrophobicity/Hydrophilicity of Fructose, Glucose, Sucrose, and Trehalose as Probed by 1-Propanol: A Differential Approach in Solution Thermodynamics Spinodal Phase Separation of Unstable Solid-State Binary n-Alkane Mixtures Vanadium-Benzimidazole-Modified sDNA: A One-Dimensional Half-Metallic Ferromagnet Ab Initio Optical Absorption Spectra of Size-Expanded xDNA Base Assemblies Single-Molecule Force Spectroscopy Study of Interaction between Transforming Growth Factor 1 and Its Receptor in Living Cells Supramolecular Architectures of Streptavidin on Biotinylated Self-Assembled Monolayers. Tracking Biomolecular Reorganization after Bioconjugation Photoinduced Intramolecular Charge Transfer in Push-Pull Polyenes: Effects of Solvation, Electron-Donor Group, and Polyenic Chain Length Transport of Loaded and Unloaded Microcarriers in a Colloidal Magnetic Shift Register Molecular Conformations in a Phospholipid Bilayer Extracted from Dipolar Couplings: A Computer Simulation Study X-ray Absorption Microscopy of Bacterial Surface Protein Layers: X-ray Damage An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport A Novel Approach to Solvation Time Scale in Nonpolar Solvents via Instability of Solvent Density Modes Stochastic Actions for Diffusive Dynamics: Reweighting, Sampling, and Minimization Controlling the Charge and Organization of Anionic Lipid Bilayers: Effect of Monovalent and Divalent Ions Quantifying the Diffusion of a Fluid through Membranes by Double Phase Encoded Remote Detection Magnetic Resonance Imaging Effects of Zinc Binding on the Conformational Distribution of the Amyloid- Peptide Based on Molecular Dynamics Simulations Permselectivity and Conductivity of Membranes Based on Sulfonated Naphthalenic Copolyimides An Improved ¹⁵N Relaxation Dispersion Experiment for the Measurement of Millisecond Time-Scale Dynamics in Proteins Multicompartment Micelles from Star and Linear Triblock Copolymer Blends Characterization of Specific Protein Association by ¹⁵N CPMG Relaxation Dispersion NMR: The GB1^A34F Monomer-Dimer Equilibrium Glucose Solvation by the Ionic Liquid 1,3-Dimethylimidazolium Chloride: A Simulation Study The Role of an Asymmetric Nitride Cluster on a Fullerene Cage: The Non-IPR Endohedral DySc₂N@C₇₆ How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media Symmetric Double Proton Tunneling in Formic Acid Dimer: A Diabatic Basis Approach Effect of the Barometric Phase Transition of a DMPA Bilayer on the Lipid/Water Interface. An Atomistic Description by Molecular Dynamics Simulation Peptide Conformations for a Microarray Surface-Tethered Epitope of the Tumor Suppressor p53 Effects of Atmospherically Important Solvated Ions on Organic Acid Adsorption at the Surface of Aqueous Solutions QM/MM Study of the Active Species of the Human Cytochrome P450 3A4, and the Influence Thereof of the Multiple Substrate Binding Investigation of the Protonation State of Novel Cationic Lipids Designed for Gene Transfection Interaction of a Peptide from the Pre-transmembrane Domain of the Severe Acute Respiratory Syndrome Coronavirus Spike Protein with Phospholipid Membranes Influence of Glycosidic Linkage Neighbors on Disaccharide Conformation in Vacuum Concentration-Dependent Dual Behavior of Hydrophilic Ionic Liquid in Changing Properties of Aqueous Sodium Dodecyl Sulfate Thermal Conductivity of Methane Hydrate from Experiment and Molecular Simulation Calorimetric Study and Modeling of Molecular Mobility in Amorphous Organic Pharmaceutical Compounds Using a Modified Adam-Gibbs Approach Temperature-Dependent Aggregation and Disaggregation of Poly(ethylene oxide)-Poly(propylene oxide)-Poly(ethylene oxide) Block Copolymer in Aqueous Solution Diffusion and Sorption of Methanol and Water in Nafion Using Time-Resolved Fourier Transform Infrared-Attenuated Total Reflectance Spectroscopy Determination of the Heat of Hydride Formation/Decomposition by High-Pressure Differential Scanning Calorimetry (HP-DSC) Plasticized Single-Ion Polymer Conductors: Conductivity, Local and Segmental Dynamics, and Interaction Parameters Conformational Reorganization and Solvation Dynamics of Dendritic Oligothiophenes Inverse Temperature Dependence of Strain Hardening in Ultrahigh Molecular Weight Polyethylene: Role of Lamellar Coupling and Entanglement Density Electrochemistry in Deep Eutectic Solvents Emulsion Stabilization and Inversion Using a pH- and Temperature-Sensitive Amphiphilic Copolymer High-Pressure -Al(OH)₃ and -AlOOH Phases and Isostructural Hydroxides/Oxyhydroxides: New Structural Insights Oxygen Effects on the EPR Signals from Wood Charcoals: Experimental Results and the Development of a Model How Solvent Controls Electronic Energy Transfer and Light Harvesting: Toward a Quantum-Mechanical Description of Reaction Field and Screening Effects Orientational Order and Rotational Relaxation in the Plastic Crystal Phase of Tetrahedral Molecules A Direct Comparison of Protein Structure in the Gas and Solution Phase: the Trp-cage Vapor-Liquid Equilibrium of Ethanol by Molecular Dynamics Simulation and Voronoi Tessellation Diffusion and Residence Time of Hydrogen Peroxide and Water in Crowded Protein Environments Size Effect on Competition of Two Diffusion Mechanisms for Drug Molecules in Amorphous Polymers Relaxation Times of an Electrolytic Cell Subject to an External Electric Field: Role of Ambipolar and Free Diffusion Phenomena Structure and Properties of an Exceptional Low Molecular Weight Hydrogelator Calixarenes in a Membrane Environment: A Monolayer Study on the Miscibility of Three p-tert-Butylcalix[4]arene -Lactam Derivatives with 1,2-Dimyristoyl-sn< Anomalously Slow Solvent Structural Relaxation Accompanying High-Energy Rotational Relaxation Mechanism of Direct Conversion between C8 Adducts and N7 Adducts in Carcinogenic Reactions of Arylnitrenium Ions with Purine Nucleosides: A Theoretical Study Pigment-Pigment and Pigment-Protein Interactions in Recombinant Water-Soluble Chlorophyll Proteins (WSCP) from Cauliflower Wax Inhibition by Comb-like Polymers: Support of the Incorporation-Perturbation Mechanism from Molecular Dynamics Simulations Molecular Motion of a Nickel-bis(dithiolato) Complex in Solution Growth Dynamics of a Liquid Crystal at the Three- to Two-Dimensional Crossover in a Hele-Shaw Cell Roles of Amorphous Calcium Phosphate and Biological Additives in the Assembly of Hydroxyapatite Nanoparticles Modulation of Fibrillogenesis of Amyloid (1-40) Peptide with Cationic Gemini Surfactant Ion Transport through Chemically Induced Pores in Protein-Free Phospholipid Membranes Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations A Singlet-RISM Theory for Solid/Liquid Interfaces Part I: Uncharged Walls Influence of Solvent on the Energetics of Hole Transfer in DNA Phase Behavior of Cetyltrimethylammonium Surfactants with Oligo Carboxylate Counterions Mixed with Water and Decanol: Attraction between Charged Planes or Spheres with Oligomeric Counterions Molecular Mechanism for Lipid Flip-Flops Effect of Pressure on Transport Properties of the Ionic Liquid 1-Butyl-3-methylimidazolium Hexafluorophosphate Thermally Induced Fluid Reversed Hexagonal (H_II) Mesophase Thermodynamic Studies of Drug--Cyclodextrin Interactions in Water at 298.15 K: Promazine Hydrochloride/Chlorpromazine Hydrochloride + New Method for the Spin Quantitation of [4Fe-4S]⁺ Clusters with S = ³/₂. Application to the FS0 Center of the NarGHI Nitrate Reductase from Escherichia coli Ultrafast Proton Transfer of Pyranine in a Supramolecular Assembly: PEO-PPO-PEO Triblock Copolymer and CTAC Heterogeneous Solute Dynamics in Room Temperature Ionic Liquids Membrane-Forming Properties of Gemini Lipids Possessing Aromatic Backbone between the Hydrocarbon Chains and the Cationic Headgroup Intermolecular Forces and the Glass Transition A Classical Point Charge Model Study of System Size Dependence of Oxidation and Reorganization Free Energies in Aqueous Solution Thermodynamic Behavior of Short Oligonucleotides in Microarray Hybridizations Can Be Described Using Gibbs Free Energy in a Nearest-Neighbor Model Solvation of p-Coumaric Acid in Water Hydrides in Liquid Chloroaluminates Effect of the Air-Water Interface on the Stability of -Lactoglobulin Low-Frequency Vibrational Spectrum of Water in the Hydration Layer of a Protein: A Molecular Dynamics Simulation Study Ion Conduction and Polymer Dynamics of Poly(2-vinylpyridine)-Lithium Perchlorate Mixtures Kinetic Analysis of Sequential Multistep Reactions Vibrational Spectroscopy of Perfluorocarboxylic Acids from the Infrared to the Visible Regions Nonadiabatic Proton/Deuteron Transfer within the Benzophenone-Triethylamine Triplet Contact Radical Ion Pair: Exploration of the Influence of Structure upon Reaction Transition-State Theory Rate Calculations with a Recrossing-Free Moving Dividing Surface Structure, Energetics, and Electronic Coupling in the (TCNE2)-• Encounter Complex in Solution: A Polarizable Continuum Study Theory of Non-Markovian Rate Processes Substituent Effects on the Vibronic Coupling for the Phenoxyl/Phenol Self-Exchange Reaction Three-Dimensional Nanofabrication with Elastomeric Phase Masks Polysaccharide Charge Density Regulating Protein Adsorption to Air/Water Interfaces by Protein/Polysaccharide Complex Formation Lithium Ion Solvation in Room-Temperature Ionic Liquids Involving Bis(trifluoromethanesulfonyl) Imide Anion Studied by Raman Spectroscopy and DFT Calculations Nanosecond Field Alignment of Head Group and Water Dipoles in Electroporating Phospholipid Bilayers Accurate and Efficient Corrections for Missing Dispersion Interactions in Molecular Simulations Voltammetric Studies of Diffusional and Migrational Transport of Ferrocene Derivative of Tripeptide Glutathione Parametrization of an Empirical Correction Term to Density Functional Theory for an Accurate Description of π-Stacking Interactions in Nucleic Acids Anomalous Diffusion of Particles with Inertia in External Potentials Atomistic Simulation of Nafion Membrane. 2. Dynamics of Water Molecules and Hydronium Ions Curvature Driven Transport of Mouse Macrophages in a Pulsating Magnetic Garnet Film Ratchet On the Determination of Partial Molar Polarizations and Dipole Moments of Solutes from Multicomponent Solutions Alone: Experimental and Model Development Using Deutero-Labeled Organic Compounds Quantifying the Intrinsic Effects of Two Point Mutation Models of Pro-Pro-Pro Triamino Acid Diamide. A First-Principle Computational Study LCST and UCST Behavior of Poly(N-isopropylacrylamide) in DMSO/Water Mixed Solvents Studied by IR and Micro-Raman Spectroscopy Dielectric Dispersion Interpretation of Single Enzyme Dynamic Disorder, Spectral Diffusion, and Radiative Fluorescence Lifetime Mutual Solubilities of Water and Hydrophobic Ionic Liquids Direct Comparisons of Experimental and Calculated Neutron Structure Factors of Pure Solvents as a Method for Force Field Validation Structure Formation of Hydrophobically End-Capped Poly(ethylene oxide) in the Solid State Evaporation of Femtoliter Sessile Droplets Monitored with Nanomechanical Mass Sensors Temperature-Sensitive Aqueous Surfactant Two-Phase System Formation in Cationic-Anionic Surfactant Systems A New Pyrene-Based Fluorescent Probe for the Determination of Critical Micelle Concentrations Direct Visual Evidence for Quinoidal Charge Delocalization in Poly-p-phenylene Cation Radical Observation of Kinetic and Structural Scalings during Slow Coalescence of Nanobubbles in an Aqueous Solution Probing Paeonol-Pluronic Polymer Interactions by 1H NMR Spectroscopy Theoretical Study of Ibuprofen Phototoxicity Thermal Degradation in a Trimodal Poly(dimethylsiloxane) Network Studied by 1H Multiple Quantum NMR Structure and Electronic Spectra of DNA Mini-hairpins with Gn:Cn Stems Ion Chemistry of 1H-1,2,3-Triazole Waterlike Structural and Excess Entropy Anomalies in Liquid Beryllium Fluoride Concentration-Dependent Dual Behavior of Hydrophilic Ionic Liquid in Changing Properties of Aqueous Sodium Dodecyl Sulfate Thermal Conductivity of Methane Hydrate from Experiment and Molecular Simulation Calorimetric Study and Modeling of Molecular Mobility in Amorphous Organic Pharmaceutical Compounds Using a Modified Adam-Gibbs Approach Inverse Temperature Dependence of Strain Hardening in Ultrahigh Molecular Weight Polyethylene: Role of Lamellar Coupling and Entanglement Density Determination of the Heat of Hydride Formation/Decomposition by High-Pressure Differential Scanning Calorimetry (HP-DSC) Conformational Reorganization and Solvation Dynamics of Dendritic Oligothiophenes Emulsion Stabilization and Inversion Using a pH- and Temperature-Sensitive Amphiphilic Copolymer Diffusion and Sorption of Methanol and Water in Nafion Using Time-Resolved Fourier Transform Infrared-Attenuated Total Reflectance Spectroscopy Plasticized Single-Ion Polymer Conductors: Conductivity, Local and Segmental Dynamics, and Interaction Parameters Electrochemistry in Deep Eutectic Solvents Temperature-Dependent Aggregation and Disaggregation of Poly(ethylene oxide)-Poly(propylene oxide)-Poly(ethylene oxide) Block Copolymer in Aqueous Solution High-Pressure δ-Al(OH)3 and δ-AlOOH Phases and Isostructural Hydroxides/Oxyhydroxides: New Structural Insights from High-Resolution 1H and 27Al NMR Oxygen Effects on the EPR Signals from Wood Charcoals: Experimental Results and the Development of a Model How Solvent Controls Electronic Energy Transfer and Light Harvesting: Toward a Quantum-Mechanical Description of Reaction Field and Screening Effects Diffusion and Residence Time of Hydrogen Peroxide and Water in Crowded Protein Environments Vapor-Liquid Equilibrium of Ethanol by Molecular Dynamics Simulation and Voronoi Tessellation A Direct Comparison of Protein Structure in the Gas and Solution Phase: the Trp-cage Structure and Properties of an Exceptional Low Molecular Weight Hydrogelator Orientational Order and Rotational Relaxation in the Plastic Crystal Phase of Tetrahedral Molecules Size Effect on Competition of Two Diffusion Mechanisms for Drug Molecules in Amorphous Polymers Relaxation Times of an Electrolytic Cell Subject to an External Electric Field: Role of Ambipolar and Free Diffusion Phenomena Calixarenes in a Membrane Environment: A Monolayer Study on the Miscibility of Three p-tert-Butylcalix[4]arene β-Lactam Derivatives with 1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine Mechanism of Direct Conversion between C8 Adducts and N7 Adducts in Carcinogenic Reactions of Arylnitrenium Ions with Purine Nucleosides: A Theoretical Study Anomalously Slow Solvent Structural Relaxation Accompanying High-Energy Rotational Relaxation Wax Inhibition by Comb-like Polymers: Support of the Incorporation-Perturbation Mechanism from Molecular Dynamics Simulations Pigment-Pigment and Pigment-Protein Interactions in Recombinant Water-Soluble Chlorophyll Proteins (WSCP) from Cauliflower Growth Dynamics of a Liquid Crystal at the Three- to Two-Dimensional Crossover in a Hele-Shaw Cell Molecular Motion of a Nickel-bis(dithiolato) Complex in Solution Roles of Amorphous Calcium Phosphate and Biological Additives in the Assembly of Hydroxyapatite Nanoparticles Dielectric Dispersion Interpretation of Single Enzyme Dynamic Disorder, Spectral Diffusion, and Radiative Fluorescence Lifetime Evaporation of Femtoliter Sessile Droplets Monitored with Nanomechanical Mass Sensors Mutual Solubilities of Water and Hydrophobic Ionic Liquids Direct Comparisons of Experimental and Calculated Neutron Structure Factors of Pure Solvents as a Method for Force Field Validation Structure Formation of Hydrophobically End-Capped Poly(ethylene oxide) in the Solid State Temperature-Sensitive Aqueous Surfactant Two-Phase System Formation in Cationic-Anionic Surfactant Systems A New Pyrene-Based Fluorescent Probe for the Determination of Critical Micelle Concentrations Observation of Kinetic and Structural Scalings during Slow Coalescence of Nanobubbles in an Aqueous Solution Probing Paeonol-Pluronic Polymer Interactions by ¹H NMR Spectroscopy Theoretical Study of Ibuprofen Phototoxicity Direct Visual Evidence for Quinoidal Charge Delocalization in Poly-p-phenylene Cation Radical Thermal Degradation in a Trimodal Poly(dimethylsiloxane) Network Studied by ¹H Multiple Quantum NMR Structure and Electronic Spectra of DNA Mini-hairpins with G_n:C_n Stems Ion Chemistry of 1H-1,2,3-Triazole Waterlike Structural and Excess Entropy Anomalies in Liquid Beryllium Fluoride Transition-State Theory Rate Calculations with a Recrossing-Free Moving Dividing Surface Structure, Energetics, and Electronic Coupling in the (TCNE₂)^- Encounter Complex in Solution: A Polarizable Continuum Study Theory of Non-Markovian Rate Processes Substituent Effects on the Vibronic Coupling for the Phenoxyl/Phenol Self-Exchange Reaction Revealing the Influence of the Strength of Coulomb Interactions on the Viscosity and Interfacial Tension of Ionic Liquid Cosolvent Mixtures New Insights in Cyclodextrin: Surfactant Mixed Systems from the Use of Neutral and Anionic Cyclodextrin Derivatives Two-Photon Absorption Cross Section Determination for Fluorene Derivatives: Analysis of the Methodology and Elucidation of the Origin of the Absorption Processes Comment on "Ultrafast Dynamics of Myoglobin without the Distal Histidine: Stimulated Vibrational Echo Experiments and Molecular Dynamics Simulations"^1, Time-Resolved Resonance Raman Investigation of the 2-Fluorenylnitrenium Ion Reactions with C8 Guanosine Derivatives Novel Class of Aeschynite Structure LaNbTiO₆-Based Orange-Red Phosphors via a Modified Combustion Approach Microwave Synthesis of Zeolites. 2. Effect of Vessel Size, Precursor Volume, and Irradiation Method Interaction of Oleic Acid with Dipalmitoylphosphatidylcholine (DPPC) Bilayers Simulated by Molecular Dynamics Mechanisms of Electron Transfer in Two Decaheme Cytochromes from a Metal-Reducing Bacterium Anion Conformation of Low-Viscosity Room-Temperature Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(fluorosulfonyl) Imide Relative Antioxidant Efficiency of a Large Series of Carotenoids in Terms of One Electron Transfer Reactions. Chemical and Photoluminescence Properties of Purified Poly(2-methoxyaniline-5-sulfonic acid) and Oligomer Cyclodextrin-Based Self-Assembled Nanotubes at the Water/Air Interface Charge-Sensitive Vibrations in p-Chloranil: The Strange Case of the C=C Antisymmetric Stretching Contribution of Intramolecular C=O···H-N Hydrogen Bonding to the Solvent-Induced Reentrant Phase Separation of Poly(N-isopropylacrylamide) Effect of a Low-Dielectric Interior on DNA Electrostatic Response to Twisting and Bending Three-Dimensional Nanofabrication with Elastomeric Phase Masks Molecular Dynamics Simulations of Bilayers Containing Mixtures of Sphingomyelin with Cholesterol and Phosphatidylcholine with Cholesterol An Improved Picture of Methyl Dynamics in Proteins from Slowly Relaxing Local Structure Analysis of ²H Spin Relaxation Molecular Packing in Amorphous Carbohydrate Matrixes Time Fluctuations and Imaging in the SERS Spectra of Fungal Hypha Grown on Nanostructured Substrates Nanoconfinement Revealed in Degradation and Relaxation Studies of Two Structurally Different Polystyrene-Clay Systems Femtosecond Solvation Dynamics in a Neat Ionic Liquid and Ionic Liquid Microemulsion: Excitation Wavelength Dependence Amphiphilic Azobenzenesulfonic Acid Anionic Surfactant for Water-Soluble, Ordered, and Luminescent Polypyrrole Nanospheres Nucleation and Growth in the Collapsed Langmuir Monolayers from Semifluorinated Alkanes Molecular Dynamics Simulation of Amorphous SiO₂ Nanoparticles Optical and Dynamic Properties of Water-Soluble Highly Luminescent CdTe Quantum Dots Facile Synthesis of Hollow Polymer Microspheres with Movable Cores with the Aid of Hydrogen-Bonding Interaction First Determination of Volume Changes and Enthalpies of the High-Pressure Decomposition Reaction of the Structure H Methane Hydrate to the Cubic Structure I Methane Hydrate and Fluid Methane Nanosecond Field Alignment of Head Group and Water Dipoles in Electroporating Phospholipid Bilayers Lithium Ion Solvation in Room-Temperature Ionic Liquids Involving Bis(trifluoromethanesulfonyl) Imide Anion Studied by Raman Spectroscopy and DFT Calculations Accurate and Efficient Corrections for Missing Dispersion Interactions in Molecular Simulations Polysaccharide Charge Density Regulating Protein Adsorption to Air/Water Interfaces by Protein/Polysaccharide Complex Formation Voltammetric Studies of Diffusional and Migrational Transport of Ferrocene Derivative of Tripeptide Glutathione Effect of Fluid-Solid Interactions on Symmetry Breaking in Closed Nanoslits Parametrization of an Empirical Correction Term to Density Functional Theory for an Accurate Description of -Stacking Interactions in Nucleic Acids On the Determination of Partial Molar Polarizations and Dipole Moments of Solutes from Multicomponent Solutions Alone: Experimental and Model Development Using Deutero-Labeled Organic Compounds Atomistic Simulation of Nafion Membrane. 