An entropic intermediate is defined as a free energy minimum that is not a potential energy
minimum; the favorable entropy in this region of the potential surface is responsible for the …

Criegee intermediates are produced in the ozonolysis of unsaturated hydrocarbons in the
troposphere, and understanding their fate is a prerequisite to modeling climate-controlling …

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 goal of the present work is modeling the kinetics of a key reaction involved in the
combustion of the biofuel 2-butanol. To accomplish this we extended multi-path variational …

The interface for VENUS and NWChem, and the resulting software package for direct
dynamics simulations are described. The coupling of the two codes is considered to be a …

Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We
employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) …

An algorithm is described for computing rate constants with semi-classical transition state
theory (SCTST) formulated by Miller and coworkers. SCTST incorporates non-separable …

An unusual intramolecular kinetic isotope effect (KIE) in the reaction of dichloroketene with
cis-2-butene does not fit with a simple asynchronous cycloaddition transition state, but it can …

Multidimensional tunneling calculations are carried out for 13 reactions, to test the scope of
heavy‐atom tunneling in organic chemistry, and to check the accuracy of one‐dimensional …

The kinetics of three unimolecular reactions of the n-propylperoxy radical were studied by
canonical variational transition state theory and multidimensional small curvature tunneling …