Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in developing chemical kinetics models for …

Low-pressure-limit microcanonical (collisional activation) and thermal rate constants are
predicted using a combination of automated ab initio potential energy surface construction …

Collision rate constants and third‐body collision efficiencies are calculated for more than
300 alkanes, alcohols, and hydroperoxides, for the bath gases He, Ar, H2, and N2, and from …

Low-pressure-limit microcanonical rate constants, κ0 (E, J), describe the rate of activating
bath gas collisions in a unimolecular reaction and are calculated here using classical …

One hundred years ago, at an earlier Faraday Discussion meeting, Lindemann presented a
mechanism that provides the foundation for contemplating the pressure dependence of …

In this article, a coupled PBE-CFD framework has been proposed to study counterflow non-
premixed flames and soot formation under an external electric field. This framework …

The precious metal palladium has exhibited well catalytic effect on soot oxidation. In order to
study the catalytic mechanism of palladium on soot oxidation, the oxidation process of …

Lennard-Jones (LJ) parameters, ie collision diameter and well depth, of benzene and
polycyclic aromatic hydrocarbons (PAHs) interacting with bath gases helium and nitrogen …

The hydrogen abstraction (HB) and addition reactions (HD) by H radicals are examined on a
series of polycyclic aromatic hydrocarbon (PAH) monomers and models of quasi-surfaces …