2. Dynamics of Water Molecules and Hydronium Ions Curvature Driven Transport of Mouse Macrophages in a Pulsating Magnetic Garnet Film Ratchet Quantifying the Intrinsic Effects of Two Point Mutation Models of Pro-Pro-Pro Triamino Acid Diamide. A First-Principle Computational Study Anomalous Diffusion of Particles with Inertia in External Potentials LCST and UCST Behavior of Poly(N-isopropylacrylamide) in DMSO/Water Mixed Solvents Studied by IR and Micro-Raman Spectroscopy Revisiting the Carboxylic Acid Dimers in Aqueous Solution: Interplay of Hydrogen Bonding, Hydrophobic Interactions, and Entropy Hydration Structures of Bromides on Cationic Micelles Interference of Ascorbic Acid in the Sensitive Detection of Dopamine by a Nonoxidative Sensing Approach Ca²⁺ Selectivity of the Sarcoplasmic Reticulum Ca²⁺-ATPase at the Enzyme-Water Interface and in the Ca²⁺ Entrance Channel Kinetic Coupled with UV Spectral Evidence for Near-Irreversible Nonionic Micellar Binding of N-Benzylphthalimide under the Typical Reaction Conditions: An Observation Against a Major Assumption of the Pseudophase Micellar Model Synthesis of Lanthanum-Doped MCM-48 Molecular Sieves and Its Catalytic Performance for the Oxidation of Styrene Imidazolium-Based Ionic Liquids Formed with Dicyanamide Anion: Influence of Cationic Structure on Ionic Conductivity Hydration and Dynamic Behavior of Cyclodextrins in Aqueous Solution Preferential Hydroxylation over Epoxidation Catalysis by a Horseradish Peroxidase Mutant: A Cytochrome P450 Mimic Dynamic Control of Protein Folding Pathway with a Polymer of Tunable Hydrophobicity Solid-State ¹³C NMR Studies on Organic-Inorganic Hybrid Zeolites Calcium Borohydride for Hydrogen Storage: Catalysis and Reversibility Theoretical and Experimental Studies of Enflurane. Infrared Spectra in Solution, in Low-Temperature Argon Matrix and Blue Shifts Resulting from Dimerization Spectrophotometric and Calorimetric Titration Studies on Molecular Recognition of Camphor and Borneol by Nucleobase-Modified -Cyclodextrins Effects of Polar Group Saturation on Physical Gelation of Amphiphilic Polymer Solutions Molecular Orientation of Membrane-Anchored Mucin Glycoprotein Mimics Molecular Dynamics Study of the Solvation of Calcium Carbonate in Water NMR Provides Checklist of Generic Properties for Atomic-Scale Models of Periodic Mesoporous Silicas Roles of Conformational and Configurational Defects on the Physical Aging of Amorphous Poly(lactic acid) An Electrochemical Gate Based on a Stimuli-Responsive Membrane Associated with an Electrode Surface Determination of the Parameters Controlling Swelling of Chemically Cross-Linked pH-Sensitive Poly(N-vinylimidazole) Hydrogels Oil-Induced Anomalous Thermoresponsive Viscoelasticity in Fluorinated Surfactant Systems Aggregation of POSS Monomers in Liquid Hexane: A Molecular-Simulation Study Chromophore Localization in Conjugated Polymers: Molecular Dynamics Simulation Raman Observation of the Interactions between NH₄⁺, SO₄^2-, and H₂O in Supersaturated (NH₄)₂SO₄ Droplets Implicit Nonpolar Solvent Models Modified Calix[4]pyrrole Receptor: Solution Thermodynamics of Anion Complexation and a Prelimenary Account on the Phosphate Extraction Ability of its Oligomer Rotation and Diffusion of H₂ in Hydrogen-Ice Clathrate by ¹H NMR Effect of Ionic Surfactants on the Hydration Behavior of Triblock Copolymer Micelles: A Solvation Dynamics Study of Coumarin 153 Reversible Redox Processes of Poly(anilines) in Layered Semiconductor Niobate Films under Alternate UV-Vis Light Illumination Probing the Micellization Kinetics of Pyrene End-Labeled Diblock Copolymer via a Combination of Stopped-Flow Light-Scattering and Fluorescence Techniques Direct Conjugation of Semiconductor Nanocrystals to a Globular Protein to Study Protein-Folding Intermediates Polymorph Selection during the Crystallization of Softly Repulsive Spheres: The Inverse Power Law Potential Triplet-Polaron Quenching in Conjugated Polymers Coexistence of Homochiral and Heterochiral Adenine Domains at the Liquid/Solid Interface Symmetry Numbers and Statistical Factors in Self-Assembly and Multivalency -Dimer of an Aniline Dimer: An ESR-UV-Vis Spectroelectrochemical Study Hamiltonian and Distance Replica Exchange Method Studies of Met-Enkephalin Direct Counting of Submicrometer-Sized Photosynthetic Apparatus Dispersed in Medium at Cryogenic Temperature by Confocal Laser Fluorescence Microscopy: Estimation of the Number of Bacteriochlorophyll c in Single Light-Harvesting Antenna Complexes C On the Atomistic Mechanisms of Alkane (Methane-Pentane) Separation by Distillation: A Molecular Dynamics Study Small Angle Neutron Scattering Study of Polyelectrolyte Conformation Incorporated into Hybrid Threadlike Micelles under Strong Shear Flows Vibrational Analysis of Amino Acids and Short Peptides in Hydrated Media. II. Role of KLLL Repeats To Induce Helical Conformations in Minimalist LK-Peptides Correction to "Solvation and Polarization of the N-Methyl Amine Molecule in Aqueous Solution: A Combined Study of Quantum Mechanics and Integral Equation Theory in Three Dimensions" by Qishi Du and Dongqing Wei Vibrational Spectra of C₆₀·C₈H₈ and C₇₀·C₈H₈ in the Rotor-stator and Polymer Phases New Short Aliphatic Chain Ionic Liquids: Synthesis, Physical Properties, and Catalytic Activity in Aldol Condensations Electrophoresis of a Rigid Sphere in a Carreau Fluid Normal to a Large Charged Disk Rare-Earth/Inorganic/Organic Polymeric Hybrid Materials: Molecular Assembly, Regular Microstructure and Photoluminescence Ligand Migration in Nonsymbiotic Hemoglobin AHb1 from Arabidopsis thaliana Use of Microdevices To Determine the Diffusion Coefficient of Electrochemically Generated Species: Application to Binary Solvent Mixtures and Micellar Solutions Kinetics of Molecular Transport in a Nanoporous Crystal Studied by Confocal Raman Microspectrometry: Single-File Diffusion in a Densely Filled Tunnel Proton-Coupled Electron Transfer and Tyrosine D of Photosystem II Two Dominant Factors Influencing the Impact Sensitivities of Nitrobenzenes and Saturated Nitro Compounds Size and Shape of Detergent Micelles Determined by Small-Angle X-ray Scattering Reaction Paths between LiNH₂ and LiH with Effects of Nitrides Structure, Dynamics, and the Free Energy of Solute Adsorption at Liquid-Vapor Interfaces of Simple Dipolar Systems: Molecular Dynamics Results for Pure and Mixed Stockmayer Fluids Vibrational Spectroscopy of Perfluorocarboxylic Acids from the Infrared to the Visible Regions Physical Properties of Proton Conducting Membranes Based on a Protic Ionic Liquid Liquid Water Confined in Carbon Nanochannels at High Temperatures The Effect of pH on Coupled Mass Transfer and Sol-Gel Reaction in a Two-Phase System Calculated Reaction Cycle of Cytochrome c Oxidase Spin Crossover Phenomenon Accompanying Order-Disorder Phase Transition in the Ligand of [Fe^II(DAPP)(abpt)](ClO₄)₂ Compound (DAPP = Bis(3-aminopropyl)(2-pyridylmethyl)amine, abpt = 4-Amino-3,5-bis(pyridin-2-yl)-1,2,4-triazo Hydrate Film Growth on the Surface of a Gas Bubble Suspended in Water Stearic Acid Spin Labels in Lipid Bilayers: Insight through Atomistic Simulations Enantiomeric Discrimination by Double Quantum Excited Selective Refocusing (DQ-SERF) Experiment On the Trapping of Bjerrum Defects in Ice I_h: The Case of the Molecular Vacancy Investigation of the Phase Behavior of an Embedded Charge Protein Model through Molecular Simulation Supramolecular Aggregation of Regioregular Poly(4-alkyl-2,6-quinoline)s Nonadiabatic Proton/Deuteron Transfer within the Benzophenone-Triethylamine Triplet Contact Radical Ion Pair: Exploration of the Influence of Structure upon Reaction Ultrafast Excited-State Dynamics of Oxazole Yellow DNA Intercalators Sulfonated Poly(styrene-co-maleic anhydride)-Poly(ethylene glycol)-Silica Nanocomposite Polyelectrolyte Membranes for Fuel Cell Applications Single-Molecule FRET with Diffusion and Conformational Dynamics Clustering in the Absence of Attractions: Density Functional Theory and Computer Simulations First-Principles Study of the Four Polymorphs of Crystalline Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine Transient Electrokinetic Transport in a Finite Length Microchannel: Currents, Capacitance, and an Electrical Analogy Synthesis and Characterization of Poly(acrylic acid) Stabilized Cadmium Sulfide Quantum Dots Transition-State Theory Rate Calculations with a Recrossing-Free Moving Dividing Surface Structure, Energetics, and Electronic Coupling in the (TCNE₂)^- Encounter Complex in Solution: A Polarizable Continuum Study Comparison of Different Quantum Mechanical/Molecular Mechanics Boundary Treatments in the Reaction of the Hepatitis C Virus NS3 Protease with the NS5A/5B Substrate DFT Calculations on the Spin-Crossover Complex Fe(salen)(NO): A Quest for the Best Functional Theory of Non-Markovian Rate Processes Photodissociation Dynamics of Small Aromatic Molecules Studied by Multimass ion Imaging Reaction Mechanism of the Vitamin K-Dependent Glutamate Carboxylase: A Computational Study On the Structural Convergence of Biomolecular Simulations by Determination of the Effective Sample Size Cation Sublattice Disorder Induced by Swift Heavy Ions in MgAl₂O₄ and ZnAl₂O₄ Spinels: ²⁷Al Solid-State NMR Study Hydration Structures of Bromides on Cationic Micelles Ca2+ Selectivity of the Sarcoplasmic Reticulum Ca2+-ATPase at the Enzyme-Water Interface and in the Ca2+ Entrance Channel Kinetic Coupled with UV Spectral Evidence for Near-Irreversible Nonionic Micellar Binding of N-Benzylphthalimide under the Typical Reaction Conditions: An Observation Against a Major Assumption of the Pseudophase Micellar Model Imidazolium-Based Ionic Liquids Formed with Dicyanamide Anion: Influence of Cationic Structure on Ionic Conductivity Preferential Hydroxylation over Epoxidation Catalysis by a Horseradish Peroxidase Mutant: A Cytochrome P450 Mimic Dynamic Control of Protein Folding Pathway with a Polymer of Tunable Hydrophobicity Solid-State 13C NMR Studies on Organic-Inorganic Hybrid Zeolites Calcium Borohydride for Hydrogen Storage: Catalysis and Reversibility Hydration and Dynamic Behavior of Cyclodextrins in Aqueous Solution Synthesis of Lanthanum-Doped MCM-48 Molecular Sieves and Its Catalytic Performance for the Oxidation of Styrene Theoretical and Experimental Studies of Enflurane. Infrared Spectra in Solution, in Low-Temperature Argon Matrix and Blue Shifts Resulting from Dimerization Spectrophotometric and Calorimetric Titration Studies on Molecular Recognition of Camphor and Borneol by Nucleobase-Modified β-Cyclodextrins Interference of Ascorbic Acid in the Sensitive Detection of Dopamine by a Nonoxidative Sensing Approach Effects of Polar Group Saturation on Physical Gelation of Amphiphilic Polymer Solutions NMR Provides Checklist of Generic Properties for Atomic-Scale Models of Periodic Mesoporous Silicas Determination of the Parameters Controlling Swelling of Chemically Cross-Linked pH-Sensitive Poly(N-vinylimidazole) Hydrogels Roles of Conformational and Configurational Defects on the Physical Aging of Amorphous Poly(lactic acid) An Electrochemical Gate Based on a Stimuli-Responsive Membrane Associated with an Electrode Surface Oil-Induced Anomalous Thermoresponsive Viscoelasticity in Fluorinated Surfactant Systems Molecular Dynamics Study of the Solvation of Calcium Carbonate in Water Molecular Orientation of Membrane-Anchored Mucin Glycoprotein Mimics Chromophore Localization in Conjugated Polymers: Molecular Dynamics Simulation Implicit Nonpolar Solvent Models π-Dimer of an Aniline Dimer: An ESR-UV-Vis Spectroelectrochemical Study Modified Calix[4]pyrrole Receptor: Solution Thermodynamics of Anion Complexation and a Prelimenary Account on the Phosphate Extraction Ability of its Oligomer Rotation and Diffusion of H2 in Hydrogen-Ice Clathrate by 1H NMR Probing the Micellization Kinetics of Pyrene End-Labeled Diblock Copolymer via a Combination of Stopped-Flow Light-Scattering and Fluorescence Techniques Triplet-Polaron Quenching in Conjugated Polymers Coexistence of Homochiral and Heterochiral Adenine Domains at the Liquid/Solid Interface Polymorph Selection during the Crystallization of Softly Repulsive Spheres: The Inverse Power Law Potential Direct Conjugation of Semiconductor Nanocrystals to a Globular Protein to Study Protein-Folding Intermediates Reversible Redox Processes of Poly(anilines) in Layered Semiconductor Niobate Films under Alternate UV-Vis Light Illumination Effect of Ionic Surfactants on the Hydration Behavior of Triblock Copolymer Micelles: A Solvation Dynamics Study of Coumarin 153 Symmetry Numbers and Statistical Factors in Self-Assembly and Multivalency Raman Observation of the Interactions between NH4+, SO42-, and H2O in Supersaturated (NH4)2SO4 Droplets Hamiltonian and Distance Replica Exchange Method Studies of Met-Enkephalin Aggregation of POSS Monomers in Liquid Hexane: A Molecular-Simulation Study Direct Counting of Submicrometer-Sized Photosynthetic Apparatus Dispersed in Medium at Cryogenic Temperature by Confocal Laser Fluorescence Microscopy: Estimation of the Number of Bacteriochlorophyll c in Single Light-Harvesting Antenna Complexes C Vibrational Analysis of Amino Acids and Short Peptides in Hydrated Media. II. Role of KLLL Repeats To Induce Helical Conformations in Minimalist LK-Peptides Vibrational Spectra of C60·C8H8 and C70·C8H8 in the Rotor-stator and Polymer Phases Correction to "Solvation and Polarization of the N-Methyl Amine Molecule in Aqueous Solution: A Combined Study of Quantum Mechanics and Integral Equation Theory in Three Dimensions" by Qishi Du and Dongqing Wei New Short Aliphatic Chain Ionic Liquids: Synthesis, Physical Properties, and Catalytic Activity in Aldol Condensations On the Atomistic Mechanisms of Alkane (Methane-Pentane) Separation by Distillation: A Molecular Dynamics Study Small Angle Neutron Scattering Study of Polyelectrolyte Conformation Incorporated into Hybrid Threadlike Micelles under Strong Shear Flows Journal of Physical Chemistry B Hydrogen-Bond Structure and Dynamics at the Interface between Water and Carboxylic Acid-Functionalized Self-Assembled Monolayers Vibrational Relaxation of Normal and Deuterated Liquid Nitromethane Determining the Partial Photoionization Cross-Sections of Ethyl Radicals Momentum and Velocity Autocorrelation Functions of a Diatomic Molecule Are Not Necessarily Proportional to Each Other NEXAFS Spectroscopy of Homopolypeptides at All Relevant Absorption Edges: Polyisoleucine, Polytyrosine, and Polyhistidine Nanoscale Energy Deposition by X-ray Absorbing Nanostructures Effect of the Solvatation Shell Exchange on the Formation of Malvidin- 3-O-Glucoside-Ellagic Acid Complexes Self-Organization Process of Ordered Structures in Linear and Star Poly(styrene)-Poly(isoprene) Block Copolymers: Gaussian Models and Mesoscopic Parameters of Polymeric Systems Tautomeric Equilibria in Phenolic A-Ring Derivatives of Prodigiosin Natural Products Existing Condition and Migration Property of Ions in Lithium Electrolytes with Ionic Liquid Solvent Molecular Dynamics Simulation of the Ionic Liquid N-Ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium Bis(trifluoromethanesulfonyl)imide Intramolecular Electron Transfer within a Covalent, Fixed-Distance Donor-Acceptor Molecule in an Ionic Liquid Conformation Orientation of Syndiotactic Polypropylene Induced by Deformation at Different Temperatures 18O/16O Isotope Effect on Miscibility of Isobutyric Acid with Water Protein Detection and Quantitation by Tetraphenylethene-Based Fluorescent Probes with Aggregation-Induced Emission Characteristics The Initial Stages of Radiation Damage in Ionic Liquids and Ionic Liquid-Based Extraction Systems Comparative Study of Urea and Betaine Solutions by Dielectric Spectroscopy: Liquid Structures of a Protein Denaturant and Stabilizer Structural Properties of Ionic Detergent Aggregates: A Large-Scale Molecular Dynamics Study of Sodium Dodecyl Sulfate Structural Conformation in a Poly(ethylene oxide) Film Determined by X-ray Emission Spectroscopy Rapid and Precise Measurements of Gas-Phase Basicity of Peptides and Proteins at Atmospheric Pressure by Electrosonic Spray Ionization-Mass Spectrometry Effects of Alcohols and Counterions on the Phase Behavior of 1-Octyl-3-methylimidazolium Chloride Aqueous Solution Subpicosecond Protein Backbone Changes Detected during the Green-Absorbing Proteorhodopsin Primary Photoreaction Revisiting the Carboxylic Acid Dimers in Aqueous Solution: Interplay of Hydrogen Bonding, Hydrophobic Interactions, and Entropy Amphiphilic Self-Assemblies Decorated by Nucleobases Interchain Impacts on Electronic Structures of Heterocyclic Oligomers and Polymers Containing Group 14, 15, and 16 Heteroatoms: Quantum Chemical Calculations in Combination with Molecular Dynamics Simulations Effects of pH and Ionic Strength on the Stability of Nanobubbles in Aqueous Solutions of α-Cyclodextrin Reorientational Dynamics and Solid-Phase Transformation of Ammonium Dicyanamide into Dicyandiamide: A 2H Solid-State NMR Study Organogels from a Vitamin C-Based Surfactant Wormlike Aggregates from a Supramolecular Coordination Polymer and a Diblock Copolymer Electrostatic Self-Assembly of Neutral and Polyelectrolyte Block Copolymers and Oppositely Charged Surfactant Surface Analysis by X-ray Photoelectron Spectroscopy of Sol-Gel Silica Modified with Covalently Bound Peptides Glassy Arrest in Colloidal Fluids with Size Polydispersity Glassiness of Thermotropic Liquid Crystals across the Isotropic-Nematic Transition A Different Diffusion Mechanism for Drug Molecules in Amorphous Polymers Effect of Protonation on the Electronic Properties of DNA Base Pairs: Applications for Molecular Electronics Fully Solvable Equilibrium Self-Assembly Process: Fine-Tuning the Clusters Size and the Connectivity in Patchy Particle Systems Effect of Double Bonds in the Formation of Sodium Dodecanoate and Sodium 10-Undecenoate Mixed Micelles in Water Are Adenine Strands Helical H-Aggregates? Anomalous Diffusion of Water in [BMIM][TFSI] Room-Temperature Ionic Liquid Hydrogen Bonds in Ionic Liquids Revisited: 35/37Cl NMR Studies of Deuterium Isotope Effects in 1-n-Butyl-3-Methylimidazolium Chloride Effects of Water Model and Simulation Box Size on Protein Diffusional Motions Green and Orange CdTe Quantum Dots as Effective pH-Sensitive Fluorescent Probes for Dual Simultaneous and Independent Detection of Viruses Effects of Humidity on the Performance of Ionic Polymer-Metal Composite Actuators: Experimental Study of the Back-Relaxation of Actuators Unique Physical Signature of DNA Curvature and Its Implications for Structure and Dynamics Photochemical Instability of Thiol-Capped CdTe Quantum Dots in Aqueous Solution and Living Cells: Process and Mechanism Kinetics and Dynamics of Dissolution/Mixing of a High-Viscosity Liquid Phase in a Low-Viscosity Solvent Phase The Excision Mechanism in Reverse Transcriptase: Pyrophosphate Leaving and Fingers Opening are Uncoupled Events with the Analogues AZT and d4T Carbohydrate Clustering in Aqueous Solutions and the Dynamics of Confined Water Activity Coefficients at Infinite Dilution Measurements for Organic Solutes and Water in the Ionic Liquid 1-Ethyl-3-methylimidazolium Trifluoroacetate Electrical Conductances of Dilute Aqueous Solutions of Sodium Penicillin G, Potassium Penicillin G, and Potassium Penicillin V in the 278.15-313.15 K Temperature Range Vibrational Energy Relaxation of Isotopically Labeled Amide I Modes in Cytochrome c: Theoretical Investigation of Vibrational Energy Relaxation Rates and Pathways Switchable Semiconductive Property of the Polyhydroxylated Metallofullerene Encapsulation of Electron Donor-Acceptor Dyads in β-Cyclodextrin Cavity: Unusual Planarization and Enhancement in Rate of Electron-Transfer Reaction Structure and UV-Vis Spectrum of C60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study Autoacetylation Induced Specific Structural Changes in Histone Acetyltransferase Domain of p300: Probed by Surface Enhanced Raman Spectroscopy Functionalized Microgel Swelling: Comparing Theory and Experiment Side-by-Side Characterization of Electron Tunneling through Monolayers of Isomeric Molecules: A Combined Experimental and Theoretical Study Surface Tensions in NaCl-Water-Air Systems from MD Simulations The Chameleon-like Nature of Zwitterionic Micelles. Control of Anion and Cation Binding in Sulfobetaine Micelles. Effects on Acid Equilibria and Rates Preparation, Photophysics, and Electrochemistry of Segmented Comonomers Consisting of Thiophene and Pyrimidine Units: New Monomers for Hybrid Copolymers Relative Ground and Excited-State pK_a Values of Phytochromobilin in the Photoactivation of Phytochrome: A Computational Study Chiral Discrimination of a Gemini-Type Surfactant with Rigid Spacer at the Air-Water Interface Thermodynamic Properties of Methane Hydrate in Quartz Powder Daunomycin Binding to Detergent Micelles: A Model System for Evaluating the Hydrophobic Contribution to Drug-DNA Interactions Detecting Phase Transitions in Phosphatidylcholine Vesicles by Raman Microscopy and Self-Modeling Curve Resolution Cation- Interactions of Bare and Coordinatively Saturated Metal Ions: Contrasting Structural and Energetic Characteristics Change in the Acid Hydrolysis Mechanism of Esters Enforced by Strongly Acid Microemulsions Violation of Distribution Symmetry in Statistical Evaluation of Absolute Enantioselective Synthesis Structure, Dynamics and Ordering in Structure I Ether Clathrate Hydrates from Single-Crystal X-ray Diffraction