Empirical, highly accurate non-relativistic electronic total atomization energies (eTAEs) are
established by combining experimental or computationally converged treatments of the …

Fluorinated species have a pivotal role in semiconductor material chemistry and some of
them have been detected beyond the Earth's atmosphere. Achieving good energy accuracy …

The rearrangement of fulvene to benzene is believed to play an important role in the
formation of soot during hydrocarbon combustion. Previous work has identified two possible …

The bond dissociation energy of methylidyne, D0 (CH), is studied using an improved version
of the High-Accuracy Extrapolated ab initio Thermochemistry (HEAT) approach as well as …

The thermochemistry of halocarbon species containing iodine and bromine is examined
through an extensive interplay between new Feller–Peterson–Dixon (FPD) style composite …

The centre of the Milky Way contains stellar populations spanning a range in age and
metallicity, with a recent star formation burst producing young and massive stars. Chemical …

We investigated the interlinked N–H and N–C photochemistry of primary and secondary
amines via the state-resolved detection of vibrationally excited CH3 product and H atom …

A master equation (ME) analysis of available experimental data has been carried out on the
reaction HO2+ NO2+ M⇋ HO2NO2+ M (1a)/(− 1a). The analysis, based on the ME code …

A new strategy is presented for computing anharmonic partition functions for the motion of
adsorbates relative to a catalytic surface. Importance sampling is compared with …

High-level coupled cluster theory, in conjunction with Active Thermochemical Tables (ATcT)
and E, J-resolved master equation calculations, was used in a study of the title reactions …