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 …

Through the joint forces of computation and experiment, the detailed mechanism of the Lu
phosphine catalyzed (3+ 2) cycloaddition of allenoates and alkenes has been elucidated …

This paper presents a general method for reaction-path calculations with redundant
curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of …

Bimolecular rate constants have been measured for reactions that involve hydrogen atom
transfer (HAT) from hydroxylamines to nitroxyl radicals, using the stable radicals TEMPO•(2 …

The role of quantum tunneling in hydrogen shift in linear heptyl radicals is explored using
multidimensional, small-curvature tunneling method for the transmission coefficients and a …

The intramolecular 13C kinetic isotope effects for the ring-opening of cyclopropylcarbinyl
radical were determined over a broad temperature range. The observed isotope effects are …

Calculations on the role of tunneling in the degenerate Cope rearrangements of
semibullvalene (1) and barbaralane (3) predict that, at temperatures below 40 K, tunneling …

Rate coefficients are calculated using canonical variational transition state theory with
multidimensional tunneling (CVT/SCT) for the reactions H+ H2O2→ H2O+ OH (1a) and H+ …

Dual-level dynamics calculation with variational transition state theory including
multidimensional tunneling has been performed on the isomerization reaction of cyclic …

B3LYP/6-31G (d) calculations have been performed on the ring opening of
cyclopropylcarbinyl radical 1 to 3-buten-1-yl radical 2. The dynamics of the reaction have …