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

With advances in ab initio theory, it is now possible to calculate electronic energies within
chemical (< 1 kcal/mol) accuracy. However, it is still challenging to represent faithfully a …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

In a recent paper, we have developed an efficient implementation of the ring polymer
molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in …

Molecular beam experiments provide fascinating data on how atoms move in the course of
chemical reactions. In order to theoretically reproduce these data at relatively low …

Crossed molecular beam experiments and accurate quantum scattering calculations have
been carried out for the polyatomic H+ CD4→ HD+ CD3 reaction. Unprecedented …

We report a permutationally invariant global potential energy surface (PES) for the H+ CH 4
system based on∼ 63 000 data points calculated at a high ab initio level (UCCSD (T) …

The thermal rate coefficients and kinetic isotope effects have been calculated using ring
polymer molecular dynamics (RPMD) for the prototypical reactions between methane and …

Seven-dimensional time-dependent wave packet calculations have been carried out for the
title reaction to obtain reaction probabilities and cross sections for CHD 3 in J 0= 1, 2 …

A new analytical potential energy surface is presented for the reaction of hydrogen
abstraction from methane by a hydrogen atom. It is based on an analytical expression …