and ²H NMR Spectroscopy Planar or Nonplanar: What Is the Structure of Urea in Aqueous Solution? Multiscale Coarse-Graining of Monosaccharides Optimizing Experimental Parameters in Isothermal Titration Calorimetry: Variable Volume Procedures Influence of Molecular Geometry on the Adsorption Orientation for Oligophenylene-Ethynylenes on Au(111) Enhancement of Conductivity by Diameter Control of Polyimide-Based Electrospun Carbon Nanofibers Structure and Dynamics of Lysozyme Encapsulated in a Silica Sol-Gel Matrix Local Structure Refinement of Disordered Material Models: Ion Pairing and Structure in YCl₃ Aqueous Solutions Langevin Approach to Fractional Diffusion Equations Including Inertial Effects Computational and Experimental Investigations of Supramolecular Assemblies of p-Sulfonatocalix[4]arene Organized by Weak Forces Heat Capacity Contributions to the Formation of Inclusion Complexes Study on Damping Mechanism Based on the Free Volume for CIIR by PALS Higher-Order Virial Coefficients of Water Models Homogeneous Crystal Nucleation Triggered by Spinodal Decomposition in Polymer Solutions Nanoscale Energy Deposition by X-ray Absorbing Nanostructures Effect of the Solvatation Shell Exchange on the Formation of Malvidin- 3-O-Glucoside-Ellagic Acid Complexes Tautomeric Equilibria in Phenolic A-Ring Derivatives of Prodigiosin Natural Products Self-Organization Process of Ordered Structures in Linear and Star Poly(styrene)-Poly(isoprene) Block Copolymers: Gaussian Models and Mesoscopic Parameters of Polymeric Systems Existing Condition and Migration Property of Ions in Lithium Electrolytes with Ionic Liquid Solvent Photophysics of a Cationic Biological Photosensitizer in Anionic Micellar Environments: Combined Effect of Polarity and Rigidity Binding of Organic Cations to Gramicidin A Channel Studied with AutoDock and Molecular Dynamics Simulations Solvation of Transmembrane Proteins by Isotropic Membrane Mimetics: A Molecular Dynamics Study Polyoxometalate Binding to Human Serum Albumin: A Thermodynamic and Spectroscopic Approach Bulk Melting of Ice at the Limit of Superheating Glass Transition of Low-Density Amorphous Water and Related Structures Study of the Interaction of Human Defensins with Cell Membrane Models: Relationships between Structure and Biological Activity Evaluation of Surface Charge Density and Surface Potential by Electrophoretic Mobility for Solid Lipid Nanoparticles and Human Brain-Microvascular Endothelial Cells Structural Study of BSA/Poly(ethylene glycol) Lipid Conjugate Complexes Hydrodynamic Behavior of High Molar Mass Linear Polyglycidol in Dilute Aqueous Solution Investigation of Hydrate Formation in the System H₂-CH₄-H₂O at a Pressure up to 250 MPa Complexation between Sodium Dodecyl Sulfate and Amphoteric Polyurethane Nanoparticles Molecular Modeling of Oligopeptide Adsorption onto Functionalized Quartz Surfaces Model for the Water-Amorphous Silica Interface: The Undissociated Surface Soret Coefficients in Some Water-Methanol, Water-Ethanol, and Water-Isopropanol Systems Microcalorimetric Evidence of Hydrophobic Interactions between Hydrophobically Modified Cationic Polysaccharides and Surfactants of the Same Charge Nonequilibrium Molecular Dynamics Calculation of the Thermal Conductivity of Amorphous Polyamide-6,6 Momentum and Velocity Autocorrelation Functions of a Diatomic Molecule Are Not Necessarily Proportional to Each Other Investigation of the Micellization Process of Single and Gemini Surfactants from Arginine by SAXS, NMR Self-Diffusion, and Light Scattering Molecular Dynamics Simulations of p53 DNA-Binding Domain Local Structure around Chloride Ion in Anion Exchange Resin Three-Dimensional Distribution Function Theory for the Prediction of Protein-Ligand Binding Sites and Affinities: Application to the Binding of Noble Gases to Hen Egg-White Lysozyme in Aqueous Solution Formation of Hydroxyl Radicals by Collapsing Ozone Microbubbles under Strongly Acidic Conditions Degree of Supersaturation-Regulated Chiral Symmetry Breaking in One Crystal Effect of Glycyrrhizic Acid on Lappaconitine Phototransformation Quantifying the Intrinsic Effects of Two Point Mutation Models of Proline-Proline Diamino Acid Diamide: A First-Principle Computational Study Kinetics of pH Response for Copolymer Films with Dilute Carboxylate Functionality Raman Scattering Study of High-Pressure Phase Transition in Thiourea A-B Diblock Copolymer Micelles: Effects of Soluble-Block Length and Component Compatibility Homogeneous Nucleation Temperatures in Aqueous Mixed Salt Solutions Theoretical Study of Solvent Effects on the Thermodynamics of Iron(III) [Tetrakis(pentafluorophenyl)]porphyrin Chloride Dissociation Equations of State for Fluids: Empirical Temperature Dependence of the Second Virial Coefficients Comprehensive Experimental and Theoretical Study of Chemical Equilibria in the Reacting System of the tert-Amyl Methyl Ether Synthesis A Molecular Dynamics Calculations of Hole Transfer Rates in DNA Strands Terbium Luminescence Sensitized through Three-Photon Excitation in a Self-Assembled Unlinked Antenna Diffusion-Limited Unbinding of Small Peptides from PDZ Domains Vibrational-Exciton Couplings for the Amide I, II, III, and A Modes of Peptides The Strength with Which a Peptide Group Can Form a Hydrogen Bond Varies with the Internal Conformation of the Polypeptide Chain Templating Mesoporous Silica with Chiral Block Copolymers and Its Application for Enantioselective Separation Dynamics and Supramolecular Organization of the 1D Spin Transition Polymeric Chain Compound [Fe(NH₂trz)₃](NO₃)₂. Muon Spin Relaxation Responsive Polymer Gels: Double-Stranded versus Single-Stranded DNA Determining the Partial Photoionization Cross-Sections of Ethyl Radicals Simultaneous Effect of Microemulsions and Phase-Transfer Agents on Aminolysis Reactions Hydration of NaCl on Glassy, Supercooled-Liquid, and Crystalline Water Films of Novel Mesogenic Molecules at Air-Water and Air-Solid Interfaces Effect of Double Bond Position on Lipid Bilayer Properties: Insight through Atomistic Simulations Determination of Line Tension in Lipid Monolayers by Fourier Analysis of Capillary Waves Intramolecular Disulfide Bridges as a Phototrigger To Monitor the Dynamics of Small Cyclic Peptides ¹H and ¹³C Hyperfine Coupling Constants of the Tryptophanyl Cation Radical in Aqueous Solution from Microsecond Time-Resolved CIDNP Oil-Induced Aggregation of Block Copolymer in Aqueous Solution Bringing Electrons and Microarray Technology Together Thermodynamics of H in Disordered Pd-Ag Alloys from Calorimetric and Equilibrium Pressure-Composition-Temperature Measurements Role of Nonemissive Quenchers for the Green Emission in Polyfluorene Pressure-Induced Phase Transitions in LiNH₂ Retinoid Chromophores as Probes of Membrane Lipid Order Manipulating Formation and Drug-Release Behavior of New Sol-Gel Silica Matrix by Hydroxypropyl Guar Gum Rigidity and/or Flexibility of Calixarenes. Effect of the p-Sulfonatocalix[n]arenes (n = 4, 6, and 8) on the Electron Transfer Process [Ru(NH₃)₅pz]²⁺ + Co(C₂O₄)₃^3- Can Marcus Theory Be Applied to Redox Processes in Ionic Liquids? A Comparative Simulation Study of Dimethylimidazolium Liquids and Acetonitrile Ab Initio Calculation of Solid-State NMR Spectra for Different Triazine and Heptazine Based Structure Proposals of g-C₃N₄ Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds Optical Absorption of a Green Fluorescent Protein Variant: Environment Effects in a Density Functional Study Performance Evaluation of Third-Order Thermodynamic Perturbation Theory and Comparison with Existing Liquid State Theories Potential of Mean Force of Hydrophobic Association: Dependence on Solute Size Segregation and H₂ Transport Rate Control in Body-Centered Cubic PdCu Membranes Effect of Salt and Surfactant Concentration on the Structure of Polyacrylate Gel/Surfactant Complexes Gas-Phase Formation of Radical Cations of Monomers and Dimers of Guanosine by Collision-Induced Dissociation of Cu(II)-Guanosine Complexes Multiple Mechanical Relaxations in Ethylcyclohexane above the Glass Transition Temperature Radical Ion States of Platinum Acetylide Oligomers Characterizing the Structural Properties of N,N-Dimethylformamide-Based Ionic Liquid: Density-Functional Study Shock Wave-Induced Phase Transition in RDX Single Crystals Anomalous Transition in Aqueous Solutions of a Thermoresponsive Amphiphilic Diblock Copolymer Molecular Dynamic Simulations of Eicosanoic Acid and 18-Methyleicosanoic Acid Langmuir Monolayers Short-Range Structure of a GM3 Ganglioside Membrane: Comparison between Experimental WAXS and Computer Simulation Results Effect of Copolymer Architecture on the Micellization and Gelation of Aqueous Solutions of Copolymers of Ethylene Oxide and Styrene Oxide Entrapped Energy in Chiral Solutions: Quantification and Information Capacity Intramolecular Singlet and Triplet Excimers of Triply Bridged [3.3.n](3,6,9)Carbazolophanes Crystal Bridges, Tetratic Order, and Elusive Equilibria: The Role of Structure in Lubrication Films In Situ Localization and Structural Analysis of the Malaria Pigment Hemozoin Phase Behavior of Palmitic Acid/Cholesterol/Cholesterol Sulfate Mixtures and Properties of the Derived Liposomes Molecular Dynamics Studies of the Molecular Structure and Interactions of Cholesterol Superlattices and Random Domains in an Unsaturated Phosphatidylcholine Bilayer Membrane Assembly of Lipids and Proteins into Lipoprotein Particles Small Angle Scattering and Zeta Potential of Liposomes Loaded with Octa(carboranyl)porphyrazine Control of the Interchain - Interaction and Electron Density Distribution at the Surface of Conjugated Poly(3-hexylthiophene) Simultaneous Presence of Diverse Molecular Patterns in Humic Substances in Solution Direct Observation of Aminyl Radical Intermediate during Single-Crystal to Single-Crystal Photoinduced Orton Rearrangement Synthesis and Photophysical Properties of Nonbenzoid Ended Fluorophores Probing the Environment of Cu_B in Heme-Copper Oxidases Refinement of a Structural Model of a Pigment-Protein Complex by Accurate Optical Line Shape Theory and Experiments Bistability in Doped Organic Thin Film Transistors Bifunctional Nanostructure of Magnetic Core Luminescent Shell and Its Application as Solid-State Electrochemiluminescence Sensor Material Conductive Effect of Gold Nanoparticles Encapsulated Inside Polyamidoamine (PAMAM) Dendrimers on Electrochemistry of Myoglobin (Mb) in {PAMAM-Au/Mb}_n Layer-by-Layer Films Competitive Ion Complexation to Polyelectrolytes: Determination of the Stepwise Stability Constants. The Ca²⁺/H⁺/Polyacrylate System Structural Role of Fluoride in Aluminophosphate Sol-Gel Glasses: High-Resolution Double-Resonance NMR Studies Multicomponent Diffusion of Lysozyme in Aqueous Calcium Chloride. The Role of Common-Ion Effects and Protein-Salt Preferential Interactions Temperature-Induced Collapse of Alkaline Earth Cation-Polyacrylate Anion Complexes Investigating Side Chain Mediated Electroluminescence from Carbazole-Modified Polyfluorene Dynamics of Water in the Hydration Shells of C₆₀: Molecular Dynamics Simulation Using a Coarse-Grained Model Wormlike Micelles in Mixed Surfactant Systems: Effect of Cosolvents Study of the Calix[4]resorcinarene-Dopamine Interactions in Monolayers by Measurement of Pressure-Area Isotherms and Maxwell Displacement Currents Ab Initio Prediction of Tryptophan Fluorescence Quenching by Protein Electric Field Enabled Electron Transfer Molecular Dynamics Simulations of Cu(II) and the PHGGGWGQ Octapeptide Puckering Transition of Proline Residue in Water Signals in Solid-State Photochemically Induced Dynamic Nuclear Polarization Recover Faster Than Signals Obtained with the Longitudinal Relaxation Time Mean First Passage Time for the Contact between the Ends of a Chain Polymer Gas-Phase Methylation of [60]Fullerene Weibull Mixture Model for Modeling Nonisothermal Kinetics of Thermally Stimulated Solid-State Reactions: Application to Simulated and Real Kinetic Conversion Data Side-Chain Conformation of the M2 Transmembrane Peptide Proton Channel of Influenza A Virus from ¹⁹F Solid-State NMR Electric Field Effects on Absorption and Fluorescence Spectra of Trimethylsilyl- and Trimethylsilylethynyl-Substituted Compounds of Pyrene in a PMMA Film Glass Transition Line in C₆₀: A Mode-Coupling/Molecular-Dynamics Study Formation of Ferroelectric Domains Observed in Simulation of Droplets of Dipolar Particles Diversifying the Solid State and Lyotropic Phase Behavior of Nonionic Urea-Based Surfactants Energetics of Ion Transport in a Peptide Nanotube Molecular Dynamics Simulations of Polycarbonate Doped with Lemke Chromophores A Hybrid Approach for Microscopic Properties and Self-Assembly of Dendrimers between Two Hard Walls Structural Studies of NaPO₃-MoO₃ Glasses by Solid-State Nuclear Magnetic Resonance and Raman Spectroscopy Microheterogeneous Structure of 1-Octanol in Neat and Water-Saturated State Pair-Hopping Characteristic of Lithium Diffusive Motion in Li-Doped -Phase Manganese Phthalocyanine Thermodynamic Properties of Model Solids with Short-Ranged Potentials from Monte Carlo Simulations and Perturbation Theory Predicting Thermodynamic Properties with a Novel Semiempirical Topological Descriptor and Path Numbers A New Model to Study the Phase Transition from Microstructures to Nanostructures in Ionic/Ionic Surfactants Mixture Excess Thermodynamic Properties in Mixtures of a Representative Room-Temperature Ionic Liquid and Acetonitrile Activity of Platinum-Gold Alloys for Glucose Electrooxidation in Biofuel Cells Solubilization of Phosphatidylcholine Vesicles by Hydrophobically Modified Poly(acrylamide)-co-(Acrylic Acid): Effects of Acrylic Acid Fraction and Polymer Concentration Structure, Topology, and Dynamics of Membrane Peptides and Proteins from Solid-State NMR Spectroscopy Immobilization of Hydroquinone through a Spacer to Polymer Grafted on Carbon Black for a High-Surface-Area Biofuel Cell Electrode Thermodynamic Characterization of Polyanetholesulfonic Acid and Its Alkaline Salts Vibrational Relaxation of Normal and Deuterated Liquid Nitromethane Aggregates of Naphthalene Chromophores in Poly(vinylalcohol)-graft-poly(vinylnaphthalene) Pseudomicelles Layered Confinement of Protein in Synthetic Fluorinated Mica via Stepwise Polyamine Exchange Division and Fusion, Extension, Adhesion, and Retraction of Vesicles Created through Langmuir Monolayer Collapse: Cell-like Behavior Adsorption of Acridine Orange at a C_8,18/Water/Acetonitrile Interface Infrared Studies of Small Azobenzene Peptides: Unexpectedly Slow Reactions on the Time Range of Minutes Force Field of the TMGL Ionic Liquid and the Solubility of SO₂ and CO₂ in the TMGL from Molecular Dynamics Simulation Identification of Proton-Transfer Pathways in Human Carbonic Anhydrase II Preferential Binding of Fluorine to Aluminum in High Peralkaline Aluminosilicate Glasses Coarse-Grained Representation of -Helical Protein Building Blocks First-Principles Calculation of pK_a for Cocaine, Nicotine, Neurotransmitters, and Anilines in Aqueous Solution The Spectrophysics of Warfarin: Implications for Protein Binding Imaging Receptor-Mediated Endocytosis with a Polymeric Nanoparticle-Based Coherent Anti-Stokes Raman Scattering Probe NEXAFS Spectroscopy of Homopolypeptides at All Relevant Absorption Edges: Polyisoleucine, Polytyrosine, and Polyhistidine Inhibitor Binding by Metallo--lactamase IMP-1 from Pseudomonas aeruginosa: Quantum Mechanical/Molecular Mechanical Simulations ²⁷Al NMR Study of the Structure of Lanthanum- and Yttrium-Based Aluminosilicate Glasses and Melts Polarized Photon-Pairs Heterodyne Polarimetry for Ultrasensitive Optical Activity Detection of a Chiral Medium Properties of Mixed DOTAP-DPPC Bilayer Membranes as Reported by Differential Scanning Calorimetry and Dynamic Light Scattering Measurements Acido-Triggered Nonlinear Optical Switches: Benzazolo-oxazolidines Fluorescence Measurements of Duplex DNA Oligomers under Conditions Conducive for Forming M-DNA (a Metal-DNA Complex) A CASPT2//CASSCF Study of Vertical and Adiabatic Electron Transitions of Acrolein in Water Solution Direct Electron Transfer of Hemoglobin Founded on Electron Tunneling of CTAB Monolayer Crystal Engineering on Industrial Diaryl Pigments Using Lattice Energy Minimizations and X-ray Powder Diffraction Gramicidin Conducting Dimers in Lipid Bilayers Are Stabilized by Single-File Ionic Flux along Them Studies on Binary and Ternary Amphiphile Combinations of Tetradecyltrimethylammonium Bromide (C₁₄TAB), Tetradecyltriphenylphosphonium Bromide (C₁₄TPB), and Tetradecylpyridinium Bromide (C₁₄PB). A Critical Analysis of Their Association and Dissociation of an Aqueous Amphiphile at Elevated Temperatures On the Possibility of Extending the Noro-Frenkel Generalized Law of Correspondent States to Nonisotropic Patchy Interactions Homochiral Preference in Peptide Synthesis in Ribosome: Role of Amino Terminal, Peptidyl Terminal, and U2620 Common Features of Orientational Order at the Temperature of Maximum Density for Various Water Models: Molecular Dynamics Study Hydrogen-Bond Structure and Dynamics at the Interface between Water and Carboxylic Acid-Functionalized Self-Assembled Monolayers Model of Peptide Bond-Aromatic Ring Interaction: Correlated Ab Initio Quantum Chemical Study Binding of Antitumor Ruthenium Complexes to DNA and Proteins: A Theoretical Approach Revealing Long-Range Density Fluctuations in Dialkylimidazolium Chloride Ionic Liquids by Dynamic Light Scattering Effect of Membrane Environment on Proton Permeation through Gramicidin A Channels The Effect of Solvation on Biomolecular Conformation: 2-Amino-1-phenylethanol Assignment of the Q_y Absorption Spectrum of Photosystem-I from Thermosynechococcus elongatus Based on CAM-B3LYP Calculations at the PW91-Optimized Protein Structure Influence of Perfluorinated Compounds on the Properties of Model Lipid Membranes Dynamics of Water in Partially Crystallized Polymer/Water Mixtures Studied by Dielectric Spectroscopy Glycolipid Membranes through Atomistic Simulations: Effect of Glucose and Galactose Head Groups on Lipid Bilayer Properties Direct Observation of Essential DNA Dynamics: Melting and Reformation of the DNA Minor Groove Comprehensive Interpretation of a Substitution Effect on an Order-Disorder Phase Transition in A_1-_xM_xW₂O_8-_y (A = Zr, Hf; M = Trivalent Revisiting Ether-Derivatized Imidazolium-Based Ionic Liquids Wetting Behavior of Pentane on Water. The Analysis of Temperature Dependence Competitive Hydrolytic and Elimination Mechanisms in the Urease Catalyzed Decomposition of Urea Probability Distribution Analysis of Single-Molecule Fluorescence Anisotropy and Resonance Energy Transfer Optical Spectra of Cu(II)-Azurin by Hybrid TDDFT-Molecular Dynamics Simulations Microscopic Understanding of Preferential Exclusion of Compatible Solute Ectoine: Direct Interaction and Hydration Alteration Structure Transition and Tuning Pattern in the Double (Tetramethylammonium Hydroxide + Gaseous Guests) Clathrate Hydrates Effects of Slow Substrate Binding and Release in Redox Enzymes: Theory and Application to Periplasmic Nitrate Reductase NR Transfer Reactivity of Azo-Compound I of P450. How Does the Nitrogen Substituent Tune the Reactivity of the Species toward C-H and C=C Activation? A Linear Scaling Study of Solvent-Solute Interaction Energy of Drug Molecules in Aqua Solution Microphase Separation in a Mixture of Ionic and Nonionic Liquids Dynamics and Intrinsic Statistical Fluctuations of a Gene Switch Vapor-Liquid and Critical Behavior of Binary Systems of Hydrogen Chloride and n-Alkanes: Experimental Data and Soft-SAFT Modeling Surface Patch Binding Induced Intermolecular Complexation and Phase Separation in Aqueous Solutions of Similarly Charged Gelatin-Chitosan Molecules "Switched-On" Flexible Chalcogenopyrylium Photosensitizers. Changes in Photophysical Properties upon Binding to DNA Flow-Induced Effects in Mixed Surfactant Mesophases Determining the Geometry and Magnetic Parameters of Fluorinated Radicals by Simulation of Powder ESR Spectra and DFT Calculations: The Case of the Radical RCF₂CF₂ The Ultrafast Dynamics of Hydrogen-Bonded Liquids: Molecular Structure-Dependent Occurrence of Normal Arrhenius or Fractional Stokes-Einstein-Debye Rotational Diffusive Relaxation Ionic Cluster Size Distributions of Swollen Nafion/Sulfated -Cyclodextrin Membranes Characterized by Nuclear Magnetic Resonance Cryoporometry DNA and Estrogen Receptor Interaction Revealed by Fragment Molecular Orbital Calculations Ferromagnetic Spins Interaction in Poly(m-p-aniline) Variation of Characteristics of Pentaoxyethylene Decyl C₁₀E₅ and Hexaoxyethylene Tetradecyl C₁₄E₆ Ether Micelles with Uptake of n-Octanol Absolute Free-Energy Calculations of Liquids Using a Harmonic Reference State Theoretical and Experimental Models on Viscosity: I. Glycerol Electrochemistry of Conductive Polymers 40. Earlier Phases of Aniline Polymerization Studied by Fourier Transform Electrochemical Impedance Spectroscopy Deswelling Kinetics of Polyacrylate Gels in Solutions of Cetyltrimethylammonium Bromide High-Resolution Solid-State NMR Studies of Poly(vinyl phosphonic acid) Proton-Conducting Polymer: Molecular Structure and Proton Dynamics Hydrogen Bonding of Methanol in