| 1 | Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity | 2.8 | 2 | Citations (PDF) |
| 2 | Water dynamics and sum-frequency generation spectra at electrode/aqueous electrolyte interfaces | 3.0 | 11 | Citations (PDF) |
| 3 | Confined Water’s Dielectric Constant Reduction Is Due to the Surrounding Low Dielectric Media and Not to Interfacial Molecular Ordering | 4.2 | 109 | Citations (PDF) |
| 4 | A Model Electron Transfer Reaction in Confined Aqueous Solution | 1.9 | 2 | Citations (PDF) |
| 5 | Electron Flow Characterization of Charge Transfer for Carbonic Acid to Strong Base Proton Transfer in Aqueous Solution | 2.7 | 3 | Citations (PDF) |
| 6 | Ultrafast Rotational and Translational Energy Relaxation in Neat Liquids | 2.7 | 2 | Citations (PDF) |
| 7 | Water Structure, Dynamics, and Sum-Frequency Generation Spectra at Electrified Graphene Interfaces | 4.2 | 87 | Citations (PDF) |
| 8 | Solvation Dynamics in Water. 4. On the Initial Regime of Solvation Relaxation | 2.7 | 10 | Citations (PDF) |
| 9 | Water dynamics at electrified graphene interfaces: a jump model perspective | 2.7 | 33 | Citations (PDF) |
| 10 | Intact carbonic acid is a viable protonating agent for biological bases | 7.5 | 12 | Citations (PDF) |
| 11 | Dynamical Recrossing in the Intercalation Process of the Anticancer Agent Proflavine into DNA | 2.7 | 11 | Citations (PDF) |
| 12 | Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate | 15.0 | 111 | Citations (PDF) |
| 13 | Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy | 2.7 | 16 | Citations (PDF) |
| 14 | Renewable Hydride Donors for the Catalytic Reduction of CO2: A Thermodynamic and Kinetic Study | 2.7 | 18 | Citations (PDF) |
| 15 | Solvation Dynamics in Liquid Water. III. Energy Fluxes and Structural Changes | 2.7 | 17 | Citations (PDF) |
| 16 | Water Dynamics in the Hydration Shells of Biomolecules | 52.5 | 883 | Citations (PDF) |
| 17 | Perspective: Structure and ultrafast dynamics of biomolecular hydration shells | 2.3 | 39 | Citations (PDF) |
| 18 | Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics | 4.2 | 70 | Citations (PDF) |
| 19 | Translational versus rotational energy flow in water solvation dynamics | 2.7 | 6 | Citations (PDF) |
| 20 | Dihydropteridine/Pteridine as a 2H+/2e– Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study | 2.7 | 16 | Citations (PDF) |
| 21 | Non-adiabatic transition probability dependence on conical intersection topography | 2.8 | 31 | Citations (PDF) |
| 22 | How Acidic Is Carbonic Acid? | 2.7 | 93 | Citations (PDF) |
| 23 | Solvation Dynamics in Water: 2. Energy Fluxes on Excited- and Ground-State Surfaces | 2.7 | 13 | Citations (PDF) |
| 24 | Dynamical Disorder in the DNA Hydration Shell | 15.0 | 130 | Citations (PDF) |
| 25 | Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path | 2.7 | 14 | Citations (PDF) |
| 26 | Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics | 2.7 | 30 | Citations (PDF) |
| 27 | Solvation Dynamics in Liquid Water. 1. Ultrafast Energy Fluxes | 2.7 | 31 | Citations (PDF) |
| 28 | Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-Bonded Complexes of Fluorinated Ethanols | 2.7 | 12 | Citations (PDF) |
| 29 | Are there dynamical effects in enzyme catalysis? Some thoughts concerning the enzymatic chemical step | 2.8 | 44 | Citations (PDF) |
| 30 | Solvent-Induced O–H Vibration Red-Shifts of Oxygen-Acids in Hydrogen-Bonded O–H···Base Complexes | 2.7 | 16 | Citations (PDF) |
| 31 | Molecules in Motion: Chemical Reaction and Allied Dynamics in Solution and Elsewhere | 11.0 | 28 | Citations (PDF) |
| 32 | Non-adiabatic dynamics close to conical intersections and the surface hopping perspective | 3.5 | 89 | Citations (PDF) |
| 33 | Reduction of CO2 to Methanol Catalyzed by a Biomimetic Organo-Hydride Produced from Pyridine | 15.0 | 141 | Citations (PDF) |
