Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

Conspectus Mode specificity is defined by the differences in reactivity due to excitations in
various reactant modes, while bond selectivity refers to selective bond breaking in a …

The accurate prediction of rate constants for chemical reactions in solution, using
computational methods, is a challenging task. In this work, a computational protocol …

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 …

Neural network (NN) potential energy surfaces (PESs) have been widely used in atomistic
simulations with ab initio accuracy. While constructing NN PESs, their training data points …

The ability to predict the pressure dependence of chemical reaction rates would be a great
boon to kinetic modeling of processes such as combustion and atmospheric chemistry. This …

The CH3+ OH bimolecular reaction and the dissociation of methanol are studied
theoretically at conditions relevant to combustion chemistry. Kinetics for the CH3+ OH …

An ab initio transition state theory based procedure for accurately predicting the combination
kinetics of two alkyl radicals is described. This procedure employs direct evaluations of the …

Sulfuric acid can act as a catalyst of its own formation. We have carried out a computational
investigation on the gas-phase formation of H2SO4 by hydrolysis of SO3 involving one and …

Thermal rate constants are calculated for the H+ CH4→ CH3+ H2 reaction employing the
potential energy surface of Espinosa-García (Espinosa-García, JJ Chem. Phys. 2002, 116 …