Supercritical CO₂: Comparison between ¹H NMR Spectroscopic Data and Molecular Simulation Results ¹¹B MAS NMR Spectroscopic Study of Structural Relaxation, Aging, and Memory Effect at the Atomic Scale in a Borosilicate Glass Elucidating Connectivity and Metal-Binding Structures of Unlabeled Paramagnetic Complexes by ¹³C and ¹H Solid-State NMR under Fast Magic Angle Spinning Molecular Aggregates in Aqueous Solutions of Bile Acid Salts. Molecular Dynamics Simulation Study Specific Anion Binding to Sulfobetaine Micelles and Kinetics of Nucleophilic Reactions Evidence of Wormlike Micellar Behavior in Chromonic Liquid Crystals: Rheological, X-ray, and Dielectric Studies Supramolecular Assembly Facilitating Adsorbate-Induced Chiral Electronic States in a Metal Surface Sum Frequency Generation Spectroscopy of Dicyanamide Based Room-Temperature Ionic Liquids. Orientation of the Cation and the Anion at the Gas-liquid Interface Ab Initio ONIOM-Molecular Dynamics (MD) Study on the Deamination Reaction by Cytidine Deaminase QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane Switching Direction of Laterally Ordered Monolayers Induced by Transfer Instability Vast Magnetic Monolayer Film with Surfactant-Stabilized Fe₃O₄ Nanoparticles Using Langmuir-Blodgett Technique Phase and Mixing Behavior in Two-Component Lipid Bilayers: A Molecular Dynamics Study in DLPC/DSPC Mixtures Contrasting Nonaqueous against Aqueous Solvation on the Basis of Scaled-Particle Theory Enantioselective Absorption of Chirally Doped Liquid Crystalline Networks Studied by the Use of an Electronic Microbalance Aggregate Morphologies of Amphiphilic Graft Copolymers in Dilute Solution Studied by Self-Consistent Field Theory Analysis of the Gas States at a Liquid/Solid Interface Based on Interactions at the Microscopic Level Phase Behavior and Microstructure of Microemulsions with a Room-Temperature Ionic Liquid as the Polar Phase Ab Initio-Based All-Mode Two-Dimensional Infrared Spectroscopy of a Sugar Molecule Analysis of the Thermal Properties of a Liquid 1-Butanol Polymer Composed during a Plasma-Induced Reaction Lipid Exchange during Contact between Oppositely Charged Lipid Bilayers Dielectric Signature of a Dead Layer in Ultrathin Films of a Nonpolar Polymer Protein Environment Facilitates O₂ Binding in Non-Heme Iron Enzyme. An Insight from ONIOM Calculations on Isopenicillin N Synthase (IPNS) Molecular Modeling Simulations of the Morphology of Polyphenylene Dendrimers Calculating the Enthalpy of Vaporization for Ionic Liquid Clusters Interaction Energies between Tetrahydrobiopterin Analogues and Aromatic Residues in Tyrosine Hydroxylase and Phenylalanine Hydroxylase Dissociation Enthalpies of Synthesized Multicomponent Gas Hydrates with Respect to the Guest Composition and Cage Occupancy Two-Photon Transitions in Quadrupolar and Branched Chromophores: Experiment and Theory Stabilization of Sulfide Radical Cations through Complexation with the Peptide Bond: Mechanisms Relevant to Oxidation of Proteins Containing Multiple Methionine Residues Sequence Selection during Copolymerization Effect of Surface Polarity on Water Contact Angle and Interfacial Hydration Structure Urea-Amide Preferential Interactions in Water: Quantitative Comparison of Model Compound Data with Biopolymer Results Using Water Accessible Surface Areas Fluorescence of the DNA Double Helix (dA)₂₀·(dT)₂₀ Studied by Femtosecond Spectroscopy-Effect of the Duplex Size on the Properties of the Excited States Unifying Thermodynamic and Kinetic Descriptions of Single-Molecule Processes: RNA Unfolding under Tension The Magnetic Field Effects on Photochemical Reactions in Ionic Liquids Sudden Reversal of the Defect-like Behavior of Small Rings in Vitreous Silica Phase Equilibrium of Binary Mixtures of Cyclic Ethers + Chlorobutane Isomers: Experimental Measurements and SAFT-VR Modeling Magnetic Orientation of 1,3,5-Triphenyl-6-oxoverdazyl Radical Crystals Equilibrium Limit of Diffusion Equation for Interacting Particles: Are Bifurcations and Multiplicity of Correlation Functions an Artifact or Real? Chiral Discrimination in the ¹³C and ²H NMR of the Crown and Saddle Isomers of Nonamethoxy-Cyclotriveratrylene in Chiral Liquid-Crystalline Solutions Probing Interfacial Characteristics of Rubrene/Pentacene and Pentacene/Rubrene Bilayers with Soft X-Ray Spectroscopy "One-into-Many" Model: An Approach on DFT Based Reactivity Descriptor to Predict the Regioselectivity of Large Systems Nonequilibrium Dynamics Simulations of Nitric Oxide Release: Comparative Study of Nitrophorin and Myoglobin Generalized Gaussian Model for Uniaxial Rotational Motion: Application to the Calculation of Spectroscopic Responses High-Field ¹H MAS and ¹⁵N CP-MAS NMR Studies of Alanine Tripeptides and Oligomers: Distinction of Antiparallel and Parallel -Sheet Structures and Two Adsorption Isotherms and Dissipation of Adsorbed Poly(N-isopropylacrylamide) in Its Swelling and Collapsed States Microscopic Access to Long-Range Diffusion Parameters of the Fast Lithium Ion Conductor Li₇BiO₆ by Solid State ⁷Li Stimulated Echo NMR Fabrication and Self-Assembly of Hydrophobic Gold Nanorods Tautomerism of Uracil and 5-Bromouracil in a Microcosmic Environment with Water and Metal Ions. What Roles Do Metal Ions Play? CH/ Interactions in DNA and Proteins. A Theoretical Study Thermal Expansivity for sI and sII Clathrate Hydrates Electronic Structures and Conductivity in Peptide Nanotubes ¹H NMR and Viscometric Studies on Cationic Gemini Surfactants in Presence of Aromatic Acids and Salts Physicochemical and Photophysical Studies on Porphyrin-Based Donor-Acceptor Systems: Effect of Redox Potentials on Ultrafast Electron-Transfer Dynamics Dispersion Terms and Analysis of Size- and Charge Dependence in an Enhanced Poisson-Boltzmann Approach Liquid Structure of Acetic Acid-Water and Trifluoroacetic Acid-Water Mixtures Studied by Large-Angle X-ray Scattering and NMR Alteration of Polymorphic Selectivity through Different Crystallization Mechanisms Occurring in the Same Crystallization Solution Degenerate Four-Wave Mixing in Solution by Cubic Response Theory and the Polarizable Continuum Model Synthesis, Crystal Structure, and Modelling of a New Tetramer Complex of Europium Conformational Substates of Horse Heart Cytochrome c Exhibit Different Thermal Unfolding of the Heme Cavity The Vibrational Spectrum of -AlOOH Diaspore: An Ab Initio Study with the CRYSTAL Code A New pH and Thermo-Responsive Chiral Hydrogel for Stimulated Release How Do Trehalose, Maltose, and Sucrose Influence Some Structural and Dynamical Properties of Lysozyme? Insight from Molecular Dynamics Simulations Physicochemical Characterization of Phospholipid Solubilized Mixed Micelles and a Hydrodynamic Model of Interfacial Fluorescence Quenching Identification of a New Excited State Responsible for the in vivo Unique Absorption Band of Siphonaxanthin in the Green Alga Codium fragile An Extended Phase Transition in Crystalline L-Cysteine near 70 K Relationships between Self-Diffusivity, Packing Fraction, and Excess Entropy in Simple Bulk and Confined Fluids Quantitative Thermodynamic Analysis of Sublimation Rates Using an Atomic Force Microscope Interactions of Trifluoroethanol with [val⁵]angiotensin II Kinetic Characterization of an Extremely Slow DNA Binding Equilibrium Metal Ion Dependent Adhesion Sites in Integrins: A Combined DFT and QMC Study on Mn²⁺ Premicellar Aggregation of Amphiphilic Molecules Intermolecular Interactions as Controlling Factor for Water Sorption into Polymer Membranes Improving Carbon Dioxide Solubility in Ionic Liquids Compartmentalization of Reactants in Different Regions of Sodium 1,4-Bis(2-ethylhexyl)sulfosuccinate/Heptane/Water Reverse Micelles and Its Influence on Bimolecular Electron-Transfer Kinetics Increasing Stability of the Fullerenes with the Number of Carbon Atoms: The Experimental Evidence Transport Properties in Ionic Liquids and Ionic Liquid Mixtures: The Challenges of NMR Pulsed Field Gradient Diffusion Measurements The Distribution and Conformation of Very Long-Chain Plant Wax Components in a Lipid Bilayer The Sulfur Dioxide-1-Butyl-3-Methylimidazolium Bromide Interaction: Drastic Changes in Structural and Physical Properties Comparison between Ultrafast Fluorescence Dynamics of FMN Binding Protein from Desulfovibrio vulgaris, Strain Miyazaki, in Solution vs Crystal Phases Interplay of Intrinsic, Environmental, and Dynamic Effects in Tuning the EPR Parameters of Nitroxides: Further Insights from an Integrated Computational Approach The Coordination Number of Silicon in Silicon-Oxygen Compounds: The Special Case of 6-Fold Coordination in Thaumasite Excited-State Interactions in Flurbiprofen-Tryptophan Dyads Nanoscale Dewetting Transition in Protein Complex Folding Cationic Flocculants Carrying Hydrophobic Functionalities: Applications for Solid/Liquid Separation Detection of Negative Molecular Ions in Acrylic Acid Plasma: Some Implications for Polymerization Mechanisms Surfactant Aggregates at Rough Solid-Liquid Interfaces A Coarse-Grained Protein-Protein Potential Derived from an All-Atom Force Field Instabilities Across the Isotropic Conductivity Point in a Nematic Phenyl Benzoate under AC Driving Sharp Melting in DNA-Linked Nanostructure Systems: Thermodynamic Models of DNA-Linked Polymers Close Contacts between Carbonyl Oxygen Atoms and Aromatic Centers in Protein Structures: ··· or Lone-Pair· Relative Volatilities of Ionic Liquids by Vacuum Distillation of Mixtures Site-Selective Photoinduced Electron Transfer from Alcoholic Solvents to the Chromophore Facilitated by Hydrogen Bonding: A New Fluorescence Quenching Mechanism Effective Spin Hamiltonian Model for Superexchange Interaction between Rare Earth Ions in Rare Earth Elpasolite Crystals Critical Behavior and Scaling Relationships at the SmA_d-N and N-I Transitions in Nonyloxycyanobiphenyl (9OCB) Adsorption of Charged Dendrimers: A Brownian Dynamics Study Stability of Nematic and Smectic Phases in Rod-Like Mesogens with Orientation-Dependent Attractive Interactions Density Functional Study of EPR Parameters and Spin-Density Distribution of Azurin and Other Blue Copper Proteins Phase Transformation of the Periodic Mesoporous Organosilicas Assisted by Organotrialkoxysilane Velocity Distributions of Camphor Particle Ensembles Recognition and Dissociation Kinetics in the Interfacial Molecular Recognition of Barbituric Acid by Amphiphilic Melamine-Type Monolayers Structure of Aqueous Proline via Parallel Tempering Molecular Dynamics and Neutron Diffraction Fluorescent Probe as Reporter on the Local Structure and Dynamics in Hydrolysis-Condensation Process of Organotrialkoxysilanes Dependence of Optical Properties of Oligo-para-phenylenes on Torsional Modes and Chain Length Effect of Solutes on the Viscosity of Supercritical Solutions Nicotine: On the Potential Role of Ionic Liquids for Its Processing and Purification NMR Studies on Selectivity of -Cyclodextrin to Fluorinated/Hydrogenated Surfactant Mixtures Investigation of the Salting Out of Methane from Aqueous Electrolyte Solutions Using Computer Simulations Electrostatic Polarization Is Crucial for Reproducing pKa Shifts of Carboxylic Residues in Turkey Ovomucoid Third Domain AC Conductance of Transmembrane Protein Channels. The Number of Ionized Residue Mobile Counterions at Infinite Dilution Fabrication of Hollow Melamine-Formaldehyde Microcapsules from Microbubble Templates Spectroscopic Investigations of ADMA Encapsulated in Pyrogallol[4]arene Nanocapsules A New Generalization of the Standard Electrokinetic Model Energy and Enthalpy Distribution Functions for a Few Physical Systems Effects of Metal Cation Coordination on Fluorescence Properties of a Diethylenetriamine Bearing Two End Pyrene Fragments Comparative Assessment of Theoretical Methods for the Determination of Geometrical Properties in Biological Zinc Complexes Chirality Transfer between Weakly Birefringent and Electric-Field-Induced Highly Birefringent B2 Phases in a Bent-Core Mesogen Formation of Viscoelastic Protein Droplets on a Chemically Functionalized Surface Unusual Assembly of Small Organic Building Molecules in Common Solvent Multiple Crossed Isopolymorphism: Two-Component Systems CCl₄ + CBr₂Cl₂ and CBrCl₃ + CBr₂Cl₂; Inference of a Metastable Rhombohedral Phase of CBr₂Cl₂ Sorption of Chlorhexidine on Cellulose: Mechanism of Binding and Molecular Recognition Molecular Insight into the Interaction between IFABP and PA by Using MM-PBSA and Alanine Scanning Methods Leading RNA Tertiary Interactions: Structures, Energies, and Water Insertion of A-Minor and P-Interactions. A Quantum Chemical View Thermodynamic Characterization of the Osmolyte Effect on Protein Stability and the Effect of GdnHCl on the Protein Denatured State Dissociative Water Potential for Molecular Dynamics Simulations Ion Association and Hydration in Aqueous Solutions of LiCl and Li₂SO₄ by Dielectric Spectroscopy Packaging of a Flexible Polyelectrolyte Inside a Viral Capsid: Effect of Salt Concentration and Salt Valence Solvent Reorganization Contributions in Solute Transfer Thermodynamics: Inferences from the Solvent Equation of State Phase Behavior of Salt-Free Catanionic Surfactant Aqueous Solutions with Fullerene C₆₀ Solubilized Phase Behavior in Highly Concentrated Assemblies of Microgels with Soft Repulsive Interaction Potentials Reconciling Low- and High-Salt Solution Behavior of Sulfobetaine Polyzwitterions Correction to "Breakdown of Stokes-Einstein Relationship: Role of Interactions in the Size Dependence of Self-Diffusivity" Activated Water Desorption from Poly(methylvinylidene cyanide) A Theoretical Study on the Hydrolysis Process of the Antimetastatic Ruthenium(III) Complex NAMI-A Control of Aggregation of Nanoparticles by Double-Hydrophilic Block Copolymers: A Dissipative Particle Dynamics Study Influence of Chain Charge and Complexation on the Overlap and Entanglements Formation in Poly(acrylic acid) Salt-Containing Aqueous Solutions Entropic Wetting and the Free Isotropic-Nematic Interface of Hard Colloidal Platelets Effect of Digestion Time and Alkali Addition Rate on Physical Properties of Magnetite Nanoparticles Protein Displacement by Monoglyceride at the Air-Water Interface Evaluated by Surface Shear Rheology Combined with Brewster Angle Microscopy Current Understanding of the Binding Sites, Capacity, Affinity, and Biological Significance of Metals in Melanin Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure Rational Design of Hetero-ring-Expanded Guanine Analogs with Enhanced Properties for Modified DNA Building Blocks The Influence of Urea and Trimethylamine-N-oxide on Hydrophobic Interactions Catalyst Volume to Surface Area Constraints for Nucleating Carbon Nanotubes Persistence Length of Wormlike Micelles Composed of Ionic Surfactants: Self-Consistent-Field Predictions Influence of Poly(ethylene glycol) Molecular Mass on Separation and Ordering in Solutions of C_iE_j Nonionic Surfactants: Depletion Interactions and Steric Effects Understanding Solvation in Hydrofluoroalkanes: Ab Initio Calculations and Chemical Force Microscopy Temperature-Dependent Phase Behavior of Polyelectrolyte-Mixed Micelle Systems A Preference for Edgewise Interactions between Aromatic Rings and Carboxylate Anions: The Biological Relevance of Anion-Quadrupole Interactions Boltzmann Statistics Rotational-Echo Double-Resonance Analysis Bulk and Single-Molecule Characterization of an Improved Molecular Beacon Utilizing H-Dimer Excitonic Behavior Time-Resolved Electric Force Microscopy of Charge Trapping in Polycrystalline Pentacene The Influence of Solvent Polarity and Metalation on Energy and Electron Transfer in Porphyrin-Phthalocyanine Heterotrimers Conjugated Polymers for Photocatalysis Effect of Acid-Base Equilibria on the Donnan Potential of Layer-by-Layer Redox Polyelectrolyte Multilayers A Study of the Liquid and Solvent Properties of Optically Active and Racemic -Methylbenzylamine Polymeric Micelles Formed by Splitting of Micellar Cluster Combined Experimental and Theoretical Approach to the Study of Structure and Dynamics of the Most Inert Aqua Ion [Ir(H₂O)₆]³⁺ in Aqueous Solution Electron Spin Relaxation in x-Lithium Phthalocyanine Probing Solute Clustering in Supercritical Solutions Using Solvatochromic Parameters The Johari-Goldstein -Relaxation of Water Metal-Organic Frameworks: Structural, Energetic, Electronic, and Mechanical Properties Supercritical Ethanol-A Fascinating Dispersion Medium for Silica Nanoparticles A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA Spontaneously Aggregated Chiral Nanostructures from Achiral Tripod-Terpyridine The Influence of Sodium Perfluorooctanoate on the Conformational Transitions of Human Immunoglobulin Effects of Crowding and Confinement on the Structures of the Transition State Ensemble in Proteins Single Step Synthesis of High-Purity CoO Nanocrystals Order and Disorder in Titanosilicate Glass by ¹⁷O MAS, off-MAS, and 3Q-QCPMG-MAS Solid-State NMR Analysis of Conformer Stability for 1,3,8-Trihydroxynaphthalene: Natural Substrate of Fungal Trihydroxynaphthalene Reductase Hyperbranched Polyesters: Synthesis, Characterization, and Molecular Simulations Excited State Absorption Dynamics in Metal Cluster Polymer [WS₄Cu₃I(4-bpy)₃]_n Solution Ligand-Field Dependence of the Excited State Dynamics of Hangman Bisporphyrin Dyad Complexes Bulk Diffusion of Niobium in Single-Crystal Titanium Dioxide Temperature-Dependent Hydration at Micellar Surface: Activation Energy Barrier Crossing Model Revisited How Protein Surfaces Induce Anomalous Dynamics of Hydration Water Thiophene- and Selenophene-Based Heteroacenes: Combined Quantum Chemical DFT and Spectroscopic Raman and UV-Vis-NIR Study Percolation Transition in Supercritical Water: A Monte Carlo Simulation Study Hydrodynamic Size and Charge of Polyelectrolyte Complexes Surface Response Methodology for the Study of Supported Membrane Formation Ultrafast Relaxation of Zinc Protoporphyrin Encapsulated within Apomyoglobin in Buffer Solutions Reductive Cleavage Mechanism of Methylcobalamin: Elementary Steps of Co-C Bond Breaking Coherent Carbon Cryogel-Ammonia Borane Nanocomposites for H₂ Storage Closed-Loop Sol-Gel Transition of PEG-PEC Aqueous Solution Kinetics of Switchable Proton Escape from a Proton-Wire within Green Fluorescence Protein Structural Analysis of Polyelectrolyte Film Absorbing Metal Ion by SAXS Utilizing with X-ray Anomalous Dispersion Effect The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations Study on Threshold Behavior of Operation Voltage in Metal Filament-Based Polymer Memory Kinetics of Photoinduced E to Z Isomerization of Azobenzene in Polystyrene Films: Thickness, Molecular Weight and Temperature Effects Origin of the Temperature Dependence of Isotope Effects in Enzymatic Reactions: the Case of Dihydrofolate Reductase Structure of Radicals from X-Irradiated Guanine Derivatives. 2. An Experimental and Computational Study of 9-Ethylguanine Single Crystals Structural and Ferromagnetic Properties of Epitaxial SrRuO₃ Thin Films Obtained by Polymer-Assisted Deposition Electrochemical Oxidation of Nitrite and the Oxidation and Reduction of NO₂ in the Room Temperature Ionic Liquid [C₂mim][NTf₂] Conformational Dynamics of the Cytochrome P450 BM3/N-Palmitoylglycine Complex: The Proposed "Proximal-Distal" Transition Probed by Temperature-Jump Spectroscopy Aggregation Behavior of Ionic Liquids in Aqueous Solutions: Effect of Alkyl Chain Length, Cations, and Anions Synergy in Lipofection by Cationic Lipid Mixtures: Superior Activity at the Gel-Liquid Crystalline Phase Transition Side-Chain Effect on the Structural Evolution and Properties of Poly(9,9-dihexylfluorene-alt-2,5-dialkoxybenzene) Copolymers A Lumry-Eyring Nucleated Polymerization Model of Protein Aggregation Kinetics: 1. Aggregation with Pre-Equilibrated Unfolding Electrostatics of DNA Complexes with Cationic Lipid Membranes Hydrogen in N-Methylacetamide: Positions and Dynamics of the Hydrogen Atoms Using Neutron Scattering Determination of Charge and Molecular Weight of Rigid-Rod Polyelectrolytes Simulation of Heme Using DFT + U: A Step toward Accurate Spin-State Energetics ESR Studies of Poly(aniline-co-m-aminophenol) in the Solid State and Nonaqueous Solution Role of B800 in Carotenoid-Bacteriochlorophyll Energy and Electron Transfer in LH2 Complexes from the Purple Bacterium Rhodobacter sphaeroides Conformational Behavior of Comb-like Polyelectrolytes in Selective Solvent: Computer Simulation Study Damping by Bulk and Shear Viscosity of Confined Acoustic Phonons for Nanostructures in Aqueous Solution Chiral Discrimination in Host-Guest Supramolecular Complexes. Understanding Enantioselectivity and Solid Solution Behaviors by Using Spectroscopic Methods and Chemical Sensors Thermodynamic Studies of Aqueous and CCl₄ Solutions of 15-Crown-5 at 298.15 K: An Application of McMillan-Mayer and Kirkwood-Buff Theories of Solutions Measuring Conformational Dynamics: A New FCS-FRET Approach Structural Investigations on the Hydrolysis and Condensation Behavior of Pure and Chemically Modified Alkoxides. 1. Transition Metal (Hf and Ta) Alkoxides Structural Investigations on the Hydrolysis and Condensation Behavior of Pure and Chemically Modified Alkoxides. 