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 …

▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …

Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …

Although many aspects of enzyme catalysis have been constructively analyzed, 1-52 there
are still many aspects that are imperfectly understood. Of particular interest in this regard are …

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 …

Enzymes continue to be the subject of intensive research efforts because of their ability to
accelerate chemical reactions by factors as large as 1020 with extraordinary selectivity. 1 …

We present new reaction pathways relevant to low-temperature oxidation in gaseous and
condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which …

The open‐source statistical mechanics software described here, Arkane–Automated
Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic …

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 …