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 paper reviews the construction of molecular potential-energy surfaces by an
interpolation method which has been developed over the last several years. The method …

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

Many methods for correcting harmonic partition functions for the presence of torsional
motions employ some form of one-dimensional torsional treatment to replace the harmonic …

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 …

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

Many chemical reactions take place on a single Born–Oppenheimer potential energy
surface, 1–3 and the evaluation of such surfaces is an essential prerequisite for theoretical …

We present a new approximation for calculating partition functions and thermodynamic
functions by the multistructural method with torsional anharmonicity (MS-T). The new …

The CH3+ OH bimolecular reaction and the dissociation of methanol are studied
theoretically at conditions relevant to combustion chemistry. Kinetics for the CH3+ OH …

Complex molecules often have many structures (conformations) of the reactants and the
transition states, and these structures may be connected by coupled-mode torsions and …