Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

An updated H2/O2 kinetic model based on that of Li et al.(Int J Chem Kinet 36, 2004, 566–
575) is presented and tested against a wide range of combustion targets. The primary …

The convergence of ab initio predictions to the one-and n-particle limits has been
systematically explored for several conformational energy prototypes: the inversion barriers …

Ten stationary points on the water dimer potential energy surface have been characterized
with the coupled-cluster technique which includes all single and double excitations as well …

A two transition state model is applied to the study of the addition of hydroxyl radical to
ethylene. This reaction serves as a prototypical example of a radical− molecule reaction with …

A benchmark theoretical study of the electronic ground state and of the vertical and adiabatic
singlet-triplet (ST) excitation energies of benzene (n= 1) and n-acenes (C 4 n+ 2 H 2 n+ 4) …

A variational multifaceted dividing surface generalization of the variable reaction coordinate
(VRC) approach is described. This approach involves the incorporation and optimization of …

Twenty-five years ago, the two main pillars of quantum chemistry—density functional and
composite ab initio theories—were recognized with a Nobel Prize in Chemistry awarded to …

This article describes a detailed theoretical analysis of the reaction between allyl and
propargyl. In this analysis, we employ high-level electronic structure calculations to …