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 …

There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …

As the main constituent of natural gas, alkanes are arguably Nature's most plentiful organic
base chemicals that are easily accessible. Chemists have long coveted the use of alkanes …

The OH radical is the most important radical in combustion and in the atmosphere, and
methanol is a fuel and antifreeze additive, model biofuel, and trace atmospheric constituent …

The influence of vibrational excitation on chemical reaction dynamics is well understood in
triatomic reactions, but the multiple modes in larger systems complicate efforts toward the …

To provide a systematic and rigorous re-examination of the well-known Polanyi's rules,
excitation functions of several A+ BC (v= 0, 1) reactions are determined using the …

The reaction of the chlorine atom with methane has been the focus of numerous studies that
aim to test, extend, and/or modify our understanding of mode-selective reactivity in …

Experimental studies of the chemical reaction dynamics of vibrationally excited molecules
reveal the ability of different vibrations to control the course of a reaction. This Perspective …

The ability to predict mode/bond selectivity and energy disposal is of central importance for
controlling chemical reactions. We argue that the transition state plays a critical role in state …