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

This review focuses on the calculation of rovibrational energies of polyatomic molecules
using the code MULTIMODE. This code, which uses normal coordinates and a hierarchical n …

Since the discovery of roaming as an alternative molecular dissociation pathway in
formaldehyde (H2CO), it has been indirectly observed in numerous molecules. The …

In this article, we review state-of-the-art methods for computing vibrational energies of
polyatomic molecules using quantum mechanical, variationally-based approaches. We …

The theory and first implementation of a vibrational coupled cluster (VCC) method for
calculations of the vibrational structure of molecules is presented. Different methods for …

Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …

An automatic procedure for the generation of potential energy surfaces based on high level
ab initio calculations is described. It allows us to determine the vibrational wave functions for …

This review describes the vibrational self-consistent field (VSCF) method and its other
variants for computing anharmonic vibrational spectroscopy of biological molecules. The …

We combine the high dimensional model representation (HDMR) idea of Rabitz and co-
workers [J. Phys. Chem. 110, 2474 (2006)] with neural network (NN) fits to obtain an …

A number of recently developed theoretical methods for the calculation of vibrational
energies and wave functions are reviewed. Methods for constructing the appropriate …