| 34 | Solvent-Induced Red-Shifts for the Proton Stretch Vibrational Frequency in a Hydrogen-Bonded Complex. 1. A Valence Bond-Based Theoretical Approach | 2.7 | 15 | Citations (PDF) |
| 35 | Roles of the Lewis Acid and Base in the Chemical Reduction of CO2 Catalyzed by Frustrated Lewis Pairs | 4.6 | 61 | Citations (PDF) |
| 36 | Biomolecular hydration dynamics: a jump model perspective | 37.7 | 117 | Citations (PDF) |
| 37 | Ultrafast Librational Relaxation of H2O in Liquid Water | 2.7 | 39 | Citations (PDF) |
| 38 | Theoretical Study of Water Oxidation by the Ruthenium Blue Dimer. II. Proton Relay Chain Mechanism for the Step [bpy2(HOO)RuIVORuIV(OH)bpy2]4+ → [bpy2(O2–)RuIVORuIII(OH2)bpy2]4+ | 2.7 | 10 | Citations (PDF) |
| 39 | Modeling Spatial Correlation of DNA Deformation: DNA Allostery in Protein Binding | 2.7 | 20 | Citations (PDF) |
| 40 | Water Jump Reorientation: From Theoretical Prediction to Experimental Observation | 17.0 | 103 | Citations (PDF) |
| 41 | Tracking energy transfer from excited to accepting modes: application to water bend vibrational relaxation | 2.7 | 34 | Citations (PDF) |
| 42 | Photoisomerization for a model protonated Schiff base in solution: Sloped/peaked conical intersection perspective | 2.8 | 35 | Citations (PDF) |
| 43 | Multistep Drug Intercalation: Molecular Dynamics and Free Energy Studies of the Binding of Daunomycin to DNA | 15.0 | 88 | Citations (PDF) |
| 44 | Proton relay and electron flow in the O–O single bond formation in water oxidation by the ruthenium blue dimer | 30.8 | 16 | Citations (PDF) |
| 45 | Water jump reorientation and ultrafast vibrational spectroscopy | 4.3 | 8 | Citations (PDF) |
| 46 | Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength | 2.7 | 68 | Citations (PDF) |
| 47 | Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution | 2.5 | 48 | Citations (PDF) |
| 48 | Theoretical Study of O–O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer | 2.5 | 48 | Citations (PDF) |
| 49 | Water reorientation dynamics in the first hydration shells of F− and I− | 2.7 | 61 | Citations (PDF) |
| 50 | Reorientation and Allied Dynamics in Water and Aqueous Solutions | 11.0 | 364 | Citations (PDF) |
| 51 | An atmospherically relevant acid: HNO3 | 2.5 | 17 | Citations (PDF) |
| 52 | Theoretical aspects of tunneling proton transfer reactions in a polar environment | 1.5 | 57 | Citations (PDF) |
| 53 | Vibrational Symmetry Breaking of NO3− in Aqueous Solution: NO Asymmetric Stretch Frequency Distribution and Mean Splitting | 2.5 | 23 | Citations (PDF) |
| 54 | Water Hydrogen-Bond Dynamics around Amino Acids: The Key Role of Hydrophilic Hydrogen-Bond Acceptor Groups | 2.7 | 135 | Citations (PDF) |
| 55 | Water reorientation, hydrogen-bond dynamics and 2D-IR spectroscopy next to an extended hydrophobic surface | 3.0 | 111 | Citations (PDF) |
| 56 | Water Hydrogen Bond Dynamics in Aqueous Solutions of Amphiphiles | 2.7 | 116 | Citations (PDF) |
| 57 | Dissociation of nitric acid at an aqueous surface: Large amplitude motions in the contact ion pair to solvent-separated ion pair conversion | 2.7 | 20 | Citations (PDF) |
| 58 | Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water | 2.5 | 55 | Citations (PDF) |
| 59 | Pathways for H2O Bend Vibrational Relaxation in Liquid Water | 2.5 | 85 | Citations (PDF) |
| 60 | Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes | 2.7 | 356 | Citations (PDF) |
| 61 | Nitric Acid Dissociation at an Aqueous Surface: Occurrence and Mechanism | 2.0 | 6 | Citations (PDF) |
| 62 | Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car−Parrinello Molecular Dynamics | 2.5 | 56 | Citations (PDF) |
| 63 | On the Landau–Zener approach to nonadiabatic transitions for a vertical conical intersection | 2.2 | 10 | Citations (PDF) |
| 64 | Dynamic Effects on Reaction Rates in a Michael Addition Catalyzed by Chalcone Isomerase. Beyond the Frozen Environment Approach | 15.0 | 63 | Citations (PDF) |
