Eyringpy is a modular program for calculating thermochemical properties and rate constants
for reactions in the gas phase and in solution. The code is written in Python and it has a user …

We present a detailed budget of formic and acetic acids, two of the most abundant trace
gases in the atmosphere. Our bottom-up estimate of the global source of formic and acetic …

In this work, we have carried out a systematic study of the antioxidant activity of trans-
resveratrol toward hydroxyl (• OH) and hydroperoxyl (• OOH) radicals in aqueous simulated …

Dopamine is known to be an efficient antioxidant and to protect neurocytes from oxidative
stress by scavenging free radicals. In this work, we have carried out a systematic quantum …

The ubiquitous presence of cyclic volatile methylsiloxanes (cVMS) in the global atmosphere
has recently raised environmental concern. In order to assess the persistence and long …

Nicotine (NCT) is a prevalent and highly poisonous tobacco alkaloid found in wastewater
discharge. Advanced oxidative processes (AOP) are radical interactions between harmful …

Secondary organic aerosols (SOAs) influence the Earth's climate and threaten human
health. Aromatic hydrocarbons (AHs) are major precursors for SOA formation in the urban …

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 …

The gas phase reaction between formic acid and hydroxyl radical has been investigated
with high level quantum mechanical calculations using DFT-B3LYP, MP2, CASSCF, QCISD …

Chemical kinetics plays a fundamental role in the understanding and modeling of
tropospheric chemical processes, one of the most important being the atmospheric …