Advanced low-temperature combustion concepts that rely on compression ignition have
placed new technological demands on the modeling of low-temperature oxidation in general …

One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

Butenes are intermediates ubiquitously formed by decomposition and oxidation of larger
hydrocarbons (eg alkanes) or alcohols present in conventional or reformulated fuels. In this …

Isobutene is an important intermediate in the pyrolysis and oxidation of higher-order
branched alkanes, and it is also a component of commercial gasolines. To better understand …

A new composite density functional theory (DFT) method is presented. It is based on ωB97X-
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …

With numerous new quantum chemistry methods being developed in recent years and the
promise of even more new methods to be developed in the near future, it is clearly critical …

The basis-set convergence of the electronic correlation energy in the water molecule is
investigated at the second-order Mo/ller–Plesset level and at the coupled-cluster singles …

Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental
geometries are computed at the levels of second-order perturbation theory (MP2) and …

Due to the rapid advance in analytical methods, a large detail of intermediate products from
the low temperature oxidation of hydrocarbon fuels in jet stirred reactors became recently …

For molecules containing second row atoms, unacceptable errors have been found in
extrapolating dissociation energies calculated with the standard correlation consistent basis …