2. Germanium Alkoxides Plum-Pudding Gels as a Platform for Drug Delivery: Understanding the Effects of the Different Components on the Diffusion Behavior of Solutes How Solvent Controls Electronic Energy Transfer and Light Harvesting In Silico Prediction of Drug Solubility. 3. Free Energy of Solvation in Pure Amorphous Matter Linear Solvation Energy Correlation of the Solvatochromic Response of Amino Acid Functionalized Chromophores Inducing pH Responsiveness via Ultralow Thiol Content in Polyacrylamide (Micro)Gels with Labile Crosslinks Solvation of Sodium Chloride in the 1-Butyl-3-methyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid: A Molecular Dynamics Study Cooperativity in Ordinary Ice and Breaking of Hydrogen Bonds On Use of the Amber Potential with the Langevin Dipole Method Effect of Headgroup on DNA-Cationic Surfactant Interactions Excitation Energy Transfer in the Photosystem II Core Antenna Complex CP43 Studied by Femtosecond Visible/Visible and Visible/Mid-Infrared Pump Probe Spectroscopy The Effect of Aqueous Solvation upon -Helix Formation for Polyalanines Self-Organization of Water in Lithium/Nitrobenzene System Preparation of Ordered Films Containing a Phenylene Ethynylene Oligomer by the Langmuir-Blodgett Technique Salt-Induced Vesicle to Micelle Transition in Aqueous Solution of Sodium N-(4-n-Octyloxybenzoyl)-L-valinate Cationic Starches as Substitute for Synthetic Cationic Flocculants in Solid-Liquid Separation of Harbor Sludge Study of Winsor I to Winsor II Transitions in a Lattice Model Explanation for the Apparent Absence of Collapse of Polyelectrolyte Brushes in the Presence of Bulky Ions Observation of Hierarchical Chiral Structures in 8-Nitrospiropyran Monolayers Imaging Pancreatic Cancer Using Surface-Functionalized Quantum Dots A Force Field for Molecular Simulation of Tetrabutylphosphonium Amino Acid Ionic Liquids Nanostructure Changes with Krafft Transitions of Polyelectrolyte-Surfactant Complexes in Aqueous NaCl Solutions Two-Dimensional Chiral Single Domain by D-Alaninol Functionalization of Cu(100) Dependency of Particle Sizes and Colloidal Stability of Polyelectrolyte Complex Dispersions on Polyanion Structure and Preparation Mode Investigated by Dynamic Light Scattering and Atomic Force Microscopy Roles of Diffusion and Activation Barrier on the Appearance of Marcus Inversion Behavior: A Study of a Photoinduced Electron-Transfer Reaction in Aqueous Triblock Copolymer (P123) Micellar Solutions Time-Resolved Synchrotron XPS Monitoring of Irradiation-Induced Nitrobenzene Reduction for Chemical Lithography "Non-Evaporating" Microdroplets on Self-Assembled Monolayer Surfaces under Ambient Conditions Helical Packing of Discotic Hexaphenyl Hexa-peri-hexabenzocoronenes: Theory and Experiment Wide Scale Range Structure in Polyelectrolyte-protein Dense Complexes: Where Sans Meets Freeze-fracture Microscopy Electrical, Optical, Thermoelectric Power, and Dielectrical Properties of Organic Semiconductor Poly(1,12-bis(carbazolyl) Dodecane) Film Solvation and Aggregation of Polyphenylethynylene Based Anionic Polyelectrolytes in Dilute Solutions Using Intrinsic X-ray Absorption Spectral Differences To Identify and Map Peptides and Proteins Correlation between the Dynamics of Hydrogen Bonds and the Local Density Reorganization in the Protein Hydration Layer Structural Changes above the Glass Transition and Crystallization in Aluminophosphate Glasses: An in Situ High-Temperature MAS NMR Study Theoretical Study of N-Demethylation of Substituted N,N-Dimethylanilines by Cytochrome P450: The Mechanistic Significance of Kinetic Isotope Effect Profiles Equilibrium between Quenched and Nonquenched Conformations of the Major Plant Light-Harvesting Complex Studied with High-Pressure Time-Resolved Fluorescence Photophysical Properties of DASPMI as Revealed by Spectrally Resolved Fluorescence Decays Geometrical Characteristics of Polyelectrolyte Nanogel Particles and Their Polyelectrolyte Complexes Studied by Dynamic and Static Light Scattering Swelling of L-Phases by Matching the Refractive Index of the Water-Glycerol Mixed Solvent and that of the Bilayers in the Block Copolymer System of (EO)₁₅-(PDMS) Scanning Tunneling Microscopy Study of DNA-Chromophore Motif on Solid Surfaces Use of ¹³C Chemical Shifts in Protein Structure Determination Excess Thermodynamics of Mixtures Involving Xenon and Light Linear Alkanes by Computer Simulation Enhanced Efficiency of Direct-Space Structure Solution from Powder X-ray Diffraction Data in the Case of Conformationally Flexible Molecules Selective Interactions of a Few Acridinium Derivatives with Single Strand DNA: Study of Photophysical and DNA Binding Interactions Micro-DSC and Rheological Studies of Interactions between Methylcellulose and Surfactants Control of the Fixed Charge Distribution in an Ion-Exchange Membrane via Diffusion and the Reaction Rate of the Monomer Characterization of the High-Pressure Structures and Phase Transformations in SnO₂. A Density Functional Theory Study Normal Vibrational Analysis of a trans-Planar Syndiotactic Polystyrene Chain Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline Isomers Effect of Water and Organic Solvents on the Ionic Dissociation of Ionic Liquids Quantitative Characterization of Ion Pairing and Cluster Formation in Strong 1:1 Electrolytes Proton Hopping in Phosphoric Acid Solvated Nafion Membrane: A Molecular Simulation Study Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility Promotion of PEM Self-Humidifying Effect by Nanometer-Sized Sulfated Zirconia-Supported Pt Catalyst Hybrid with Sulfonated Poly(Ether Ether Ketone) Ultrathin Conjugated Polymer Network Films of Carbazole Functionalized Poly(p-Phenylenes) via Electropolymerization Excited State and Charge Photogeneration Dynamics in Conjugated Polymers Solution Behavior of Rod-Like Polyelectrolyte-Surfactant Aggregates Polymerized from Wormlike Micelles High-pressure Induced Conformational and Phase Transformations of 1,2-Dichloroethane Probed by Raman Spectroscopy Characterization of the Galectin-1 Carbohydrate Recognition Domain in Terms of Solvent Occupancy Picosecond Protein Response to the Chromophore Isomerization of Photoactive Yellow Protein: Selective Observation of Tyrosine and Tryptophan Residues by Time-Resolved Ultraviolet Resonance Raman Spectroscopy Triplet Energy Studies of Thiophene and para-Phenylene Based Oligomers Photophysical and Density Functional Studies of the Interaction of a Flavone Derivative with the Halides Polyelectrolyte-Modified Inverse Microemulsions and Their Use as Templates for the Formation of Magnetite Nanoparticles Measuring Electronic Coupling in the Reaction Center of Purple Photosynthetic Bacteria by Two-Color, Three-Pulse Photon Echo Peak Shift Spectroscopy Impact of Membrane Immobilization on Particle Formation and Trichloroethylene Dechlorination for Bimetallic Fe/Ni Nanoparticles in Cellulose Acetate Membranes Enhancement of Quadratic Nonlinearity via Multiple Hydrogen-Bonded Supramolecular Complex Formation Fluorescence of Single Molecules in Polymer Films: Sensitivity of Blinking to Local Environment Effect of Cyclodextrin Nanocavity Confinement on the Photophysics of a -Carboline Analogue: A Spectroscopic Study Contrast Variation SANS Investigation of Composition Distributions in Mixed Surfactant Micelles Calculation of Free Energies and Chemical Potentials for Gas Hydrates Using Monte Carlo Simulations Water-Barrier Properties of Mixed Bis[trimethoxysilylpropyl]amine and Vinyltriacetoxysilane Films Opposing Effects of Cation Binding and Hydration on the Bending Rigidity of Anionic Lipid Bilayers Solvation and Rotational Dynamics of Coumarin 153 in Ionic Liquids: Comparisons to Conventional Solvents Effect of Substituents in Aromatic Amines on the Activation Energy of Epoxy-Amine Reaction Adsorption of Sodium Alkyl Sulfate Homologues at the Air/Solution Interface Crystallization of AlPO₄-5 Aluminophosphate Molecular Sieve Prepared in Fluoride Medium: A Multinuclear Solid-State NMR Study Molecular Dynamics Simulations of Rhodopsin in Different One-Component Lipid Bilayers Ultrafast Fluorescence Resonance Energy Transfer in the Micelle and the Gel Phase of a PEO-PPO-PEO Triblock Copolymer: Excitation Wavelength Dependence Effect of Physical Aging on Nucleation of Amorphous Indomethacin Structure of SDS Micelles with Propylene Carbonate as Cosolvent: a PGSE-NMR and SAXS Study Dynamics of Mobile Ions: Fitting of CKN Frequency Response Data without an Excess Wing Probing Heme Coordination States of Inducible Nitric Oxide Synthase with a Re(I)(imidazole-alkyl-nitroarginine) Sensitizer-Wire Salting Out near the Critical Point Nonergodic Arrested State in Diluted Clay Suspensions Monitored by Triple-Quantum ²³Na Nuclear Magnetic Resonance Theoretical Determination of the Standard Reduction Potentials of Pheophytin-a in N,N-Dimethyl Formamide and Membrane Dynamic Light Scattering Study of Salt Effect on Phase Behavior of Pig Vitreous Body and Its Microscopic Implication Quasi-Isochoric Superheating of Nanoparticles Embedded in Rigid Matrixes Photoinduced Electron Transfer in Arylacridinium Conjugates in a Solid Glass Matrix Thermodynamics of Ethyl p-tert-Butylcalix[5]arene Pentanoate and Its Cation Complexes in Nonaqueous Media Structural and Thermodynamic Aspects of Ionic Solvation in Concentrated Aqueous Poly(ethylene glycol) Conformational Analysis of the Electron-Transfer Kinetics across Oligoproline Peptides Using N,N-Dimethyl-1,4-benzenediamine Donors and Pyrene-1-sulfonyl Acceptors Polymorphic Phase Behavior of Cardiolipin Derivatives Studied by Coarse-Grained Molecular Dynamics The Influence of the Molecular Dipole on the Electronic Structure of Isomeric Icosahedral Dicarbadodecaborane and Phosphacarbadodecaborane Molecular Films Fidelity of the Protein Structure Reconstruction from Inter-Residue Proximity Constraints Pressure-Induced Structural Transition in n-Pentane: A Raman Study Molecular Exchange through the Vesicle Membrane of Siloxane Surfactant in Water/Glycerol Mixed Solvents Kinetic Separation of Hexane Isomers by Fixed-Bed Adsorption with a Microporous Metal-Organic Framework Effect of Guest Hydrophobicity on Water Sorption Behavior of Oligomer/-Cyclodextrin Inclusion Complexes Electric-Field-Induced Spin Accumulation in Polymer Light-Emitting Diodes Penetration and Saturation of Lysozyme in Phospholipid Bilayers Comparative Study on Polymer Light-Emitting Devices Based on Blends of Polyfluorene and 4,7-Di-2-thienyl-2,1,3-benzothiadiazole with Devices Based on Copolymer of the Same Composition Microfluidic Thermodynamics of the Shift in Thermal Stability of DNA Duplex in a Microchannel Laminar Flow Dicynthaurin (ala) Monomer Interaction with Phospholipid Bilayers Studied by Fluorescence Leakage and Isothermal Titration Calorimetry Local Probe and Conduction Distribution of Proton Exchange Membranes Ultrafast Electron-Induced Desorption of Water from Nanometer Amorphous Solid Water Films Photoinduced Electron and Proton Transfer in the Hydrogen-Bonded Pyridine-Pyrrole System Aromatic-Aromatic Interaction between 2,3,5-Triphenyl-2H-tetrazolium Chloride and Poly(sodium 4-styrenesulfonate) Energy Transfer, Excited-State Deactivation, and Exciplex Formation in Artificial Caroteno-Phthalocyanine Light-Harvesting Antennas Solvation in Binary Mixtures of Water and Polar Aprotic Solvents: Theoretical Calculations of the Concentrations of Solvent-Water Hydrogen-Bonded Species and Application to Thermosolvatochromism of Polarity Probes Catalytic Mechanism and Metal Specificity of Bacterial Peptide Deformylase: A Density Functional Theory QM/MM Study Down to the Quantum Limit at the Neutral-to-Ionic Phase Transition of (BEDT-TTF)-(ClMe-TCNQ): Symmetry Analysis and Phase Diagram Using Ionic Strength to Control Liquid-Ordered/Liquid-Disordered Separation Effects of OH Radical Addition on Proton Transfer in the Guanine-Cytosine Base Pair Photochemical and Photophysical Properties of Three Carbon-Bridged Fullerene Dimers: C₁₂₁ (I, II, III) Stabilization of a Transition-State Analogue at the Active Site of Yeast Cytosine Deaminase: Importance of Proton Transfers Calculation of the Free Energy of Polarization: Quantifying the Effect of Explicitly Treating Electronic Polarization on the Transferability of Force-Field Parameters Accurate Description of Nitrogenous Base Flexibility in Classical Molecular Dynamics Simulations of Nucleotides Bound to Proteins Influences of Linkage Stiffness on Rupture Rate in Single-Molecule Pulling Experiments Computational Clues for a New Mechanism in the Glycosylase Activity of the Human DNA Repair Protein hOGG1. A Generalized Paradigm for Purine-Repairing Systems? Static Normal Coordinate Deformations of the Heme Group in Mutants of Ferrocytochrome c from Saccharomyces cerevisiae Probed by Resonance Raman Spectroscopy Noncovalent Interactions between Cytosine and SWCNT: Curvature Dependence of Complexes via ··· Stacking and Co The Hydrolysis of Amides and the Proficiency of Amidohydrolases. The Burden Borne by k_w A Multilayer Model for Self-Propagating High-Temperature Synthesis of Intermetallic Compounds A Minimalist Model for Exploring Conformational Effects on the Electrospray Charge State Distribution of Proteins Use of Spectra Resolution Methodology to Investigate Surfactant/-Cyclodextrin Mixed Systems Deduction of Structural Information of Interfacial Proteins by Combined Vibrational Spectroscopic Methods Theoretical Investigation of the Binding of Small Molecules and the Intramolecular Agostic Interaction at Tungsten Centers with Carbonyl and Phosphine Ligands Molecular Dynamics Simulations of Methane Hydrate Using Polarizable Force Fields Fabrication of Organic Thin-Film Transistors Using Layer-by-Layer Assembly Adsorption of Octyl Cyanide at the Free Water Surface as Studied by Monte Carlo Simulation Hybrid Density Functional Theory for Homopolymer Mixtures Confined in a Selective Nanoslit Molecular Dynamics Simulations of Dendritic Polyelectrolytes with Flexible Spacers in Salt Free Solution Time-Dependent Stokes Shifts of Fluorescent Dyes in the Hydrophobic Backbone Region of a Phospholipid Bilayer: Combination of Fluorescence Spectroscopy and Ab Initio Calculations Molecular Engineering in Symmetric End-Substituted Oligothiophene Derivatives: Analysis of Condensed-Phase Photoemission Spectra Using Semiempirical Hartree-Fock Calculations Budding Dynamics of Individual Domains in Multicomponent Membranes Simulated by N-Varied Dissipative Particle Dynamics Modeling the Fast Gating Mechanism in the ClC-0 Chloride Channel Molecular Characterization of Gel and Liquid-Crystalline Structures of Fully Hydrated POPC and POPE Bilayers Electrolyte Exclusion from Charged Adsorbent: Replica Ornstein-Zernike Theory and Simulations Characteristic Differences in the Formation of Complex Coacervate Core Micelles from Neodymium and Zinc-Based Coordination Polymers Minimum Energy Pathways for Proton Transfer between Adjacent Sites Exposed to Water A Calorimetry and Light Scattering Study of the Formation and Shape Transition of Mixed Micelles of EO₂₀PO₆₈EO₂₀ Triblock Copolymer (P123) and Nonionic Surfactant (C₁₂EO₆) Chiral Ordering and Conformational Dynamics for a Class of Oligo-phenylene-ethynylenes on Au(111) Location of Spectroscopic Probes in Self-Aggregating Assemblies. II. The Location of Pyrene and Other Probes in Sodium Dodecyl Sulfate Micelles Electrostatic Attraction between DNA and a Cationic Surfactant Aggregate. The Screening Effect of Salt Dielectric Spectroscopy of Hydrogen Bond Dynamics and Microheterogenity of Water + Dioxane Mixtures Dimensional Analysis of Chronoamperometry: Proof and Verification of Cottrellian Behavior of Systems with Composition-Dependent Diffusion Coefficients How Sensitive Are Nanosecond Molecular Dynamics Simulations of Proteins to Changes in the Force Field? Rotational Diffusion of Organic Solutes in Surfactant-Block Copolymer Micelles: Role of Electrostatic Interactions and Micellar Hydration Effect of Additives on Swelling of Covalent DNA Gels Melting of Orbital Ordering in KMg_xCu₁_-_xF₃ Solid Solution On the Performance of DFT and Interatomic Potentials in Predicting the Energetics of (Three-Membered Ring-Containing) Siliceous Materials Theoretical Study of the Catalytic Mechanism and Metal-Ion Dependence of Peptide Deformylase Conductivities, Volumes, Fluorescence, and Aggregation Behavior of Ionic Liquids [C₄mim][BF₄] and [C_nmim]Br (n = 4, 6, 8, 10, 12) in Aqueous Solutions Dependence of the Critical Temperature on Molecular Parameters Aqueous Urea Solutions: Structure, Energetics, and Urea Aggregation Cooperative Hydrogen Bonds of Macromolecules. 3. A Model Study of the Proximity Effect Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation Computational Investigation on the Desensitizing Mechanism of Graphite in Explosives versus Mechanical Stimuli: Compression and Glide H and Other Transfers in Enzymes and in Solution: Theory and Computations, a Unified View. 2. Applications to Experiment and Computations Solvation Structure of Li⁺ in Concentrated LiPF₆-Propylene Carbonate Solutions Pressure Dependence of the Contact Angle Orientation-Resolving Pulsed Electron Dipolar High-Field EPR Spectroscopy on Disordered Solids: I. Structure of Spin-Correlated Radical Pairs in Bacterial Photosynthetic Reaction Centers Tunable Filtering of Chemical Signals in a Simple Nanoscale Reaction-Diffusion Network Electrostatic versus Nonelectrostatic Effects in DNA Sequence Discrimination by Divalent Ions Mg²⁺ and Mn²⁺ Site-Specific Dynamics of Strands in ss- and dsDNA As Revealed by Time-Domain Fluorescence of 2-Aminopurine Photoresponsive Viscosity and Host-Guest Association in Aqueous Mixtures of Poly-Cyclodextrin with Azobenzene-Modified Poly(acrylic)acid Is the Peptide Bond Formation Activated by Cu²⁺ Interactions? Insights from Density Functional Calculations Molecular Simulation of Guanidinium-Based Ionic Liquids "Tetrahedrality" and the Relationship between Collective Structure and Radial Distribution Functions in Liquid Water Double-Layer in Ionic Liquids: Paradigm Change? Rigid Films of an Anionic Porphyrin and a Dialkyl Chain Surfactant Natural DNA Mixed with Trehalose Persists in B-Form Double-Stranding Even in the Dry State Near-Infrared Fluorescence Imaging with Water-Soluble Lead Salt Quantum Dots Novel Thermoresponsive and pH-Responsive Aggregates from Self-Assembly of Triblock Copolymer PSMA-b-PNIPAAm-b-PSMA A Solid-State NMR Study of Hydrogen-Bonding Networks and Ion Dynamics in Benzimidazole Salts Architecture of Macromolecular Network of Soft Functional Materials: from Structure to Function The Three-Dimensional Structure of Water Confined in Nanoporous Vycor Glass Theoretical Modeling of Hydroxyl-Radical-Induced Lipid Peroxidation Reactions On the Stability of (Highly Aggregated) Polyelectrolyte Complexes Containing a Charged-block-Neutral Diblock Copolymer Breaking of the Supercooled State of Water by a Nanocavity with Disordered Atomic Configuration I: Freezing Behavior of Sorbed Water into Polymethylmethacrylate Film As Examined by Fourier Transform Infrared Spectroscopy Dynamic Interfacial Dilational Properties of Hydroxy-Substituted Alkyl Benzenesulfonates Berberine Alkaloid as a Sensitive Fluorescent Probe for Bile Salt Aggregates Conductivity Spectra of Polyphosphazene-Based Polyelectrolyte Multilayers A Transition Path Sampling Study of the Reaction Catalyzed by the Enzyme Chorismate Mutase An ab Initio Investigation of the Interactions Involving the Aromatic Group of the Set of Fluorinated N-(4-Sulfamylbenzoyl)benzylamine Inhibitors and Human Carbonic Anhydrase II Donor-Acceptor Distance-Dependence of Photoinduced Electron-Transfer Rate in Flavoproteins Ruthenium(II) Trisbipyridine Functionalized Gold Nanorods. Morphological Changes and Excited-State Interactions Calculating the Equation of State Parameters and Predicting the Spinodal Curve of Isotactic Polypropylene/Poly(ethylene-co-octene) Blend by Molecular Dynamics Simulations Combined with Sanchez-Lacombe Lattice Fluid Theory Sulfur-Containing Hetero-Calix[4]pyrroles as Mercury(II) Cation-Selective Receptors: Thermodynamic Aspects Direct Visualization of a Self-Organized Multilayer Film of Low T_g Diblock Copolymer Micelles A Cationic Fluorocarbon Surfactant DEFUMACl and Its Mixed Systems with Cationic Surfactants: ¹⁹F NMR and Surface Tension Study Excitation Wavelength Dependence of Solvation Dynamics in a Supramolecular Assembly: PEO-PPO-PEO Triblock Copolymer and SDS Studies on the Conformation of a Polyelectrolyte in Solution: Local Conformation of Cucumber Green Mottle Mosaic Virus RNA Compared with Tobacco Mosaic Virus RNA Facile Synthesis and Intrinsic Conductivity of Novel Pyrrole Copolymer Nanoparticles with Inherent Self-Stability Effect of a Reduced Mobility Layer on the Interplay between Molecular Relaxations and Diffusion-Limited Crystallization Rate in Ultrathin Polymer Films Molecular Dynamics Characterization of the Structures and Induction Mechanisms of a Reverse Phenotype of the Tetracycline Receptor An Explicit Relationship between the Dielectric Anisotropy and the Average Electric Field Gradient in Nematic Solvents Backbone Motions of Free and Pheromone-Bound Major Urinary Protein I Studied by Molecular Dynamics Simulation Why Does Kevlar Decompose, while Nomex Does Not, When