This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

Alternative transportation fuels, preferably from renewable sources, include alcohols with up
to five or even more carbon atoms. They are considered promising because they can be …

Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …

We present a new approximation for calculating partition functions and thermodynamic
functions by the multistructural method with torsional anharmonicity (MS-T). The new …

We present a Fortran program package, MSTor, which calculates partition functions and
thermodynamic functions of complex molecules involving multiple torsional motions by the …

Biofuels are considered as potentially attractive alternative fuels that can reduce
greenhouse gas and pollutant emissions. iso-Pentanol is one of several next-generation …

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

Identification of internal-rotation modes in the normal-mode analysis of complex molecules
is important for accurately describing the thermodynamic properties and kinetics of complex …

The decomposition kinetics of the hydroxybutyl and butoxy radicals (C4H9O) arising via H
abstraction from n-butanol were studied theoretically with ab initio transition-state-theory …

TUMME is a program for assembling and solving master equations for gas-phase chemical
kinetics based on chemically significant eigenmodes. TUMME has interfaces to the …