The chemistry of the atmosphere encompasses a vast number of reactions acting on a
plethora of intermediates. These reactions, occurring sequentially and in parallel, give rise to …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …

A theoretical study of the mechanism and kinetics of the OH radical reactions with aliphatic
ethers is presented. Several methods were evaluated using the 6-311++ G (d, p) basis set …

In this paper, for the hydrogen abstraction reaction of HCHO by OH radicals assisted by
water, formic acid, or sulfur acid, the possible reaction mechanisms and kinetics have been …

Quantum chemical calculations at QCISD and CCSD (T) levels of theory have been
performed to investigate the effect of NH3 and HCO2H on the reaction between OH• and …

The mechanism of the Baeyer–Villiger rearrangement is modelled for the reaction of
propanone with trifluoroperacetic acid, catalyzed by trifluoroacetic acid in dichloromethane …

The formic acid catalyzed gas‐phase reaction between H2O and SO3 and its reverse
reaction are respectively investigated by means of quantum chemical calculations at the …

A theoretical study is presented on the mechanism of OH reactions with three unsaturated
aldehydes, relevant to atmospheric chemistry. Using acrolein as test molecule, several …

In this work, we have revisited the mechanism of the acetone+ OH radical reaction assisted
by a single water molecule simulating atmospheric conditions. Density functional methods …