| 65 | On the Residence Time for Water in a Solute Hydration Shell: Application to Aqueous Halide Solutions | 2.7 | 160 | Citations (PDF) |
| 66 | Theoretical Studies of the Dissociation of Sulfuric Acid and Nitric Acid at Model Aqueous Surfaces | 1.5 | 10 | Citations (PDF) |
| 67 | On the Molecular Mechanism of Drug Intercalation into DNA: A Simulation Study of the Intercalation Pathway, Free Energy, and DNA Structural Changes | 15.0 | 195 | Citations (PDF) |
| 68 | On the Molecular Mechanism of Water Reorientation | 2.7 | 432 | Citations (PDF) |
| 69 | Infrared Signatures of HNO3 and NO3− at a Model Aqueous Surface. A Theoretical Study | 2.5 | 51 | Citations (PDF) |
| 70 | A Theoretical Study of the Formation of the Aminoacetonitrile Precursor of Glycine on Icy Grain Mantles in the Interstellar Medium | 3.1 | 75 | Citations (PDF) |
| 71 | Charge Transfer and OH Vibrational Frequency Red Shifts in Nitrate−Water Clusters | 2.5 | 56 | Citations (PDF) |
| 72 | Reorientional dynamics of water molecules in anionic hydration shells | 7.5 | 299 | Citations (PDF) |
| 73 | Theoretical Study of the Dissociation of Nitric Acid at a Model Aqueous Surface | 2.5 | 45 | Citations (PDF) |
| 74 | Concerted Proton-Transfer Mechanism and Solvation Effects in the HNC/HCN Isomerization on the Surface of Icy Grain Mantles in the Interstellar Medium | 3.1 | 26 | Citations (PDF) |
| 75 | Electronic structure of the photoactive yellow protein chromophore: Ab initio study of the low-lying excited singlet states | 4.3 | 68 | Citations (PDF) |
| 76 | Heterogeneous Reactions Important in Atmospheric Ozone Depletion: A Theoretical Perspective | 17.0 | 69 | Citations (PDF) |
| 77 | Multiple Time Scales in Solvation Dynamics of DNA in Aqueous Solution: The Role of Water, Counterions, and Cross-Correlations | 2.7 | 95 | Citations (PDF) |
| 78 | Coupling between Protein and Reaction Dynamics in Enzymatic Processes: Application of Grote−Hynes Theory to CatecholO-Methyltransferase | 15.0 | 60 | Citations (PDF) |
| 79 | Excited-State Charge Transfer at a Conical Intersection: Effects of an Environment | 2.5 | 87 | Citations (PDF) |
| 80 | Nonadiabatic Trajectory Studies of NaI(H2O)nPhotodissociation Dynamics† | 2.5 | 18 | Citations (PDF) |
| 81 | On the Ultrafast Infrared Spectroscopy of Anion Hydration Shell Hydrogen Bond Dynamics | 2.5 | 63 | Citations (PDF) |
| 82 | Entropy of Water in the Hydration Layer of Major and Minor Grooves of DNA | 2.7 | 93 | Citations (PDF) |
| 83 | Do more strongly hydrogen-bonded water molecules reorient more slowly ? | 2.7 | 121 | Citations (PDF) |
| 84 | Conical intersections in solution: non-equilibrium versus equilibrium solvation | 2.2 | 41 | Citations (PDF) |
| 85 | Ultrafast excited-state charge transfer at a conical intersection: effects of an environment | 7.5 | 17 | Citations (PDF) |
| 86 | Intermolecular vibration–vibration energy transfer in solution: Hydrogen fluoride in water | 2.7 | 23 | Citations (PDF) |
| 87 | Theoretical Study of the First Acid Dissociation of H2SO4 at a Model Aqueous Surface | 2.7 | 33 | Citations (PDF) |
| 88 | A theoretical study of the H2SO4+H2O → HSO4
−+H3O+ reaction at the surface of aqueous aerosols | 1.3 | 29 | Citations (PDF) |
| 89 | Adiabatic and nonadiabatic proton transfer rate constants in solution | 3.1 | 56 | Citations (PDF) |
| 90 | Environmental effects on a conical intersection: A model study | 3.0 | 90 | Citations (PDF) |
| 91 | Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 2. Comparison with an Electronically Diabatic Description | 2.5 | 53 | Citations (PDF) |
| 92 | Ultrafast Vibrational Population Dynamics of Water and Related Systems: A Theoretical Perspective | 52.5 | 170 | Citations (PDF) |
| 93 | Temperature-Dependent Solvent Polarity Effects on Adiabatic Proton Transfer Rate Constants and Kinetic Isotope Effects | 2.0 | 19 | Citations (PDF) |
