Hierarchical, convergent ab initio benchmark computations were performed followed by a
systematic analysis of DFT performance for five pericyclic reactions comprising Diels-Alder …

Environmentally persistent free radicals are pollutants recently detected in most
environmental matrices such as fly ash, aerosols, soils and sediments. Their generation and …

The objective of this work is to present a unified collection of structural and chemical
information on a series of neutral chemical tri-elemental species up to a molecular formula C …

Theoretically predicted rate coefficient parameters play an increasing role in combustion
kinetic models. Understanding the uncertainty propagation during RRKM/master equation …

The quantitative detection of reaction products at low temperature is crucial for the
understanding of low-temperature chemistry, in part due to the increased importance of …