This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

The accurate prediction of rate constants for chemical reactions in solution, using
computational methods, is a challenging task. In this work, a computational protocol …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

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

This review describes the application of variational transition state theory (VTST) to the
calculation of chemical reaction rates. In 1985, two of us, together with Alan D. Isaacson …

Oxidative stress is frequently caused by an excess of free radicals and has been associated
with a wide variety of health disorders. Therefore, finding strategies for scavenging free …

Three procedures for incorporating higher level electronic structure data into reaction path
dynamics calculations are tested. In one procedure, variational transition state theory with …

We present a new formulation of variational transition state theory (VTST) called multi-
structural VTST (MS-VTST) and the use of this to calculate the rate constant for the 1, 4 …

Five isomerization reactions involving intramolecular hydrogen-transfer in butoxyl radicals
have been studied using variational transition state theory with small curvature tunneling. A …