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

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 …

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 …

C2–C4 alcohols are advantageous blendstocks identified by many research groups,
including the US Department of Energy Co-Optima Initiative, towards enabling efficient …

Multi-path variational transition state theory (MP-VTST) provides a conformationally
complete framework for calculating gas-phase rate constants. For reactions in which the …

Propanol and butanol isomers have received significant research attention as promising fuel
additives or neat biofuels. Robust chemical kinetic models are needed that can provide …

Chemical kinetics plays a fundamental role in the understanding and modeling of
tropospheric chemical processes, one of the most important being the atmospheric …

The potential energy surface involved in the thermal decomposition of 1-propanol radicals
was investigated in detail using automated codes (tsscds2018 and Q2DTor). From the …

The OH radical plays an important role in combustion, and isopentanol (3-methylbutan-1-ol)
is a promising sustainable fuel additive and second-generation biofuel. The abstractions of …