Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …

We present an overview of the current status of transition-state theory and its
generalizations. We emphasize (i) recent improvements in available methodology for …

Classical chemical dynamics simulations of post-transition state dynamics are reviewed.
Most of the simulations involve direct dynamics for which the potential energy and gradient …

The implementation of variational transition state theory (VTST) for long-range asymptotic
potential forms is considered, with particular emphasis on the energy and total angular …

This work presents an in-depth discussion on the nonequilibrium dissociation of O2
molecules colliding with O atoms, combining quasi-classical trajectory calculations, master …

A survey is presented of theoretical models and computational studies for unimolecular
reaction dynamics. Intrinsic RRKM and non-RRKM dynamics are described, and properties …

Ab initio microcanonical rate constants were computed using Semi-Classical Transition
State Theory (SCTST) and used in two master equation formulations (1D, depending on …

In the present work, we investigate how nuclear quantum effects modify the temperature
dependent rate constants and, consequently, the activation energies in unimolecular …

Classical trajectory calculations, performed on an analytic potentialenergy function derived
from ab initio calculations, are used to study the intramolecular and unimolecular dynamics …

A previous trajectory study of the dissociation of Cl−... CH3Cl complexes formed by Cl−+
CH3Cl association is further analyzed to determine (1) the relationship between classical …