| 94 | Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy: A Theoretical Study | 2.5 | 263 | Citations (PDF) |
| 95 | Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 1. Interpretation of Tunneling Kinetic Isotopic Effects | 2.5 | 122 | Citations (PDF) |
| 96 | On the Dissociation of Aromatic Radical Anions in Solution. 1. Formulation and Application top-Cyanochlorobenzene Radical Anion | 2.5 | 43 | Citations (PDF) |
| 97 | Rate and Mechanisms for Water Exchange around Li+(aq) from MD Simulations | 2.7 | 72 | Citations (PDF) |
| 98 | Charged Push−Pull Polyenes in Solution: Anomalous Solvatochromism and Nonlinear Optical Properties | 2.5 | 67 | Citations (PDF) |
| 99 | A Theoretical Study of ClONO2+ Cl-→ Cl2+ NO3-on Ice | 2.5 | 10 | Citations (PDF) |
| 100 | Kinetic Isotope Effects for Adiabatic Proton Transfer Reactions in a Polar Environment | 2.5 | 69 | Citations (PDF) |
| 101 | On the Dissociation of Aromatic Radical Anions in Solution. 2. Reaction Path and Rate Constant Analysis | 2.5 | 40 | Citations (PDF) |
| 102 | Adsorption of HF and HCl molecules on ice at 190 and 235 K from molecular dynamics simulations: Free energy profiles and residence times | 2.8 | 24 | Citations (PDF) |
| 103 | Acid Dissociation of HBr on a Model Ice Surface | 2.5 | 37 | Citations (PDF) |
| 104 | Substituent and Solvent Effects on the Nature of the Transitions of Pyrenol and Pyranine. Identification of an Intermediate in the Excited-State Proton-Transfer Reaction† | 2.5 | 105 | Citations (PDF) |
| 105 | Nonlinear Free Energy Relations for Adiabatic Proton Transfer Reactions in a Polar Environment. II. Inclusion of the Hydrogen Bond Vibration | 2.5 | 85 | Citations (PDF) |
| 106 | Nonlinear Free Energy Relations for Adiabatic Proton Transfer Reactions in a Polar Environment. I. Fixed Proton Donor−Acceptor Separation | 2.5 | 115 | Citations (PDF) |
| 107 | A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface. II. Time-Dependent Approach | 2.7 | 288 | Citations (PDF) |
| 108 | Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy | 2.5 | 341 | Citations (PDF) |
| 109 | Intermolecular photochemical proton transfer in solution: new insights and perspectives | 4.3 | 117 | Citations (PDF) |
| 110 | Is the H2OCl+Ion a Viable Intermediate for the Hydrolysis of ClONO2on Ice Surfaces? | 2.5 | 17 | Citations (PDF) |
| 111 | Model Study of the Acid−Base Proton-Transfer Reaction of the ClH···OH2Pair in Low-Polarity Solvents† | 2.5 | 27 | Citations (PDF) |
| 112 | Primary ultrafast events preceding the photoinduced proton transfer from pyranine to water | 2.7 | 202 | Citations (PDF) |
| 113 | Structure of NaI ion pairs in water clusters | 2.2 | 71 | Citations (PDF) |
| 114 | A theoretical analysis of the sum frequency generation spectrum of the water surface | 2.2 | 375 | Citations (PDF) |
| 115 | A Theoretical Investigation of Excited-State Acidity of Phenol and Cyanophenols | 15.0 | 156 | Citations (PDF) |
| 116 | Free Energetics of NaI Contact and Solvent-Separated Ion Pairs in Water Clusters | 2.5 | 74 | Citations (PDF) |
| 117 | Excited-State Dynamics in Polar Solvents of Push−Pull Polyenes Designed for Nonlinear Optics | 2.5 | 29 | Citations (PDF) |
| 118 | Frequency Shifts in the Hydrogen-Bonded OH Stretch in Halide−Water Clusters. The Importance of Charge Transfer | 15.0 | 163 | Citations (PDF) |
| 119 | Molecular Mechanism of HF Acid Ionization in Water: An Electronic Structure−Monte Carlo Study | 2.5 | 114 | Citations (PDF) |
| 120 | Cluster Ion Thermodynamic Properties: The Liquid Drop Model Revisited | 2.5 | 27 | Citations (PDF) |
| 121 | A Theoretical Study of the Reaction of ClONO2 with HCl on Ice | 2.5 | 64 | Citations (PDF) |
| 122 | Two Valence Bond State Model for Molecular Nonlinear Optical Properties. Comparison with Push−Pull Polyene Solution Measurements | 2.5 | 48 | Citations (PDF) |
| 123 | Acid Ionization of HBr in a Small Water Cluster | 2.0 | 40 | Citations (PDF) |