Treated with Aqueous Chlorine Solutions? Charging and Aggregation of Positively Charged Latex Particles in the Presence of Anionic Polyelectrolytes Two Liquid Phases of Water in the Deeply Supercooled Region and Their Roles in Crystallization and Formation of LiCl Solution Interfacial Electron Transfer in Metal Cyanide-Sensitized TiO₂ Nanoparticles Complexes of Polyelectrolyte-Neutral Double Hydrophilic Block Copolymers with Oppositely Charged Surfactant and Polyelectrolyte Direct Evidence of Layer-by-Layer Assembly of Polyelectrolyte Multilayers on Soft and Porous Temperature-Sensitive PNiPAM Microgel Using Fluorescence Correlation Spectroscopy Kinetics of the Electron Self-Exchange and Electron-Transfer Reactions of the (Trimethylammonio)methylferrocene Host-Guest Complex with Cucurbit[7]uril in Aqueous Solution Immobilization of Hexokinase onto Chitosan Decorated Particles Mechanisms for Fluorescence Depolarization in Dendrimers Effect of Temperature and Water Content on the Shear Viscosity of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide As Studied by Atomistic Simulations A Monte Carlo Study of Weak Polyampholytes: Stiffness and Primary Structure Influences on Titration Curves and Chain Conformations Layer-by-Layer Assembled Membranes of Protonated 18-Azacrown-6 and Polyvinylsulfate and Their Application for Highly Efficient Anion Separation Stacking Effects on Local Structure in RNA: Changes in the Structure of Tandem GA Pairs when Flanking GC Pairs are Replaced by isoG-isoC Pairs Intermolecular Interactions and Dynamics of Room Temperature Ionic Liquids That Have Silyl- and Siloxy-Substituted Imidazolium Cations Interpolymer Complexes Based on the Core/Shell Micelles. Interaction of Polystyrene-block-poly(methacrylic acid) Micelles with Linear Poly(2-vinylpyridine) in 1,4-Dioxane Water Mixtures and in Aqueous Media-Strand Reorganization within Aggregates of Human Transthyretin(105-115) Peptide Hofmeister Salt Effects on Surface Tension Arise from Partitioning of Anions and Cations between Bulk Water and the Air-Water Interface Visualization of Different Pathways of DNA Release from Interpolyelectrolyte Complex Interaction of Guanine, Its Anions, and Radicals with Lysine in Different Charge States Influence of the Substituted Side Group on the Molecular Structure and Electronic Properties of TPP and Related Implications on Organic Zeolites Use Symmetry Selection in Artificial DNA Base Pairs Thermoresponsive Triblock Copolymer Aggregates Investigated by Laser Light Scattering Interaction of Urea with Pluronic Block Copolymers by ¹H NMR Spectroscopy Replica Exchange with Solute Tempering: Efficiency in Large Scale Systems Fabrication of "Tadpole"-like Magnetite/Multiwalled Carbon Nanotube Heterojunctions and Their Self-Assembly under External Magnetic Field Multichromophoric Förster Resonance Energy Transfer from B800 to B850 in the Light Harvesting Complex 2: Evidence for Subtle Energetic Optimization by Purple Bacteria Unusual Spin Transition Behavior in 2,6-Bis((pyrazol-3-yl)-pyridine) Iron(II)-bis-oxalato-platinate(II) Folding of the 25 Residue A(12-36) Peptide in TFE/Water: Temperature-Dependent Transition from a Funneled Free-Energy Landscape to a Rugged One Fluorescence Probing of Temperature-Dependent Dynamics and Friction in Ionic Liquid Local Environments Atomistic Mechanisms of Phase Separation and Formation of Solid Solutions: Model Studies of NaCl, NaCl-NaF, and Na(Cl_1-_xBr_x) Crystallization from the Melt Origins of Cooperative Noncovalent Host-Guest Chemistry in Mixed Valence Complexes Thermodynamic Characterization of Rare Earth Salts of Strong Polyacid Copolymers Effect of Pressure on the Selectivity for the Esterification of Ethylene Glycol with Propionic Acid in Supercritical CO₂ pH-Dependent Phase Behavior of Carbohydrate-Based Gemini Surfactants. The Effects of Carbohydrate Stereochemistry, Head Group Hydrophilicity, and Nature of the Spacer Photoinduced Electron Transfer between the Cationic Complexes Ru(NH₃)₅pz²⁺ and trans-RuCl([15]aneN₄)NO²⁺ Mediated by Phosphate Ion: Visible Light Generation of Nitric Oxide for Biological Targe Influence of Changes in Water Properties on Reactivity in Strongly Acidic Microemulsions Structural Isotopic Effects in the Smallest Chiral Amino Acid: Observation of a Structural Phase Transition in Fully Deuterated Alanine Contrasts in the 77 K Emission Spectra, Structures, and Dynamics of Metal-to-Metal and Metal-to-Ligand Charge-Transfer Excited States Triplet Formation of 4-Thiothymidine and Its Photosensitization to Oxygen Studied by Time-Resolved Thermal Lensing Technique Theoretical Prediction of the p53 Gene Mutagenic Mechanism Induced by trans-4-Hydroxy-2-nonenal Dielectric Saturation of the Ion Hydration Shell and Interaction between Two Double Helices of DNA in Mono- and Multivalent Electrolyte Solutions: Foundations of the -Modified Poisson-B Mixed Saturated-Unsaturated Alkyl-Chain Assemblies: Solid Solutions of Zinc Stearate and Zinc Oleate Evolution of Composition, Molar Mass, and Conductivity during the Free Radical Copolymerization of Polyelectrolytes Three-Centers Models for Electron Transfer through a Bridge. 1. Potential Energy Surfaces Time-Domain Calculations of the Infrared and Polarized Raman Spectra of Tetraalanine in Aqueous Solution Ultrafast Dynamics and Excited State Spectra of Open-Chain Carotenoids at Room and Low Temperatures Enhanced Mechanical Stability of Microtubules Polymerized with a Slowly Hydrolyzable Nucleotide Analogue Nuclear Magnetic Resonance Study of the Dynamics of Imidazolium Ionic Liquids with -CH₂Si(CH₃)₃ vs -CH₂C(CH₃)₃ Substituents SO₂ Gas Separation Using Supported Ionic Liquid Membranes Charge Transfer Absorption for -Conjugated Polymers and Oligomers Mixed with Electron Acceptors Dynamics of Water Molecules in the Active-Site Cavity of Human Cytochromes P450 Origin of Enhanced Activity in Palladium Alloy Electrocatalysts for Oxygen Reduction Reaction Circular Differential Scattering of Light in Films of Chiral Polyfluorene Net Charge and Electrophoretic Mobility of Lysozyme Charge Ladders in Solutions of Nonionic Surfactant Polyion Complex Nanomaterials from Block Polyelectrolyte Micelles and Linear Polyelectrolytes of Opposite Charge: 1. Solution Behavior Structure and Orientation of the Imidazolium Cation at the Room-Temperature Ionic Liquid/SiO₂ Interface Measured by Sum-Frequency Vibrational Spectroscopy Loading Polyelectrolytes onto Porous Microspheres: Impact of Molecular and Electrochemical Parameters Multifrequency EPR Studies on the Mn(II) Centers of Oxalate Decarboxylase Solvent-Driven Multiply Configurable On/Off Fluorescent Indicator of the pH Window: A Diethylenetriamine Bearing Two End Pyrene Fragments Choline Saccharinate and Choline Acesulfamate: Ionic Liquids with Low Toxicities Energetics and Thermodynamic Stability of the Mixed Valence Ytterbium Germanides Electronic Excitations in Synthetic Eumelanin Aggregates Probed by Soft X-ray Spectroscopies Inverse Temperature-Dependent Pathway of Cellulose Decrystallization in Trifluoroacetic Acid Short-Range Order in Liquid Aluminum Chloride: Ab Initio Molecular Dynamics Simulations and Quantum-Chemical Calculations Kinetics of Formation and Dissociation of Aquocobalt(III) Complexes with Some Carboxylic Acids in Acid Perchlorate Solution Car-Parrinello Molecular Dynamics Study of Anharmonic Systems: A Mannich Base in Solution Preferential Solvation in Urea Solutions at Different Concentrations: Properties from Simulation Studies Influence of Acrylate Arm Topology on Phase Diagrams of Mixtures of Multiarm Acrylate Photocurative Monomers and Nematic Liquid Crystals Liquid Mixtures of Xenon with Fluorinated Species: Xenon + Sulfur Hexafluoride NaOH Concentration Effect on the Oriented Attachment Growth Kinetics of ZnS Quantitative Link between Single-Particle Dynamics and Static Structure of Supercooled Liquids Relaxation Effect on the Onsager Coefficients of Mixed Strong Electrolytes in the Mean Spherical Approximation Observation of Three Behaviors in Confined Liquid Water within a Nanopool Hosting Proton-Transfer Reactions Experimental Study of the Ferroelastic Phase Transition in Urea/n-Heptadecane Composite Simultaneous Binding of Minor Groove Binder and Intercalator to Dodecamer DNA: Importance of Relative Orientation of Donor and Acceptor in FRET Probing the Effect of Local Structure on the Thermodynamic Redox Properties of V⁺⁵: A Comparison of V₂O₅ and Mg₃(VO₄)₂ Pressure-Dependent Diffusion Coefficients and Haven Ratios in Cation-Conducting Glasses Oxygen-Release/Storage Properties of Ce_0.5M_0.5O₂ (M = Zr, Hf) Oxides: Interplay of Crystal Chemistry and Electronic Structure An Experimental and Theoretical Study of the Formation of Nanostructures of Self-Assembled Cyanuric Acid through Hydrogen Bond Networks on Graphite Mechanism of Nitrite Reduction at T₂Cu Centers: Electronic Structure Calculations of Catalysis by Copper Nitrite Reductase and by Synthetic Model Compounds Tyrosyl Rotamer Interconversion Rates and the Fluorescence Decays of N-Acetyltyrosinamide and Short Tyrosyl Peptides Amphiphilic Block Copolymer Nanotubes and Vesicles Stabilized by Photopolymerization Ab Initio Folding of Albumin Binding Domain from All-Atom Molecular Dynamics Simulation Hydrogen-Abstracted Adenine-Thymine Radicals with Interesting Transferable Properties NMR Solvent Shifts of Adenine in Aqueous Solution from Hybrid QM/MM Molecular Dynamics Simulations Interfacial Water Structure Controls Protein Conformation Theoretical Study of -84 Phycocyanobilin Chromophore from the Thermophilic Cyanobacterium Synechococcus elongatus Equilibrium States of Self-Assembly Systems: Monte Carlo Simulations Lateral Mobility of Polyelectrolyte Chains in Multilayers Electrochemistry, Spectroscopy, and Electrogenerated Chemiluminescence of Some Star-Shaped Truxene-Oligofluorene Compounds Highly Luminescent Zinc(II)-Bis(8-hydroxyquinoline) Complex Nanorods: Sonochemical Synthesis, Characterizations, and Protein Sensing Linking Phase Behavior and Reversible Colloidal Aggregation at Low Concentrations: Simulations and Stochastic Mean Field Theory The Influence of Secondary Interactions during the Formation of Polyelectrolyte Multilayers: Layer Thickness, Bound Water and Layer Interpenetration Osmotic and Volume Properties of Stereoregular Poly(methacrylic acids) in Aqueous Solution: Role of Intermolecular Association Phase Behavior of Aqueous Polyion-Surfactant Ion Complex Salts: Effects of Polyion Charge Density Counterion Condensation on Charged Spheres, Cylinders, and Planes Aggregative Growth of Silicalite-1 Conservation of Order, Disorder, and "Crystallinity" during Anion-Exchange Reactions among Layered Double Hydroxides (LDHs) of Zn with Al Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator: Roles of Helix 12 in the Coactivator Binding Mechanism Effect of Intermolecular Hydrogen Bonding on Low-Surface-Energy Material of Poly(vinylphenol) Computer Simulations and Analysis of Structural and Energetic Features of Some Crystalline Energetic Materials Measuring Coexisting Densities from a Two-Phase Molecular Dynamics Simulation by Voronoi Tessellations Structural, Electronic, and Optical Properties of Oxygen Defects in Zn₃N₂ Interface between Ionic and Nonionic Liquids: Theoretical Study Polymerization at the Alkylthiolate-Au(111) Interface Ge-O Coordination in Cesium Germanate Glasses Application of Hole Theory to Define Ionic Liquids by their Transport Properties Calorimetric Determination of Surfactant/Polyelectrolyte Binding Isotherms Pulsed and Continuous Wave Acrylic Acid Radio Frequency Plasma Deposits: Plasma and Surface Chemistry Single-Molecule Electrophoresis of -Hairpin Peptides by Electrical Recordings and Langevin Dynamics Simulations Diffusion of Liquid Domains in Lipid Bilayer Membranes The Effect of Charge on the Volume Change of DNA Binding with Intercalator DAPP Diffusion in a Sol-Gel-Derived Medium with a View toward Biosensor Applications Suppression of Spinel Formation to Induce Reversible Thermal Behavior in the Layered Double Hydroxides (LDHs) of Co with Al, Fe, Ga, and In Ion-Specific Swelling of Poly(styrene sulfonic acid) Hydrogel A Comprehensive Description of Chemical Association Effects on Second Derivative Properties of Alcohols through a SAFT-VR Approach C₇₈ Cage Isomerism Defined by Trimetallic Nitride Cluster Size: A Computational and Vibrational Spectroscopic Study A Comparative Study of Carboxy Myoglobin in Saccharide-Water Systems by Molecular Dynamics Simulation Tethered Bilayer Lipid Membranes Studied by Simultaneous Attenuated Total Reflectance Infrared Spectroscopy and Electrochemical Impedance Spectroscopy Cell Models for the Primary Electroviscous Effect Electrodeposition of Al in 1-Butyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)amide and 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide Ionic Liquids: In Situ STM and EQCM Studies^{-Lactoglobulin in the Presence of n-Octyl-, Decyl-, and Dodecyldimethylphosphine Oxides} NMR Investigation of the Electrostatic Effect in Binding of a Neuropeptide, Achatin-I, to Phosphatidylcholine Bilayers Preparation and Characterization of Tungsten Carbide Confined in the Channels of SBA-15 Mesoporous Silica Salting-Out Effect Induced by Temperature Cycling on a Water/Nonionic Surfactant/Oil System Single Particle Tracking of Complex Diffusion in Membranes: Simulation and Detection of Barrier, Raft, and Interaction Phenomena Dye-Exchange Dynamics in Micellar Solutions Studied by Fluorescence Correlation Spectroscopy A Kinetic and Thermodynamic Study of the Glycosidic Bond Cleavage in Deoxyuridine Nonadiabatic, Short-Range, Intramolecular Electron Transfer from Ruthenium(II) to Cobalt(III) Complexes Changes in the Standard Transformed Thermodynamic Properties of Enzyme-Catalyzed Reactions with Ionic Strength Prenematic Behavior of the Electric-Field-Induced Increment of the Basic Thermodynamic Quantities of Isotropic Mesogenic Liquids of Different Polarity A Perturbation Method for the Ornstein-Zernike Equation and the Generic van der Waals Equation of State for a Square Well Potential Model Crystallization of a Polypropylene Terpolymer Made by a Ziegler-Natta Catalyst: Formation of -phase Free Pyrene Probes in Gel and Fluid Membranes: Perspective through Atomistic Simulations Effect of Adsorption on the Surface Tensions of Solid-Fluid Interfaces Anisotropic United Atom Model Including the Electrostatic Interactions of Benzene Water-Mediated Electron Transfer between Protein Redox Centers Crystal Structure and Electron Density of -Silicon Nitride: Experimental and Theoretical Evidence for the Covalent Bonding and Charge Transfer Electric Field Poled Polymeric Nonlinear Optical Systems: Molecular Dynamics Simulations of Poly(methyl methacrylate) Doped with Disperse Red Chromophores Adsorption of a Binary Mixture of Adhesive Fluids in Planar Pores: A Monte Carlo Study Protein-Protein Interactions Studied by EPR Relaxation Measurements: Cytochrome c and Cytochrome c Oxidase Phased Fiber Growth in a Peptide Conjugate: Aggregation and Disaggregation Studies Blends of POSS-PEO(n=4)₈ and High Molecular Weight Poly(ethylene oxide) as Solid Polymer Electrolytes for Lithium Batteries Met-myoglobin Association in Dilute Solution during Pressure-Induced Denaturation: an Analysis at pH 4.5 by High-Pressure Small-Angle X-ray Scattering Protonation of the Chromophore in the Photoactive Yellow Protein Molecular Dynamics Study of Ethanolamine as a Pure Liquid and in Aqueous Solution Evolution of Photoluminescence across Dimensionality in Lanthanide Silicates Fluorescence Study of the Fluidity and Cooperativity of the Phase Transitions of Zwitterionic and Anionic Liposomes Confined in Sol-Gel Glasses Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Enzyme Catalysis: The Case of Histone Lysine Methyltransferase SET7/9 Conformational Changes of Poly(N-isopropylacrylamide) Chains at Air/Water Interface: Effects of Temperature, Compression Rate, and Packing Density Photodynamic Properties of Dipeptide-Modified Hypocrellin B Derivatives: The Role of Tyrosine and Tryptophan Groups Study on Synthesis and Electrochemical Properties of a Novel Ferrocene-Based Compound and Its Application in Anion Recognition Photochemistry of Visual Pigment Chromophore Models by Ab Initio Molecular Dynamics Why Does a Reduction in Hydrogen Bonding Lead to an Increase in Viscosity for the 1-Butyl-2,3-dimethyl-imidazolium-Based Ionic Liquids? Elemental Analysis within the Electrical Double Layer Using Total Reflection X-ray Fluorescence Technique Effect of Temperature and Pressure on Surface Tension of Polystyrene in Supercritical Carbon Dioxide Reversible Interchange of Charge-Transfer versus Electron-Transfer States in Organic Electron Transfer via Cross-Exchanges between Diamagnetic (Donor/Acceptor) Dyads Dimerization and Polymerization of Isoprene at High Pressures Theoretical Assessment of Naphazoline Redoxchemistry and Photochemistry Mechanistic Aspects of the Solid-State Transformation of Ammonium Cyanate to Urea at High Pressure Hydrogen Dynamics in Na₃AlH₆: A Combined Density Functional Theory and Quasielastic Neutron Scattering Study Reorganization Energy of the Cu_A Center in Purple Azurin: Impact of the Mixed Valence-to-Trapped Valence State Transition The Dielectric Response of Room-Temperature Ionic Liquids: Effect of Cation Variation An Electrochemical Study of the Oxidation of Hydrogen at Platinum Electrodes in Several Room Temperature Ionic Liquids Polarization Relaxation in an Ionic Liquid Confined between Electrified Walls Dynamics of H₂O and Na⁺ in Nafion Membranes Electrostatic Interactions of a Neutral Dipolar Solute with a Fused Salt: A New Model for Solvation in Ionic Liquids Coupling of Replica Exchange Simulations to a Non-Boltzmann Structure Reservoir Improved Whitten-Rabinovitch Approximation for the Rice-Ramsperger-Kassel-Marcus Calculation of Unimolecular Reaction Rate Constants for Proteins A Tryptophan Rotamer Located in a Polar Environment Probes pH-Dependent Conformational Changes in Bovine -Lactoglobulin A Er-Doped Lead Borate Glasses and Transparent Glass Ceramics for Near-Infrared Luminescence and Up-Conversion Applications Metastable Crystalline Lamella of Cetylpyridinium Chloride in the Krafft Transition Nonasymptotic Critical Behavior of a Ternary Ionic System Temperature Dependence of Looping Rates in a Short Peptide Structure and Raman Spectrum of Clavulanic Acid in Aqueous Solution Stability of Nucleic Acid Base Pairs in Organic Solvents: Molecular Dynamics, Molecular Dynamics/Quenching, and Correlated Ab Initio Study Multiple Steps and Critical Behaviors of the Binding of Calcium to Alginate Electrophoresis of Two Identical Rigid Spheres in a Charged Cylindrical Pore Complexation of Phosphine Ligands with Peracetylated -Cyclodextrin in Supercritical Carbon Dioxide: Spectroscopic Determination of Equilibrium Constants Bond Energy Prediction of Curie Temperature of Lithium Niobate Crystals Proton Tunneling in Aromatic Amine Dehydrogenase is Driven by a Short-Range Sub-Picosecond Promoting Vibration: Consistency of Simulation and Theory with Experiment Controlling Electron Transfer Dynamics in Donor-Bridge-Acceptor Molecules by Increasing Unpaired Spin Density on the Bridge Photolysis of Methylcobalamin: Identification of the Relevant Excited States Involved in Co-C Bond Scission Thermal Decomposition of Glycidyl Azide Polymer Studied by Synchrotron Photoionization Mass Spectrometry Membrane-Forming Properties of Pseudoglyceryl Backbone Based Gemini Lipids Possessing Oxyethylene Spacers GBr⁶: A Parameterization-Free, Accurate, Analytical Generalized Born Method Determination of Critical Indices by "Slow" Spectroscopy: NMR Shifts by Statistical Thermodynamics and Density Functional Theory Calculations Calculation of the Microscopic and Macroscopic Linear and Nonlinear Optical Properties of Liquid Acetonitrile. II. Local Fields and Linear and Nonlinear Susceptibilities in Quadrupolar Approximation Molecular Modeling Simulations to Predict Compatibility of Poly(vinyl alcohol) and Chitosan Blends: A Comparison with Experiments Characterization of the Ability of CO₂ To Act as an Antisolvent for Ionic Liquid/Organic Mixtures Polymerization of Aniline on Polyaniline Membranes Drifting Undulations in an Achiral Smectic C Liquid Crystal Driven by a Static Electric Field Quantification of Sudden Light-Induced Polarization in Bacteriorhodopsin by Optical Rectification Ab Initio Modeling of CW-ESR Spectra of the Double Spin Labeled Peptide Fmoc-(Aib-Aib-TOAC)₂-Aib-OMe in Acetonitrile Constrained Equilibrium as a Tool for Characterization of Deformable Porous Media Inherent Structure Analysis of Protein Folding Vibrational Assignment of the 4-Hydroxycinnamyl Chromophore in Photoactive Yellow Protein Physicochemical Studies on Pepsin-CTAB Interaction: Energetics and Structural Changes Photodynamic Properties of Hypocrellin A, Complexes with Rare Earth Trivalent Ions: Role of the Excited State Energies of the Metal Ions Hot Spot Occlusion from Bulk Water: a Comprehensive Study of the Complex between the Lysozyme HEL and the Antibody FVD1.3 Solid-State ³¹P NMR Spectroscopy of Precipitated Guanine Nucleotide-Binding Protein Ras in Complexes with Its Effector Molecules Raf Kinase and