Reaction Rate Constant Computations (eBook)

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)