| 124 | Ab Initio Model Study of the Mechanism of Chlorine Nitrate Hydrolysis on Ice | 2.5 | 73 | Citations (PDF) |
| 125 | Ab Initio Study of Nitromethane Deprotonation by (OH)-·nH2O Clusters | 2.5 | 14 | Citations (PDF) |
| 126 | Two Valence Bond State Model for Molecular Nonlinear Optical Properties. Nonequilibrium Solvation Formulation | 2.5 | 59 | Citations (PDF) |
| 127 | Trajectory Study of Photodissociation Dynamics in the NaI(H2O) Cluster System | 2.5 | 44 | Citations (PDF) |
| 128 | Model molecular dynamics simulation of hydrochloric acid ionization at the surface of stratospheric ice | 3.0 | 102 | Citations (PDF) |
| 129 | Vibrational phase and energy relaxation of CN− in water | 2.8 | 177 | Citations (PDF) |
| 130 | On the photodissociation of alkali-metal halides in solution | 1.6 | 54 | Citations (PDF) |
| 131 | Molecular Mechanism of HCl Acid Ionization in Water: Ab Initio Potential Energy Surfaces and Monte Carlo Simulations | 2.7 | 308 | Citations (PDF) |
| 132 | Excited state intramolecular charge transfer rates of p-dirnethylaminobenzonitrile (DMABN) in solution: a two-dimensional dynamics perspective | 4.3 | 52 | Citations (PDF) |
| 133 | Vibrational energy relaxation of HOD in liquid D2O | 2.8 | 253 | Citations (PDF) |
| 134 | Curve Crossing Formulation for Proton Transfer Reactions in Solution | 3.1 | 262 | Citations (PDF) |
| 135 | Hydration Shell Exchange Kinetics: An MD Study for Na+(aq) | 3.1 | 68 | Citations (PDF) |
| 136 | Hydration shell exchange dynamics for in water | 2.3 | 17 | Citations (PDF) |
| 137 | HCl acid ionization in water: A theoretical molecular modeling | 5.0 | 146 | Citations (PDF) |
| 138 | VB resonance theory in solution. I. Multistate formulation | 2.8 | 41 | Citations (PDF) |
| 139 | VB resonance theory in solution. II. I2−■I+I− in acetonitrile | 2.8 | 28 | Citations (PDF) |
| 140 | Nonequilibrium Free Energy Functions, Recombination Dynamics, and Vibrational Relaxation of I2- in Acetonitrile: Molecular Dynamics of Charge Flow in the Electronically Adiabatic Limit | 3.1 | 94 | Citations (PDF) |
| 141 | HF acid ionization in water: the first step | 3.0 | 22 | Citations (PDF) |
| 142 | Proton transfer in hydrogen‐bonded acid–base complexes in polar solvents | 2.8 | 206 | Citations (PDF) |
| 143 | Solvent Barriers in Unimolecular Ionizations. 1. Reaction Path Analysis for Alkyl Iodides | 3.1 | 24 | Citations (PDF) |
| 144 | Solvent Barriers in Unimolecular Ionizations. 2. Electron Transfer Perspective for Alkyl Iodide Ionizations | 3.1 | 8 | Citations (PDF) |
| 145 | Equilibrium and Nonequilibrium Solvation and Solute Electronic Structure. 4. Quantum Theory in a Multidiabatic State Formulation | 3.1 | 24 | Citations (PDF) |
| 146 | Twisted intramolecular charge transfer dynamics in polar solvents | 4.3 | 42 | Citations (PDF) |
| 147 | Dynamics of twisted intramolecular charge transfer complexes in polar solvents | 5.0 | 55 | Citations (PDF) |
| 148 | On the activation free energy of the Cl− + CH3Cl SN2 reaction in solution | 5.0 | 39 | Citations (PDF) |
| 149 | Bihalide ion combination reactions in solution: electronic structure and solvation aspects | 2.2 | 41 | Citations (PDF) |
| 150 | Vibrational predissociation in hydrogen-bonded OH…O complexes via OH stretch-OO stretch energy transfer | 2.7 | 105 | Citations (PDF) |
| 151 | Vibrational relaxation times for a model hydrogen-bonded complex in a polar solvent | 2.2 | 60 | Citations (PDF) |
| 152 | Well and barrier dynamics and electron transfer rates. A molecular dynamics study | 2.2 | 71 | Citations (PDF) |
| 153 | Dynamical theory of proton tunneling transfer rates in solution: general formulation | 2.2 | 239 | Citations (PDF) |
| 154 | Solute electronic structure and solvation in chemical reactions in solution | 5.0 | 20 | Citations (PDF) |
| 155 | A simple basis set approach to solute electronic structure and free energy in solution | 3.1 | 39 | Citations (PDF) |
