Reaction rate constant plays an essential role in understanding a wide range of processes in chemistry, biochemistry and physics, and thus it is very intuitive for researchers to have a first look at the rate constant of a chemical reaction. This book describes the recent efforts on rate constant computations for reactions in gas phase, solutions and solid-state, covering those on developing new theories, modifying and improving the previously established ones, evaluating the quality of various kinds of theories, mechanistic analyses with rate constant computation, recent interest and the…mehr
Reaction rate constant plays an essential role in understanding a wide range of processes in chemistry, biochemistry and physics, and thus it is very intuitive for researchers to have a first look at the rate constant of a chemical reaction. This book describes the recent efforts on rate constant computations for reactions in gas phase, solutions and solid-state, covering those on developing new theories, modifying and improving the previously established ones, evaluating the quality of various kinds of theories, mechanistic analyses with rate constant computation, recent interest and the hottest issues in the area. An essential read for all chemists, physicists, biochemists working in the field.
Elementary Reactions: Rate Constants and their Temperature-Dependence; Rate Constant Calculation of Benzylperoxy Radical Isomerization; Rate constants and the kinetic isotope effects in multiproton transfer reactions: a case study of ClONO2+HCl¿HNO3+Cl2 reactions with water clusters with canonical variational transition state theory using direct ab initio dynamics approach; Statistico-Dynamical and Multiscale Modeling of Cluster Dissociation; A mixed quantum-classical view to the kinetic of chemical reactions involving multiple electronic states; Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide; Dynamics of Chemical Reaction around a Saddle Point - What divides reacting and non-reacting trajectories?; Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions; Understanding reactivity with reduced potential energy landscapes: recent advances and new directions; Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes; Free energetics and kinetics of charge transfer and shift reactions in room-temperature ionic Liquids; Semiclassical treatments of electron transfer rate from weak to strong electronic coupling regime; Modifed Zusman equation for quantum solvation dynamics and rate processes; Time-dependent treatment of SVRT model for polyatom-polyatom reaction; Role of Water in Radical Reactions: Molecular Simulation and Modelling; Molecular Modelling of Proton Transfer Kinetics in Biological Systems; Putting together the pieces: global description of valence and long-range forces via combined hyperbolic inverse-power representation of the potential energy surface for use in reaction dynamics; Extension of Marcus rate theory to electron-transfer reactions with large solvation changes; Theoretical studies on mechanism and kinetics of atmospheric chemical reactions (waiting); Computation of Intrinsic RRKM and Non-RRKM Unimolecular; Rate Constants (waiting)
Elementary Reactions: Rate Constants and their Temperature-Dependence; Rate Constant Calculation of Benzylperoxy Radical Isomerization; Rate constants and the kinetic isotope effects in multiproton transfer reactions: a case study of ClONO2+HCl¿HNO3+Cl2 reactions with water clusters with canonical variational transition state theory using direct ab initio dynamics approach; Statistico-Dynamical and Multiscale Modeling of Cluster Dissociation; A mixed quantum-classical view to the kinetic of chemical reactions involving multiple electronic states; Adiabatic Treatment of Torsional Anharmonicity and Mode Coupling in Molecular Partition Functions and Statistical Rate Coefficients: Application to Hydrogen Peroxide; Dynamics of Chemical Reaction around a Saddle Point - What divides reacting and non-reacting trajectories?; Derivation of Rate Constants from Accurate Quantum Wave Packet Theory for Nonadiabatic and Adiabatic Chemical Reactions; Understanding reactivity with reduced potential energy landscapes: recent advances and new directions; Quantum-Classical Liouville Dynamics of Condensed Phase Quantum Processes; Free energetics and kinetics of charge transfer and shift reactions in room-temperature ionic Liquids; Semiclassical treatments of electron transfer rate from weak to strong electronic coupling regime; Modifed Zusman equation for quantum solvation dynamics and rate processes; Time-dependent treatment of SVRT model for polyatom-polyatom reaction; Role of Water in Radical Reactions: Molecular Simulation and Modelling; Molecular Modelling of Proton Transfer Kinetics in Biological Systems; Putting together the pieces: global description of valence and long-range forces via combined hyperbolic inverse-power representation of the potential energy surface for use in reaction dynamics; Extension of Marcus rate theory to electron-transfer reactions with large solvation changes; Theoretical studies on mechanism and kinetics of atmospheric chemical reactions (waiting); Computation of Intrinsic RRKM and Non-RRKM Unimolecular; Rate Constants (waiting)
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