RalGDS Experimental Evidence of the Electrostatic Contribution to the Bending Rigidity of Charged Membranes Catalytic Activity Tuning of a Biomimetic HO-Fe^V=O Oxidant for Methane Hydroxylation by Substituents on Aromatic Rings: Theoretical Study A Lattice Protein with an Amyloidogenic Latent State: Stability and Folding Kinetics Thermodynamic Description of the Interactions between Lipids in Ternary Langmuir Monolayers: the Study of Cholesterol Distribution in Membranes Diffusiophoresis of Concentrated Suspensions of Spherical Particles with Distinct Ionic Diffusion Velocities Interfacial Behavior of N-Nitrosodiethylamine/Bovine Serum Albumin Complexes at the Air-Water and the Chloroform-Water Interfaces by Axisymmetric Drop Tensiometry Fluid Density Profile Transitions and Symmetry Breaking in a Closed Nanoslit Reaction Dynamics of Excited Ketoprofen with Triethylamine Search of Nature of Planar Chirality for Pendent Benzodiazacoronands in the Solid State: NMR, X-ray, and DFT Studies Polymer Structure and the Compensation Effect of the Diffusion Pre-Exponential Factor and Activation Energy of a Permeating Solute Difference in Lower Critical Solution Temperature Behavior between Random Copolymers and a Homopolymer Having Solvatophilic and Solvatophobic Structures in an Ionic Liquid Micellization of Telechelic Associative Polymers: Self-Consistent Field Modeling and Comparison with Scaling Concepts An Approximate Method in Using Molecular Mechanics Simulations To Study Slow Protein Conformational Changes Mixed Langmuir and Langmuir-Blodgett Films of a Proton Sponge and a Fatty Acid: Influence of the Subphase Nature on the Interactions between the Two Components From Mesoscale Back to Atomistic Models: A Fast Reverse-Mapping Procedure for Vinyl Polymer Chains Thermal Stability of Humicola insolens Cutinase in aqueous SDS A Critique of Some Recent Suggestions to Correct the Kirkwood-Buff Integrals Water and Polymer Dynamics in Chemically Cross-Linked Hydrogels of Poly(vinyl alcohol): A Molecular Dynamics Simulation Study Melting and Freezing Behaviors of Prototype Ionic Liquids, 1-Butyl-3-methylimidazolium Bromide and Its Chloride, Studied by Using a Nano-Watt Differential Scanning Calorimeter Diffusion of Methanol in Zeolite NaY: A Molecular Dynamics Study Neutral and Charged 1-Butyl-3-methylimidazolium Triflate Clusters: Equilibrium Concentration in the Vapor Phase and Thermal Properties of Nanometric Droplets Various Crystalline Morphology of Poly(butylene Succinate-co-butylene Adipate) in Its Miscible Blends with Poly(vinylidene Fluoride) Glass Transition Dynamics and Boiling Temperatures of Molecular Liquids and Their Isomers Controlled Shrinkage and Re-expansion of a Single Aqueous Droplet inside an Optical Vortex Trap Physicochemical Properties of Nitrile-Functionalized Ionic Liquids Molecular Dynamics Simulation of Nanostructural Organization in Ionic Liquid/Water Mixtures Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator Accurate Single Molecule FRET Efficiency Determination for Surface Immobilized DNA Using Maximum Likelihood Calculated Lifetimes Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 3. Calculation and Parameterization of the Potentials of Mean Force of Pairs of Identical Hydrophobic Side Chains Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 2. Tests with Simple Spherical Systems Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 1. Approximate Expression for the Free Energy of Hydrophobic Association Based on a Gaussian-Overlap Model How Do Size-Expanded DNA Nucleobases Enhance Duplex Stability? Computational Analysis of the Hydrogen-Bonding and Stacking Ability of xDNA Bases Vibrational Spectroscopy and Dynamics of Azide Ion in Ionic Liquid and Dimethyl Sulfoxide Water Mixtures Two-Dimensional Infrared Investigation of N-Acetyl Tryptophan Methyl Amide in Solution Single-Chain Compaction of Long Duplex DNA by Cationic Nanoparticles: Modes of Interaction and Comparison with Chromatin Nanoscale Segregation in Room Temperature Ionic Liquids Interaction of Adenine Adducts with Thymine: A Computational Study Simulation of the Electron Transfer between the Tetraheme Subunit and the Special Pair of the Photosynthetic Reaction Center Using a Microstate Description Computer Simulation of Methane Hydrate Cage Occupancy Liquid Phase Behavior of Perfluoroalkylalkane Surfactants Design and Interfacial Assembly of a New Series of Gemini Amphiphiles with Hydrophilic Poly(ethyleneamine) Spacers Tunneling and Classical Paths for Proton Transfer in an Enzyme Reaction Dominated by Tunneling: Oxidation of Tryptamine by Aromatic Amine Dehydrogenase Optical Properties of Emeraldine Salt Polymers from Ab Initio Calculations: Comparison with Recent Experimental Data Femtosecond/Picosecond Time-Resolved Fluorescence Study of Hydrophilic Polymer Fine Particles Picosecond Optical Thermometry of Protein in H₂O Hole Transfer Energetics in Structurally Distorted DNA: The Nucleosome Core Particle Properties of 1,8-Cineole: A Thermophysical and Theoretical Study Synthesis and Solution Behavior of Carbon Nanotubes Decorated with Amphiphilic Block Polyelectrolytes Rhodium-Catalyzed Hydroformylation of 1-Hexene in an Ionic Liquid: A Molecular Dynamics Study of the Hexene/[BMI][PF₆] Interface Ultrasonic Evidence of Hydrophobic Interactions. Effect of Ultrasound on Benzoin Condensation and Some Other Reactions in Aqueous Ethanol Magnetically Driven Colloidal Microstirrer Molecular Dynamics and Density Functional Studies of Substrate Binding and Catalysis of Arginine Deiminase Molecular Dynamics Simulations of the Melting Mechanisms of Perfect and Imperfect Crystals of Dimethylnitramine Conductivity-Viscosity-Structure: Unpicking the Relationship in an Ionic Liquid Polyunsaturation in Lipid Membranes: Dynamic Properties and Lateral Pressure Profiles Theoretical Study on CDK2 Inhibitors Using a Global Softness Obtained from the Density of States Pressure-Induced Reduction of Shielding for Improving Sonochemical Activity Metadynamics in Essential Coordinates: Free Energy Simulation of Conformational Changes First Principles Study of Coenzyme B₁₂. Crystal Packing Forces Effect on Axial Bond Lengths Theoretical Consideration of the Use of a Langmuir Adsorption Isotherm To Describe the Effect of Light Intensity on Electron Transfer in Photosystem II Mixed Micelle Formation and Solubilization Behavior toward Polycyclic Aromatic Hydrocarbons of Binary and Ternary Cationic-Nonionic Surfactant Mixtures Molecular Dynamics Study on the Solvent Dependent Heme Cooling Following Ligand Photolysis in Carbonmonoxy Myoglobin UV Raman Spatially Resolved Melting Dynamics of Isotopically Labeled Polyalanyl Peptide: Slow -Helix Melting Follows 3₁₀-Helices and nsted Acid Strength of Solid Acids Optimal Separation Sequence for Three-Component Mixtures Response of Ferrogels Subjected to an AC Magnetic Field Comment on "On the Accuracy of Force Fields for Predicting the Physical Properties of Dimethylnitramine" Monomer Exchange Kinetics, Radial Diffusion, and Hydrocarbon Chain Isomerization of Sodium Dodecylsulfate Micelles in Water A Molecular Dynamics Study of the Correlations between Solvent-Accessible Surface, Molecular Volume, and Folding State Separation of Benzene and Hexane by Solvent Extraction with 1-Alkyl-3-methylimidazolium Bis{(trifluoromethyl)sulfonyl}amide Ionic Liquids: Effect of the Alkyl-Substituent Length Differential Effects of Cholesterol, Ergosterol and Lanosterol on a Dipalmitoyl Phosphatidylcholine Membrane: A Molecular Dynamics Simulation Study Concentration Polarization at Langmuir Monolayer Deposition: The Role of Indifferent Electrolytes Counterion and Surface Density Dependence of the Adsorption Layer of Ionic Surfactants at the Vapor-Aqueous Solution Interface: A Computer Simulation Study Analysis of the Kinetics of Diffraction Efficiency during the Holographic Grating Recording in Azobenzene Functionalized Polymers High-resolution Electron Energy Loss Spectroscopy Study of O-Cu(410) Enhanced Fluorescence of Epicocconone in Surfactant Assemblies as a Consequence of Depth-Dependent Microviscosity Spherulitic Growth of Hen Egg-White Lysozyme Crystals Methane Activation on Pt and Pt₄: A Density Functional Theory Study Molecular Dynamics Simulations of trans-1,4,5,8-Tetranitro-1,4,5,8-tetraazadecalin-Based Polymer-Bonded Explosives Reducing Reaction of Fe₃O₄ in Nanoscopic Reactors of a-CNTs Novel Differential Refractometry Study of the Enzymatic Degradation Kinetics of Poly(ethylene oxide)-b-poly(-caprolactone) Particles Dispersed in Water Tailoring Wettability Change on Aligned and Patterned Carbon Nanotube Films for Selective Assembly Reaction between Diiodide Anion Radicals in Ionic Liquids Contrary Hydration Behavior of N-Isopropylacrylamide to its Polymer, P(NIPAm), with a Lower Critical Solution Temperature A Multisolute Osmotic Virial Equation for Solutions of Interest in Biology Solubility of CO₂ in Room Temperature Ionic Liquid [hmim][Tf₂N] NMR Determination of Smectic Ordering of Probe Molecules Chemoselective Nucleophilic Fluorination Induced by Selective Solvation of the S_N2 Transition State Polymorph Formation Studied by 3D Nucleation Simulations. Application to a Yellow Isoxazolone Dye, Paracetamol, and L-Glutamic Acid In Silico Prediction of Drug Solubility: 2. Free Energy of Solvation in Pure Melts In Silico Prediction of Drug Solubility: 1. Free Energy of Hydration Sum Frequency Generation Spectroscopic Studies on Phase Transitions of Phospholipid Monolayers Containing Poly(ethylene oxide) Lipids at the Air-Water Interface Factors Determining the Deriving Force of DNA Formation: Geometrical Differences of Base Pairs, Dehydration of Bases, and the Arginine Assisting Ultrafast Dynamics of Room Temperature Ionic Liquids after Ultraviolet Femtosecond Excitation Color-Tunable, Aggregation-Induced Emission of a Butterfly-Shaped Molecule Comprising a Pyran Skeleton and Two Cholesteryl Wings Synthesis of Carbon Encapsulated Magnetic Nanoparticles with Giant Coercivity by a Spray Pyrolysis Approach Biological Systems as Nanoreactors: Anomalous Small-Angle Scattering Study of the CdS Nanoparticle Formation in Multilamellar Vesicles Temporal Modulation of a Spatially Periodic Potential for Kinetically Governed Oriented Motion Van der Waals-Like Isotherms in a Confined Electrolyte by Spherical and Cylindrical Nanopores Nanoporous Crystal 12CaO·7Al₂O₃: A Playground for Studies of Ultraviolet Optical Absorption of Negative Ions Solvation Free Energy of Amino Acids and Side-Chain Analogues Discrimination between Single Escherichia coli Cells Using Time-Resolved Confocal Spectroscopy Role of the Coulombic Interaction in Ligand-Induced Biopolymer Aggregation Structure of Hydrophobic Hydration of Benzene and Hexafluorobenzene from First Principles Quantifying the Hydrophobic Effect. 1. A Computer Simulation-Molecular-Thermodynamic Model for the Self-Assembly of Hydrophobic and Amphiphilic Solutes in Aqueous Solution Quantifying the Hydrophobic Effect. 3. A Computer Simulation-Molecular-Thermodynamic Model for the Micellization of Ionic and Zwitterionic Surfactants in Aqueous Solution Interaction of the Acid Soap of Triethanolamine Stearate and Stearic Acid with Water Hofmeister Effects in Enzymatic Activity: Weak and Strong Electrolyte Influences on the Activity of Candida rugosa Lipase Nanostructural Organization and Anion Effects on the Temperature Dependence of the Optical Kerr Effect Spectra of Ionic Liquids Poly(ethylene glycol)-conjugated Phospholipids in Aqueous Micellar Solutions: Hydration, Static Structure, and Interparticle Interactions Ionic Liquids Based on Dicyanamide Anion: Influence of Structural Variations in Cationic Structures on Ionic Conductivity Biologically Inspired Path-Controlled Linear Locomotion of Polymer Gel in Air Do Proteins at Low Temperature Behave as Glasses? A Single-Molecule Study Unique Rate Expression for Glucose Production in C₄ Plants Molecular Dynamics and Continuum Electrostatics Studies of Inactivation in the HERG Potassium Channel Quantifying the Hydrophobic Effect. 2. A Computer Simulation-Molecular-Thermodynamic Model for the Micellization of Nonionic Surfactants in Aqueous Solution Binding of Intercalating and Groove-Binding Cyanine Dyes to Bacteriophage T5 Improved Calculation of Rotational Diffusion and Intrinsic Viscosity of Bead Models for Macromolecules and Nanoparticles NMR and Computational Studies of Chiral Discrimination by Amylose Tris(3,5-dimethylphenylcarbamate) Ab Initio Molecular Dynamics of Heme in Cytochrome c On the Response of an Ionic Liquid to External Perturbations and the Calculation of Shear Viscosity Theoretical Study of Sum-Frequency Vibrational Spectroscopy Off Electronic Resonance on Limonene Chiral Liquids Electron Dynamics at Polyacene/Au(111) Interfaces Synthesis and Mesophases of Glycerate Surfactants Interaction of Ovalbumin with Phospholipids Langmuir-Blodgett Film Oriented Attachment Kinetics for Ligand Capped Nanocrystals: Coarsening of Thiol-PbS Nanoparticles Small-Angle Neutron Scattering of Mixed Ionic Perfluoropolyether Micellar Solutions Calculation of the Bulk Modulus of Simple and Complex Crystals with the Chemical Bond Method Molecular Simulation of Cross-Nucleation between Polymorphs Temperature-Responsive Phase Transition of Polymer Vesicles: Real-Time Morphology Observation and Molecular Mechanism Catabolite Activator Protein in Aqueous Solution: A Molecular Simulation Study Surface-Assisted Photoalignment of Discotic Liquid Crystals by Nonpolarized Light Irradiation of Photo-Cross-Linkable Polymer Thin Films Liquid-Liquid Coexistence Surface for Lysozyme: Role of Salt Type and Salt Concentration Vibrational Analysis of Amino Acids and Short Peptides in Hydrated Media. I. L-glycine and L-leucine Molecular Interactions and CO₂-Philicity in Supercritical CO₂. A High-Pressure NMR and Molecular Modeling Study of a Perfluorinated Polymer in scCO₂ Exciton Coupling of Tetra(p-hydroxyphenyl)porphyrin Controlled by Substituents of Counterions in Triton X-100 Micellar Solution Dynamic Scaling and Slowing Down in Chemical Reactions of the Critical Triethylamine-Water System Nonlinear Response of a Batch BZ Oscillator to the Addition of the Anionic Surfactant Sodium Dodecyl Sulfate Self-Diffusion Coefficient of the Hard-Sphere Fluid: System Size Dependence and Empirical Correlations A Highly Selective, One-Pot Purification Method for Single-Walled Carbon Nanotubes Raman Dispersion and Intermolecular Interactions in Unsubstituted Thiophene Oligomers Long-Range Interactions between Soft Colloidal Particles in Slit-Pore Geometries Probing Polar Solvation Dynamics in Proteins: A Molecular Dynamics Simulation Analysis Mechanical and Transport Properties of the Poly(ethylene oxide)-Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations Changes in Electronic Structure upon Lithium Insertion into Fe₂(SO₄)₃ and Fe₂(MoO₄)₃ Investigated by X-ray Absorption Spectroscopy Heterogeneity of Water at the Phospholipid Membrane Interface Effects of Pulsed Ultrasound on the Adsorption of n-Alkyl Anionic Surfactants at the Gas/Solution Interface of Cavitation Bubbles Phase Transformations in Aqueous Low Molar Mass Poly(vinyl methyl ether) Solutions: Theoretical Prediction and Experimental Validation of the Peculiar Solvent Melting Line, Bimodal LCST, and (Adjacent) UCST Miscibility Gaps Study of the Interaction between a Nonyl Phenyl Ether and -Cyclodextrin: Declouding Nonionic Surfactant Solutions by Complexation A Two-Step Spin Transition with a Disordered Intermediate State in a New Two-Dimensional Coordination Polymer Effect of Ionic Liquids on the Aggregation Behavior of PEO-PPO-PEO Block Copolymers in Aqueous Solution Free-Radical Generation from Collapsing Microbubbles in the Absence of a Dynamic Stimulus Effects of Solute Electronic Polarizability on Solvation in a Room-Temperature Ionic Liquid Theoretical Study of the Phosphotriesterase Reaction Mechanism Series Approach to Modeling Ion Size Effects for Symmetric Electrolytes in the Diffuse Double Layer Calorimetric Analysis of Thermal Phase Transitions in Functionalized Microgels Silicon Nanotube Array/Gold Electrode for Direct Electrochemistry of Cytochrome c IR Spectrum of CH₃CN-BF₃ in Solid Neon: Matrix Effects on the Structure of a Lewis Acid-Base Complex B-N Distance Potential of CH₃CN-BF₃ Revisited: Resolving the Experiment-Theory Structure Discrepancy and Modeling the Effects of Low-Dielectric Environments Grafting and Polymer Formation on Silicon from Unsaturated Grignards: II. Aliphatic Precursors Study of Disorder in Different Phases of Tetratriacontane and a Binary Alkane Mixture, Using Vibrational Spectroscopy Low-Energy (3-24 eV) Electron Damage to the Peptide Backbone Shape, Size, and Structural Control of Reverse Micelles in Diglycerol Monomyristate Nonionic Surfactant System Effects of Liquid Bridge between Colloidal Spheres and Evaporation Temperature on Fabrication of Colloidal Multilayers Effects of Hydrogen-Bonding and Stacking Interactions with Amino Acids on the Acidity of Uracil Sharp Melting of Polymer-DNA Hybrids: An Associative Phase Separation Approach An Application of the Linear Isotherm Regularity (LIR) Surface Melting of Octamethylcyclotetrasiloxane Confined in Controlled Pore Glasses: Curvature Effects Observed by ¹H NMR Temperature Dependence of Hole Growth Kinetics in Aluminum-Phthalocyanine-Tetrasulfonate in Hyperquenched Glassy Water Structural Analysis of the Anti-Malaria Active Agent Chloroquine under Physiological Conditions Molecular Interaction and Energy Transfer between Human Serum Albumin and Polyoxometalates Secondary Structure Bias in Generalized Born Solvent Models: Comparison of Conformational Ensembles and Free Energy of Solvent Polarization from Explicit and Implicit Solvation Salting-Out Effects in Aqueous Ionic Liquid Solutions: Cloud-Point Temperature Shifts Elevation of Melting Temperature for Confined Palmitic Acid inside Cylindrical Nanopores Three-Dimensional Structure and Dynamics of a de Novo Designed, Amphiphilic, Metallo-Porphyrin-Binding Protein Maquette at Soft Interfaces by Molecular Dynamics Simulations Rapid-Scan Time-Resolved FT-IR Spectroelectrochemistry Studies on the Electrochemical Redox Process Structural Properties of Pure Simple Alcohols from Ethanol, Propanol, Butanol, Pentanol, to Hexanol: Comparing Monte Carlo Simulations with Experimental SAXS Data Solvent Release upon Ion Association from Entropy Data. II Effect of Glycation on the Structure and Dynamics of DNA: A Critical Spectroscopic Approach ³⁹K NMR of Solid Potassium Salts at 21 T: Effect of Quadrupolar and Chemical Shift Tensors Fluorescent Probes Alter Miscibility Phase Boundaries in Ternary Vesicles Computational Study on the Relative Acidity of Acetic Acid by the QM/MM Method Combined with the Theory of Energy Representation On the Copper(II) Ion Coordination by Prion Protein HGGGW Pentapeptide Model Anharmonic Effects in Ammonium Nitrate and Hydroxylammonium Nitrate Clusters Differential Ionic Permeation of DNA-Modified Electrodes Novel Porphyrin-Incorporated Hydrogels for Photoactive Intraocular Lens Biomaterials Structure-Activity Relationship of the Free-Radical-Scavenging Reaction by Vitamin E (-, -, Morphological Transitions in Model Membrane Systems by the Addition of Anesthetics Structural Evolution of Mixed Micelles Due to Interchain Complexation and Segregation Investigated by Laser Light Scattering Spin-Forbidden Ligand Binding to the Ferrous-Heme Group: Ab Initio and DFT Studies Effect of Cholesterol and Other Additives on Viscosity, Self-Diffusion Coefficient, and Intramolecular Movements of Oleic Acid Enhancement of Two-Photon Absorption Cross-Section in Macrocyclic Thiophenes with Cavities in the Nanometer Regime Electron Photodetachment from Iodide in Ionic Liquids through Charge-Transfer-to-Solvent Band Excitation On the Origin of the So-Called Nucleation Loop during Electropolymerization of Conducting Polymers Secondary Minimum Coagulation in Charged Colloidal Suspensions from Statistical Mechanics Methods Structural Description of the Na₂B₄O₇-Na₃AlF₆-TiO₂ System. 2. A Multinuclear NMR Approach of Melts and Solids Photoinduced Energy and Electron Transfer Processes in Hexapyropheophorbide a- Fullerene [C₆₀] Molecular Systems Energetics and Volume Changes in Electron Attachment to Pyrazine in Supercritical Xenon Diffusion and Structure of Water in Polymers Containing N-Vinyl-2-pyrrolidone Theoretical Study of the Cosolvent Effect on the Partial Molar Volume Change of Staphylococcal Nuclease Associated with Pressure Denaturation Structural Description of the Na₂B₄O₇-Na₃AlF₆-TiO₂ System. 