| 156 | A theoretical model for SN1 ionic dissociations in solution. 3. Analysis of tert-butyl halides | 15.0 | 56 | Citations (PDF) |
| 157 | Electronic friction and electron transfer rates at metallic electrodes | 2.8 | 85 | Citations (PDF) |
| 158 | Free energies of electron transfer | 3.1 | 112 | Citations (PDF) |
| 159 | Dielectric friction and solvation dynamics: a molecular dynamics study | 3.1 | 51 | Citations (PDF) |
| 160 | Solvation free energies and solvent force constants | 3.1 | 62 | Citations (PDF) |
| 161 | Vibrational relaxation of a dipolar molecule in water | 2.8 | 211 | Citations (PDF) |
| 162 | A theoretical model for SN1 ionic dissociation in solution. 2. Nonequilibrium solvation reaction path and reaction rate | 15.0 | 63 | Citations (PDF) |
| 163 | A theoretical model for SN1 ionic dissociation in solution. 1. Activation free energetics and transition-state structure | 15.0 | 123 | Citations (PDF) |
| 164 | Equilibrium and nonequilibrium solvation and solute electronic structure. III. Quantum theory | 2.8 | 168 | Citations (PDF) |
| 165 | Molecular‐dynamics simulation for a model nonadiabatic proton transfer reaction in solution | 2.8 | 331 | Citations (PDF) |
| 166 | Activation to the transition state: reactant and solvent energy flow for a model SN2 reaction in water | 15.0 | 161 | Citations (PDF) |
| 167 | Direct and indirect solvent coupling vibrational dephasing mechanisms in hydrogen-bonded molecules | 3.1 | 19 | Citations (PDF) |
| 168 | Molecular solvent vibrational effects on the friction for barrier crossing reactions | 5.0 | 4 | Citations (PDF) |
| 169 | Nonequilibrium free energy surfaces for hydrogen-bonded proton-transfer complexes in solution | 3.1 | 109 | Citations (PDF) |
| 170 | Chemical reaction rates and solvation dynamics in electrolyte solutions: ion atmosphere friction | 2.2 | 79 | Citations (PDF) |
| 171 | Solvation dynamics for an ion pair in a polar solvent: Time‐dependent fluorescence and photochemical charge transfer | 2.8 | 409 | Citations (PDF) |
| 172 | Molecular dynamics of a modelSN1 reaction in water | 2.8 | 111 | Citations (PDF) |
| 173 | Fast vibrational relaxation for a dipolar molecule in a polar solvent | 3.1 | 176 | Citations (PDF) |
| 174 | Equilibrium and nonequilibrium solvation and solute electronic structure. I. Formulation | 2.8 | 168 | Citations (PDF) |
| 175 | Equilibrium and nonequilibrium solvation and solute electronic structure. II. Strong coupling limit | 2.8 | 90 | Citations (PDF) |
| 176 | Dynamics of ion pair interconversion in a polar solvent | 2.8 | 192 | Citations (PDF) |
| 177 | Role of solvent electronic polarization in electron-transfer processes | 3.1 | 77 | Citations (PDF) |
| 178 | Radical recombination rate constants from gas to liquid phase | 3.1 | 13 | Citations (PDF) |
| 179 | Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water | 2.8 | 314 | Citations (PDF) |
| 180 | Polar solvent contributions to activation parameters for model ionic reactions | 3.1 | 30 | Citations (PDF) |
| 181 | Dissociation of remote bonds by overtone excitation: A model study of heavy-atom blocking | 2.2 | 22 | Citations (PDF) |
| 182 | A dynamical theory of nonadiabatic proton and hydrogen atom transfer reaction rates in solution | 2.7 | 241 | Citations (PDF) |
| 183 | Constrained reaction coordinate dynamics for the simulation of rare events | 2.7 | 958 | Citations (PDF) |
| 184 | Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent | 2.2 | 250 | Citations (PDF) |
| 185 | Collinear proton transfer in a symmetric bihalide system | 2.2 | 12 | Citations (PDF) |
| 186 | A stochastic theory of chemical reaction rates. I. Formalism | 1.1 | 15 | Citations (PDF) |
| 187 | A stochastic theory of chemical reaction rates. II. Applications | 1.1 | 11 | Citations (PDF) |
