Paper
Ab initio rate coefficients for the reaction of OH and H2O2 under upper troposphere and lower stratosphere conditions
The reaction between hydrogen peroxide (H2O2) and hydroxyl radical (OH) plays an important role in the upper troposphere and lower stratosphere (UTLS).
Paper
Bimolecular sinks of Criegee intermediates derived from hydrofluoroolefins – a computational analysis
When haloalkene refrigerants break down, this study shows that the resultant halogenated Criegee intermediates have an enhanced capacity to deplete many gaseous pollutants (e.g. HCHO & SO2) but also produce atmospheric contaminants (e.g. SO3 & TFA).
Paper
Accretion product formation in the self-reaction of ethene-derived hydroxy peroxy radicals
In this work, we find significant branching to an accretion product in the self-reaction of ethene-derived hydroxy peroxy radicals.
About this collection
The overall scope is molecular-level computational studies relevant to atmospheric chemistry. We especially welcome studies elucidating or quantifying reaction mechanisms, e.g. unimolecular hydrogen shifts, cyclization and scission reactions, as well as bimolecular reactions such as radical-radical recombination. Laboratory studies with computational support are also warmly welcomed, as are studies on systems relevant to both combustion and atmospheric chemistry. Both qualitative studies (e.g. presenting novel reaction mechanisms) and quantitative studies (e.g. structure-activity relationships) are within the scope of the collection.