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 fundamental theory of the geometric phase is summarized in a way suitable for use in
molecular systems treated by the Born-Oppenheimer approach. Both Abelian and non …

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

Using systematic sequences of correlation consistent Gaussian basis sets from double to
sextuple zeta quality, the classical barrier height of the H+ H2 exchange reaction has been …

It is widely recognized nowadays that conical intersections of molecular potential-energy
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …

The process of molecule formation in the primordial gas is considered in the framework of
Friedmann cosmological models from redshift z= 1e4 to z= 0. First, a comprehensive …

This review discusses the current state of the art of theoretical descriptions, and
computational treatments, of nonadiabatic processes; reviews how the field got to this point; …

Theory has established the importance of geometric phase (GP) effects in the adiabatic
dynamics of molecular systems with a conical intersection connecting the ground-and …

A new way of fitting ab initio values of the potential energy of triatomic molecules is
discussed. The new functional form proposed for the potential energy function satisfies …

The Born–Oppenheimer treatment leads to the adiabatic framework where the non-adiabatic
terms are the physical entities responsible for the coupling between adiabatic states. The …