| 188 | Molecular dynamics simulation of electron-transfer reactions in solution | 3.1 | 147 | Citations (PDF) |
| 189 | Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent | 3.1 | 207 | Citations (PDF) |
| 190 | Non-equilibrium solvation in S N1 and S N2 reactions in polar solvents | 3.2 | 33 | Citations (PDF) |
| 191 | Solution reaction path Hamiltonian for reactions in polar solvents. I. Formulation | 2.8 | 165 | Citations (PDF) |
| 192 | A dynamical theory of unimolecular ionic dissociation reactions in polar solvents | 2.8 | 48 | Citations (PDF) |
| 193 | Solution reaction path Hamiltonian for reactions in polar solvents. II. Applications | 2.8 | 68 | Citations (PDF) |
| 194 | Nonadiabatic solvation model for SN2 reactions in polar solvents | 2.8 | 169 | Citations (PDF) |
| 195 | Molecular dynamics of a modelSN2 reaction in water | 2.8 | 310 | Citations (PDF) |
| 196 | Outer-sphere electron-transfer reactions and frequency-dependent friction | 3.1 | 486 | Citations (PDF) |
| 197 | Transition-state solvent effects on atom transfer rates in solution | 15.0 | 44 | Citations (PDF) |
| 198 | Molecular dynamics of the A+BC reaction in rare gas solution | 2.8 | 148 | Citations (PDF) |
| 199 | A mechanism for carbon-hydrogen vibrational relaxation in alkanes | 3.1 | 50 | Citations (PDF) |
| 200 | Dynamics of the A + BC reaction in solution | 2.7 | 35 | Citations (PDF) |
| 201 | Chemical reaction rates and solvent friction | 1.1 | 106 | Citations (PDF) |
| 202 | Probability oscillations in single pass curve crossings: Semiclassical predictions of nonmonotonic dependence on crossing velocity | 2.8 | 6 | Citations (PDF) |
| 203 | Classical dynamics of intramolecular energy flow and overtone‐induced dissociation in HO2H and HO2D | 2.8 | 103 | Citations (PDF) |
| 204 | Double well isomerization rate constants in solution | 2.7 | 78 | Citations (PDF) |
| 205 | A model study of overtone-induced isomerization: The role of non-linear resonances | 2.7 | 32 | Citations (PDF) |
| 206 | Overtone-induced dissociation of hydrogen peroxide: A classical trajectory study | 2.7 | 63 | Citations (PDF) |
| 207 | Coriolis-induced intramolecular vibrational energy flow between anharmonic normal modes | 2.7 | 51 | Citations (PDF) |
| 208 | Time-dependent fluorescence solvent shifts, dielectric friction, and nonequilibrium solvation in polar solvents | 3.1 | 556 | Citations (PDF) |
| 209 | Intramolecular vibrational relaxation and spectra of CH and CD overtones in benzene and perdeuterobenzene | 2.8 | 376 | Citations (PDF) |
| 210 | Classical dynamics of highly excited CH and CD overtones in benzene and perdeuterobenzene | 2.8 | 177 | Citations (PDF) |
| 211 | A simple dipole isomerization model for non-equilibrium solvation dynamics in reactions in polar solvents | 2.2 | 115 | Citations (PDF) |
| 212 | Quantum dynamic analysis of energy transfer in model hydrocarbons | 2.7 | 46 | Citations (PDF) |
| 213 | Quantum dynamics of energy transfer between bonds in coupled Morse oscillator systems | 2.8 | 67 | Citations (PDF) |
| 214 | Frequency-dependent friction and solution reaction rates | 3.1 | 87 | Citations (PDF) |
| 215 | Polarization diffusion effects on reaction rates in polar solvents | 2.7 | 73 | Citations (PDF) |
| 216 | Polarization diffusion and dielectric friction | 2.7 | 62 | Citations (PDF) |
| 217 | Nonequilibrium solvation dynamics in solution reactions | 2.8 | 247 | Citations (PDF) |
| 218 | Current status of transition-state theory | 3.1 | 842 | Citations (PDF) |
| 219 | Fermi resonance from a curvilinear perspective | 3.1 | 121 | Citations (PDF) |
| 220 | Nonlinear resonances and vibrational energy flow in model hydrocarbon chains | 2.8 | 134 | Citations (PDF) |
| 221 | Current status of transition-state theory | 3.1 | 29 | Citations (PDF) |
| 222 | Slow vibrational relaxation in picosecond iodine recombination in liquids | 2.8 | 159 | Citations (PDF) |
