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

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

The demonstration of strong and ultrastrong coupling regimes of cavity QED with polyatomic
molecules has opened new routes to control chemical dynamics at the nanoscale. We show …

A description of the ab initio quantum chemistry package GAMESS is presented. Chemical
systems containing atoms through radon can be treated with wave functions ranging from …

The absolute rate theory of Eyring, 1 which provided a highly useful theoretical tool for
studying chemical reactions, is essentially associated with the concept of “transition state”, a …

A new algorithm is presented for obtaining points on a steepest descent path from the
transition state of the reactants and products. In mass‐weighted coordinates, this path …

The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum
chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Kenichi Fuk~ i fore, the electrophilic substitution in napht~ alene, for instance, such as
nitration, yields a-substituted derivatives predo~ inantly was not so easy to answer. That was …

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