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 …

To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and
the ethane molecule, an analytical full-dimensional potential energy surface was developed …

We here suggest and evaluate a methodology for the measurement of specific interatomic
distances from a combination of theoretical calculations and experimentally measured 13C …

Thermal rate constants and several kinetic isotope effects were evaluated for the OH+ CH4
hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular …

We report a comprehensive ab initio investigation of the OH+ CH4/C2H6 reactions using a
high-level composite approach based on CCSD (T)-F12b/aug-cc-pVTZ geometries and …

This article presents a multifaceted study of the reaction H+ C 2 H 6→ H 2+ C 2 H 5 and
three of its deuterium-substituted isotopologs. First we present high-level electronic structure …

Plant nitrate reductase, the enzyme that reduces nitrate (NO3–) to nitrite (NO2–), is known to
fractionate N isotopes, depleting nitrite in 15N compared with substrate nitrate. Nearly 20 …

Thermal rate coefficients for the title reaction and its various isotopologues are computed
using a tunneling-corrected transition-state theory on a global potential energy surface …

Quantum mechanical electronic structure calculations are playing an increasingly useful role
in many areas of mineralogy and geochemistry. This review introduces the density functional …