| 223 | Hydrodynamic interaction effects on isomerization rates in chain molecules | 2.8 | 9 | Citations (PDF) |
| 224 | Energy diffusion‐controlled reactions in solution | 2.8 | 147 | Citations (PDF) |
| 225 | Reactive paths in the diffusion limit | 2.8 | 63 | Citations (PDF) |
| 226 | Dynamical polar solvent effects on solution reactions: A simple continuum model | 2.8 | 246 | Citations (PDF) |
| 227 | Classical dynamics of energy transfer between bonds in ABA triatomics | 2.8 | 218 | Citations (PDF) |
| 228 | Quantum mechanics of local mode ABA triatomic molecules | 2.8 | 150 | Citations (PDF) |
| 229 | Vibrational energy transfer from highly excited anharmonic oscillators. Dependence on quantum state and interaction potential | 2.8 | 87 | Citations (PDF) |
| 230 | Intramolecular vibrational relaxation of CH overtones in benzene | 2.7 | 129 | Citations (PDF) |
| 231 | Reaction rate constant for the BGK model | 2.7 | 22 | Citations (PDF) |
| 232 | Vibrational-translational energy transfer from highly excited anharmonic oscillators | 2.7 | 28 | Citations (PDF) |
| 233 | Saddle point model for atom transfer reactions in solution | 2.8 | 102 | Citations (PDF) |
| 234 | Reactive modes in condensed phase reactions | 2.8 | 268 | Citations (PDF) |
| 235 | The stable states picture of chemical reactions. I. Formulation for rate constants and initial condition effects | 2.8 | 243 | Citations (PDF) |
| 236 | The stable states picture of chemical reactions. II. Rate constants for condensed and gas phase reaction models | 2.8 | 1,336 | Citations (PDF) |
| 237 | Stochastic trajectory simulation of iodine recombination in liquids | 2.8 | 95 | Citations (PDF) |
| 238 | Short range caging effects for reactions in solution. II. Escape probability and time dependent reactivity | 2.8 | 59 | Citations (PDF) |
| 239 | Kinetic energy relaxation of a test particle in a dense fluid | 2.8 | 9 | Citations (PDF) |
| 240 | Short range caging effects for reactions in solution. I. Reaction rate constants and short range caging picture | 2.8 | 161 | Citations (PDF) |
| 241 | Coupling of translational and reactive dynamics for a simple lattice model | 1.1 | 17 | Citations (PDF) |
| 242 | Coupling of translational and reactive dynamics for a Fokker–Planck model | 2.8 | 55 | Citations (PDF) |
| 243 | On the description of reactions in solution | 2.7 | 45 | Citations (PDF) |
| 244 | On reaction rate constants and rate kernels | 2.7 | 23 | Citations (PDF) |
| 245 | Reactive dynamics for diffusive barrier crossing | 2.8 | 83 | Citations (PDF) |
| 246 | Initial condition effects for diffusive barrier crossing | 2.8 | 31 | Citations (PDF) |
| 247 | Microscopic boundary layer effects and rough sphere rotation | 2.8 | 64 | Citations (PDF) |
| 248 | Particle rotation and translation in a fluid with spin | 2.7 | 24 | Citations (PDF) |
| 249 | Slip boundary condition for rough sphere rotation | 2.7 | 47 | Citations (PDF) |
| 250 | Slip boundary condition and rough sphere angular velocity correlations | 2.7 | 23 | Citations (PDF) |
| 251 | Rotational relaxation for a rough particle model | 2.7 | 7 | Citations (PDF) |
| 252 | Microscopic theory of brownian motion | 2.7 | 13 | Citations (PDF) |
| 253 | Microscopic theory of brownian motion | 2.7 | 12 | Citations (PDF) |
| 254 | Nonlinear momentum relaxation of an impurity in a harmonic chain | 1.1 | 4 | Citations (PDF) |
| 255 | Nonlinear fluctuations in master equation systems. I. Velocity correlation function for the Rayleigh model | 2.8 | 18 | Citations (PDF) |
| 256 | Initial condition effects for a Brownian particle in a harmonic chain | 1.1 | 16 | Citations (PDF) |
| 257 | On the Fokker-Planck equation for the linear chain | 2.2 | 25 | Citations (PDF) |
| 258 | Transient initial condition effects for Brownian particle motion | 2.8 | 32 | Citations (PDF) |
| 259 | On Hydrodynamic Models for Brownian Motion | 2.8 | 37 | Citations (PDF) |