1. IR and Raman Study of the Solidified Melts Surface Conductivity Reveals Counterion Condensation within Grafted Polyelectrolyte Layers Local Modifications of Single-Wall Carbon Nanotubes Induced by Bond Formation with Encapsulated Fullerenes Carbon-Nanotube-Enhanced Direct Electron-Transfer Reactivity of Hemoglobin Immobilized on Polyurethane Elastomer Film Electronic Excited States of Polynucleotides: A Study by Electroabsorption Spectroscopy Liquid Structure of the Urea-Water System Studied by Dielectric Spectroscopy Heat Capacity of Associated Systems. Experimental Data and Application of a Two-State Model to Pure Liquids and Mixtures Fatty-Acid Monolayers at the Nematic/Water Interface: Phases and Liquid-Crystal Alignment Effects of Organic Groups on Structure and Viscoelastic Properties of Organic-Inorganic Polysiloxane Hybrid System Photoinduced Electron-Transfer Reactions in Two Room-Temperature Ionic Liquids: 1-Butyl-3-methylimidazolium Hexafluorophosphate and 1-Octyl-3-methylimidazolium Hexafluorophosphate Ab Initio Study of the Two-Photon Circular Dichroism in Chiral Natural Amino Acids Optical Properties of N-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules: Comparison between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and Experiments Direct Electron Transfer Kinetics in Horseradish Peroxidase Electrocatalysis Use of Luminescence Probing for the Study of the Interaction of Polytitanasiloxane with Trivalent Rare Earth Ions Solvation of Uranium Hexachloro Complexes in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation in Two Liquids Tailoring Porous Silica Films through Supercritical Carbon Dioxide Processing of Fluorinated Surfactant Templates Morphologies and Bridging Properties of Graft Copolymers Nonequilibrium Liquid Crystalline Layered Phase Stabilized by Light Formation of Fractal-Like Structures Driven by Carbon Nanotubes-Based Collapsed Hollow Capsules Early Aggregation in Prion Peptide Nanostructures Investigated by Nonlinear and Ultrafast Time-Resolved Fluorescence Spectroscopy Stereodifferentiating Drug-Biomolecule Interactions in the Triplet Excited State: Studies on Supramolecular Carprofen/Protein Systems and on Carprofen-Tryptophan Model Dyads Instabilities in Block Copolymer Films Induced by Compressible Solvents Gram-Negative Outer and Inner Membrane Models: Insertion of Cyclic Cationic Lipopeptides Insights into Hofmeister Mechanisms: Anion and Degassing Effects on the Cloud Point of Dioctanoylphosphatidylcholine/Water Systems Characteristics of Wormlike Pentaoxyethylene Decyl Ether C₁₀E₅ Micelles Containing n-Dodecanol Origin of the Anomalous Two-Photon Absorption in Fluorescent Protein DsRed Cytochrome c₂ Exit Strategy: Dissociation Studies and Evolutionary Implications Dynamic Scaling of Polymer Gels Comprising Nanoparticles Microstructure of -Lactoglobulin/Pectin Coacervates Studied by Small-Angle Neutron Scattering Development of Cation/Anion "Interaction" Scales for Ionic Liquids through ESI-MS Measurements Hydrogen-Bonded Nucleic Acid Base Pairs Containing Unusual Base Tautomers: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels Linkage Effects of Chromium(III) Acetylacetonato Units on Chiral Induction of Liquid Crystal Phases Spontaneous Formation of Fractal Structures on Triglyceride Surfaces with Reference to Their Super Water-Repellent Properties Comment on "Analysis on Solvated Molecules with a New Energy Partitioning Scheme for Intra- and Intermolecular Interactions" Characterization and Catalytic Functionalities of Copper Oxide Catalysts Supported on Zirconia Fluorescence, Circular Dichroism, Light Scattering, and Microscopic Characterization of Vesicles of Sodium Salts of Three N-Acyl Peptides Mechanisms behind the Faceting of Catanionic Vesicles by Polycations: Chain Crystallization and Segregation Computational Approach to Nuclear Magnetic Resonance in 1-Alkyl-3-methylimidazolium Ionic Liquids Liquid-Structure Forces and Electrostatic Modulation of Biomolecular Interactions in Solution Comment on "Kinetics of Solute Adsorption at Solid/Solution Interfaces: A Theoretical Development of the Empirical Pseudo-First and Pseudo-Second Order Kinetic Rate Equations, Based on Applying the Statistical Rate Theory of Interfacial Transport" Binding Geometry and Photophysical Properties of DNA-Threading Binuclear Ruthenium Complexes Conformations of Banana-Shaped Molecules Studied by ²H NMR Spectroscopy in Liquid Crystalline Solvents Reply to "Comment on "Kinetics of Solute Adsorption at Solid/Solution Interfaces: A Theoretical Development of the Empirical Pseudo-First and Pseudo-Second Order Kinetic Rate Equations, Based on Applying the Statistical Rate Theory of Interfacial Transpor Are Diamond Nanoparticles Cytotoxic? Lateral Intermolecular Forces between Biomembrane Lipids in Two Dimensions: 1,2-Dipalmitin at the Heptane/Water Interface Compared with Phospholipids Microscopic Description of Elementary Growth Processes and Classification of Structural Defects in Pentacene Thin Films Cation- Interactions Stabilize the Structure of the Antimicrobial Peptide Indolicidin near Membranes: Molecular Dynamics Simulations Structural and Dynamic Properties of Concentrated Alkali Halide Solutions: A Molecular Dynamics Simulation Study Molecular and Thermal Diffusion Coefficients of Alkane-Alkane and Alkane-Aromatic Binary Mixtures: Effect of Shape and Size of Molecules High-Spin Radical Cations of Alternating Poly(m-p-anilines) Coherent versus Uncorrelated Nanoscale Heterogeneities in L1₀ Solid Solutions and Their Signatures from Local and Extended Probes Evolution of Intermolecular Structure and Dynamics in Supercritical Carbon Dioxide with Pressure: An ab Initio Molecular Dynamics Study Molecular Dynamics with the United-Residue Force Field: Ab Initio Folding Simulations of Multichain Proteins Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins Electronic Properties of Neutral Dyes in the Channels of Zeolite L: A Combined Spectroscopic and Quantum Chemical Study Mechanism and Kinetics of Dehydration of Epsomite Crystals Formed in the Presence of Organic Additives Density Functional Theory Methods as Powerful Tools to Elucidate Amino Acid Oxidation Mechanisms. A Case Study on Methionine Model Peptide Rheological Properties of a Telechelic Associative Polymer in the Presence of - and Methylated -Cyclodex Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide In Situ Monitoring of the Synthesis of a Pyranine-Substituted Phthalonitrile Derivative via the Steady-State Fluorescence Technique Poly(allylamine)-Encapsulated Water-Soluble CdSe Nanocrystals Journal of Physical Chemistry B Time-Resolved EPR Studies of Photogenerated Radical Ion Pairs Separated by p-Phenylene Oligomers and of Triplet States Resulting from Charge Recombination Photoinduced Thermal Copper Reduction onto Gold Nanocrystals under Potentiostatic Control Tetrapyrrole Singlet Excited State Quenching by Carotenoids in an Artificial Photosynthetic Antenna Visible Light Absorption by Various Titanium Dioxide Specimens Photochronocoulometric Measurement of the Coverage of Surface-Bound Dyes on Titanium Dioxide Crystal Surfaces Organized Assemblies of Single Wall Carbon Nanotubes and Porphyrin for Photochemical Solar Cells: Charge Injection from Excited Porphyrin into Single-Walled Carbon Nanotubes Photophysics of GaSe/InSe Nanoparticle Heterojunctions Correlation between Quasielastic Raman Scattering and Configurational Entropy in an Ionic Liquid Conductivity of ZnO Nanowires, Nanoparticles, and Thin Films Using Time-Resolved Terahertz Spectroscopy Solvation Dynamics and Electric Field Relaxation in an Imidazolium-PF₆ Ionic Liquid: from Room Temperature to the Glass Transition Mechanism and Origin of Exciton Spin Relaxation in CdSe Nanorods Nanoporous TiO₂ and WO₃ Films by Anodization of Titanium and Tungsten Substrates: Influence of Process Variables on Morphology and Photoelectrochemical Response Photoluminescence of Anatase and Rutile TiO₂ Particles Electron Transport Analysis for Improvement of Solid-State Dye-Sensitized Solar Cells Using Poly(3,4-ethylenedioxythiophene) as Hole Conductors Intramolecular Charge Transfer in 1:1 Cu(II)/Pyrenylcyclam Dendrimer Complexes Charge Separation and Surface Reconstruction: A Mn²⁺ Doping Study Self-Assembly of Linear Arrays of Semiconductor Nanoparticles on Carbon Single-Walled Nanotubes Role of Molecular Anchor Groups in Molecule-to-Semiconductor Electron Transfer Interfacial Charge-Transfer Absorption: 3. Application to Semiconductor-Molecule Assemblies Analysis of Photovoltage Decay Transients in Dye-Sensitized Solar Cells Complex and Charge Transfer between TiO₂ and Pyrroloquinoline Quinone Double-Layered TiO₂-SiO₂ Nanostructured Films with Self-Cleaning and Antireflective Properties Deposition of a Thin Film of TiO_x from a Titanium Metal Target as Novel Blocking Layers at Conducting Glass/TiO₂ Interfaces in Ionic Liquid Mesoscopic TiO₂ Dye-Sensitized Solar Cells Generation and Detection of Single Metal Nanoparticles Using Scanning Electrochemical Microscopy Techniques High-Efficiency Carrier Multiplication and Ultrafast Charge Separation in Semiconductor Nanocrystals Studied via Time-Resolved Photoluminescence Structure and Stability of Molybdenum Sulfide Fullerenes Inhomogeneity of Electron Injection Rates in Dye-Sensitized TiO₂: Comparison of the Mesoporous Film and Single Nanoparticle Behavior Time-Resolved Photoconductivity of PbSe Nanocrystal Arrays Air-Stable PbSe/PbS and PbSe/PbSe_xS₁_-_x Core-Shell Nanocrystal Quantum Dots and Their Applications Preparation of Nitrogen-Substituted TiO₂ Thin Film Photocatalysts by the Radio Frequency Magnetron Sputtering Deposition Method and Their Photocatalytic Reactivity under Visible Light Irradiation Adsorption and Photocatalytic Decomposition of Amino Acids in TiO₂ Photocatalytic Systems Multicolor Single-Molecule Spectroscopy with Alternating Laser Excitation for the Investigation of Interactions and Dynamics Influence of Surface Area on Charge Transport and Recombination in Dye-Sensitized TiO₂ Solar Cells Carrier Relaxation and Lattice Heating Dynamics in Silicon Revealed by Femtosecond Electron Diffraction Synthesis of Hybrid CdS-Au Colloidal Nanostructures Highly Ordered Chevron-Shaped Arrays of Continuous Copper Nano-Dot Lines Formed by Electroless Deposition on Hydrogen-Terminated Si(111) Surfaces Electronic Properties of Doped Molecular Thin Films Measured by Kelvin Probe Force Microscopy Chemically Resolved Photovoltage Measurements in CdSe Nanoparticle Films Nanocrystalline TiO₂ Solar Cells Sensitized with InAs Quantum Dots Experimental Determination of the Absorption Cross-Section and Molar Extinction Coefficient of CdSe and CdTe Nanowires Photoinduced Charge Carrier Generation in a Poly(3-hexylthiophene) and Methanofullerene Bulk Heterojunction Investigated by Time-Resolved Terahertz Spectroscopy Controlled Assembly of Hybrid Bulk-Heterojunction Solar Cells by Sequential Deposition Flash-Induced Blocking of the High-Affinity Manganese-Binding Site in Photosystem II by Iron Cations: Dependence on the Dark Interval between Flashes and Binary Oscillations of Fluorescence Yield A First-Principles Analysis of Hydrogen Interaction in Ti-Doped NaAlH₄ Surfaces: Structure and Energetics Diffusion and Viscosity in a Crowded Environment: from Nano- to Macroscale Band-Gap Engineering of Metal Oxides for Dye-Sensitized Solar Cells In Situ FT-IR Studies on the Mechanism of Selective Catalytic Reduction of NO_x by Propene over SnO₂/Al₂O₃ Catalyst "Nanocasting": Using SBA-15 Silicas as Hard Templates to Obtain Ultrasmall Monodispersed -Fe₂O₃ Nanoparticles Oxidative Decomposition of Rhodamine B Dye in the Presence of VO₂⁺ and/or Pt(IV) under Visible Light Irradiation: N-Deethylation, Chromophore Cleavage, and Mineralization Cleaning and Hydrophilization of Atomic Force Microscopy Silicon Probes Theoretical Solar-to-Electrical Energy-Conversion Efficiencies of Perylene-Porphyrin Light-Harvesting Arrays Structure and Dynamics of Perfluoroalkane/-Cyclodextrin Inclusion Compounds As Studied by Solid-State ¹⁹F MAS and ¹H -Estradiol·Urea Oxidic or Metallic Palladium: Which Is the Active Phase in Pd-Catalyzed Aerobic Alcohol Oxidation? In situ Electrochemical Fluorescence Studies of PPV Detection and Spectral Analysis of Trifluoromethyl Groups at a Surface by Sum Frequency Generation Vibrational Spectroscopy Phase Behavior of Elemental Aluminum Using Monte Carlo Simulations Photoluminescence Response of Terbium-Exchanged MFI-Type Materials to Si/Al Ratio, Texture, and Hydration State Electrochemistry of Conductive Polymers 39. Contacts between Conducting Polymers and Noble Metal Nanoparticles Studied by Current-Sensing Atomic Force Microscopy Engineered Complex Emulsion System: Toward Modulating the Pore Length and Morphological Architecture of Mesoporous Silicas Conversion of ZnO Nanorod Arrays into ZnO/ZnS Nanocable and ZnS Nanotube Arrays via an in Situ Chemistry Strategy Size-Dependent Spectroscopic Properties of Conjugated Polymer Nanoparticles N+NO Reaction on Rh(111) Surfaces Studied with Fast Near-Edge X-ray Absorption Fine Structure Spectroscopy: Role of NO Dimer as an Extrinsic Precursor Volatile Diffusional Character of Cytoplasm Kinetic Study for the Inclusion Complex of Carboxylic Acids with Cyclodextrin by the Ultrasonic Relaxation Method Mechanistic Investigations of PEG-Directed Assembly of One-Dimensional ZnO Nanostructures SO_x Storage Materials under Lean-Rich Cycling Conditions-Part II: Influence of Pt, H₂O, and Cycling Time Study of Gramicidin A-Phospholipid Interactions in Langmuir Monolayers: Analysis of Their Mechanical, Thermodynamical, and Electrical Properties Calculation of Relative Energies of Permethylated Oligosilane Conformers in Vapor and in Alkane Solution Phase Transitions of Capillary-Held Liquids in a Slit-like Pore Architecture of Fiber Network: From Understanding to Engineering of Molecular Gels Molecular Dynamics Simulations of Hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) Using a Combined Sorescu-Rice-Thompson AMBER Force Field Characteristics of High Efficiency Dye-Sensitized Solar Cells Thermal Properties of Bi Nanowire Arrays with Different Orientations and Diameters Dielectrophoresis of an Inhomogeneous Colloidal Particle under an Inhomogeneous Field: A First-Principles Approach Biocompatible Lipid-Based Liquid Crystals and Emulsions Excess Gibbs Potential Model for Multicomponent Hydrogen Clathrates Structural Feature and Catalytic Performance of Cu Species Distributed over TiO₂ Nanotubes Crystalline Polymorphism and Molecular Structure of Sodium Pravastatin Self-Assembled Monolayers on Mercury Probed in a Modified Surface Force Apparatus Solvent Quality Changes the Structure of G8 PAMAM Dendrimer, a Disagreement with Some Experimental Interpretations Theoretical Investigation of Static Characterization on Nonlinear Elementary Excitations in trans-Polyacetylene Direct Synthesis of Nanowires with Anatase and TiO₂-B Structures at near Ambient Conditions Ion Gels by Self-Assembly of a Triblock Copolymer in an Ionic Liquid Mg_1.8La_0.2Ni-xNi Nanocomposites for Electrochemical Hydrogen Storage Microscopic Modes and Free Energies of 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Binding with Celecoxib and Other Inhibitors Optical Properties of Oligo(9,9-diarylfluorene) Derivatives in Thin Films and Their Application for Organic Light-Emitting Field-Effect Transistors Investigation of Sol-Gel Transition in Pluronic F127/D₂O Solutions Using a Combination of Small-Angle Neutron Scattering and Monte Carlo Simulation Protic Ionic Liquids: Solvents with Tunable Phase Behavior and Physicochemical Properties Quenching of Photoluminescence in Conjugates of Quantum Dots and Single-Walled Carbon Nanotube Effects of Surfactant and Boron Doping on the BWF Feature in the Raman Spectrum of Single-Wall Carbon Nanotube Aqueous Dispersions Effect of Pre-covered Oxygen on the Dehydrogenation Reactions over Copper Surface: A Density Functional Theory Study Preparation, Crystal Structure, and Thermal Stability of the Cadmium Sulfide Nanoclusters Cd₆S₄⁴⁺ and Cd₂Na₂S⁴⁺ in the Sodalite Cavities of Zeolite A (LTA) Structure and Dynamics of L-Selenomethionine in the Solid State Photophysical Properties of Hydroxylated Amphiphilic Poly(p-phenylene)s Nanoparticle-Assembled Capsule Synthesis: Formation of Colloidal Polyamine-Salt Intermediates Dispersing and Functionalizing Multiwalled Carbon Nanotubes in TiO₂ Sol On Enhanced Translational Diffusion or the Fractional Stokes-Einstein Relation Observed in a Supercooled Ionic Liquid Functionalization of Titanium Oxide Surfaces by Means of Poly(alkyl-phosphonates) Understanding the EPR Parameters of Glycine-Derived Radicals: The Case of N-Acetylglycyl in the N-Acetylglycine Single-Crystal Environment Synthesis of Hexagonal BaTa₂O₆ Nanorods and Influence of Defects on the Photocatalytic Activity Steered Molecular Dynamics Studies of the Potential of Mean Force of a Na⁺ or K⁺ Ion in a Cyclic Peptide Nanotube Electrooxidation of Methanol on upd-Ru and upd-Sn Modified Pt Electrodes Hydrogen Production from a Combination of the Water-Gas Shift and Redox Cycle Process of Methane Partial Oxidation via Lattice Oxygen over LaFeO₃ Perovskite Catalyst Photoinduced Intramolecular Electron-Transfer Reactions of Reconstituted Met- and Zinc-Myoglobins Appending Acridine and Methylacridinium Ion as DNA-Binders DNA-Based Molecular Wires: Multiple Emission Pathways of Individual Constructs Swelling Kinetics of Poly(N-isopropylacrylamide) Minigels Shape Control of Single Crystalline Bismuth Nanostructures Coordination Symmetry-Dependent Structure Restoration Function of One-Dimensional MOFs by Molecular Respiration Dynamic Instabilities and Mechanism of the Electrochemical Oxidation of Thiosulfate Nanosecond Relaxation Dynamics of Protein GB1 Identified by the Time-Dependent Red Shift in the Fluorescence of Tryptophan and 5-Fluorotryptophan Study of the Thermal Diffusion Behavior of Alkane/Benzene Mixtures by Thermal Diffusion Forced Rayleigh Scattering Experiments and Lattice Model Calculations Electron-Attachment Resonances of Glycine Zwitterions from Quantum Scattering Calculations: Modeling Macrosolvation Effects Chlorine-35/37 NMR Spectroscopy of Solid Amino Acid Hydrochlorides: Refinement of Hydrogen-Bonded Proton Positions Using Experiment and Theory Characterization of Pt Nanoparticles Deposited onto Carbon Nanotubes Grown on Carbon Paper and Evaluation of This Electrode for the Reduction of Oxygen Electrochemical and PM-IRRAS Studies of the Effect of Cholesterol on the Properties of the Headgroup Region of a DMPC Bilayer Supported at a Au(111) Electrode MP2 Study on Adsorption of Hydrated Na⁺ and Au⁺ Cations on the Au(111) Surface Self-Assembly of Heterogeneous Supramolecular Structures with Uniaxial Anisotropy Entangled Photon Absorption in an Organic Porphyrin Dendrimer Synthesis and Characterization of Mesoporous Ceria with Hierarchical Nanoarchitecture Controlled by Amino Acids Ab Initio Molecular Dynamics Study of 45S5 Bioactive Silicate Glass Novel Zn_1-_xMn_xSe (x = 0.1-0.4) One-Dimensional Nanostructures: Nanowires, Zigzagged Nanobelts, and Toothed Nanosaws Dispersion Stability of Colloids in Sub- and Supercritical Water Effect of Aluminum on the Nature of the Iron Species in Fe-SBA-15 Solute-Solvent Contact by Intermolecular Cross-Relaxation. 2. The Water-Micelle Interface and the Micellar Interior Structural Investigation of the Confinement of Finite Amounts of Trehalose in Water-Containing Sodium Bis(2-ethylhexyl)sulfosuccinate Reversed Micelles Excited-State Properties and Transitions of Fluorescent 8-Vinyl Adenosine in DNA Crystal Structure, Raman Spectroscopy, and Ab Initio Calculations of a New Bialkali Alanate K₂LiAlH₆ A Combined ONIOM Quantum Chemical-Molecular Dynamics Study of Zinc-Uracil Bond Breaking in Yeast Cytosine Deaminase Adsorption of Glucose Oxidase onto Plasma-Polymerized Film Characterized by Atomic Force Microscopy, Quartz Crystal Microbalance, and Electrochemical Measurement Time-Resolved Photoluminescence Characteristics of Subnanometer ZnO Clusters Confined in the Micropores of Zeolites Hydrate Kinetics Study in the Presence of Nonaqueous Liquid by Nuclear Magnetic Resonance Spectroscopy and Imaging Dimerization and Double Proton Transfer-Induced Tautomerism of 4(3H)-Pyrimidinone in Solution Studied by IR Spectroscopy and Quantum Chemical Calculations Aqueous Block Copolymer-Surfactant Mixtures and Their Ability in Solubilizing Chlorinated Organic Compounds. A Thermodynamic and SANS Study Cylindrical Inclusions in a Copolymer Membrane Exploring the Binding of Serotonin to the 5-HT₃ Receptor by Density Functional Theory Atomic and Electronic Structures of Fluorinated BN Nanotubes: Computational Study Molecular Simulation Study of Separation of CO₂ from Alkanes Using Metal-Organic Frameworks Wormlike Micelles of Polyoxyethylene Alkyl Ether Mixtures C₁₀E₅ + C₁₄E₅ and C₁₄E₅ + C₁₄E₇: Hydrophobic and Hydrophilic Chain Length Dependence of the Micellar Characte Role of Aerosil Dispersion on the Activated Kinetics of the LC₁_-_xSil_x System Energetics and Dynamics in MbCN: CN^--Vibrational Relaxation from Molecular Dynamics Simulations Microstructure Design of Nanoporous TiO₂ Photoelectrodes for Dye-Sensitized Solar Cell Modules Spontaneous Vesicle Formation of Single Chain and Double Chain Cationic Surfactant Mixtures Protein Interactions Studied by SAXS: Effect of Ionic Strength and Protein Concentration for BSA in Aqueous Solutions Standard Thermodynamic Properties of H₃PO₄(aq) over a Wide Range of Temperatures and Pressures Properties of Confined and Sheared Rhodamine B Films Studied by SFA-FECO Spectroscopy Red Antenna States of Photosystem I from Cyanobacteria Synechocystis PCC 6803 and Thermosynechococcus elongatus: Single-Complex Spectroscopy and Spectral Hole-Burning Study
	Reproduced with permission of the American Chemical Society.