Theoretical studies of atmospheric reaction mechanisms in the troposphere
L Vereecken, JS Francisco - Chemical Society Reviews, 2012 - pubs.rsc.org
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 …
plethora of intermediates. These reactions, occurring sequentially and in parallel, give rise to …
DMS and MSA measurements in the Antarctic Boundary Layer: impact of BrO on MSA production
In situ measurements of dimethyl sulphide (DMS) and methane sulphonic acid (MSA) were
made at Halley Station, Antarctica (75° 35'S, 26° 19'W) during February 2004–February …
made at Halley Station, Antarctica (75° 35'S, 26° 19'W) during February 2004–February …
Decomposition of polycyclic aromatic hydrocarbons in atmospheric aqueous droplets through sulfate anion radicals: an experimental and theoretical study
Polycyclic aromatic hydrocarbons (PAHs) are environmental pollutants that have received
considerable attention because of their carcinogenic and mutagenic effects. PAHs can be …
considerable attention because of their carcinogenic and mutagenic effects. PAHs can be …
A DFT study on the addition and abstraction reactions of thiourea with hydroxyl radical
MM Kabanda, KRN Serobatse - Journal of Sulfur Chemistry, 2018 - Taylor & Francis
The thiourea+• hydrogen atom transfer mechanism has been investigated theoretically for
the first time. The objectives of the study OHhave been to elucidate the nature of the reaction …
the first time. The objectives of the study OHhave been to elucidate the nature of the reaction …
Mechanism and kinetics of the atmospheric degradation of 2-formylcinnamaldehyde with O3 and hydroxyl OH radicals – a theoretical study
D Thangamani, R Shankar, S Vijayakumar… - Molecular …, 2016 - Taylor & Francis
In the present investigation, the reaction mechanism and kinetics of 2-f
ormylcinnamaldehyde (2-FC) with O3 and hydroxyl OH radicals were studied. The reaction …
ormylcinnamaldehyde (2-FC) with O3 and hydroxyl OH radicals were studied. The reaction …
Theoretical mechanism for the oxidation of thiourea by hydrogen peroxide in gas state
W Zhou, K Peng, FM Tao - Journal of Molecular Structure: THEOCHEM, 2007 - Elsevier
This article presents a theoretical reaction mechanism for the oxidation of thiourea by
hydrogen peroxide using density functional theory and ab initio methods. This work also …
hydrogen peroxide using density functional theory and ab initio methods. This work also …
Theoretical investigation for the reactions of hydrogen atom with dimethyl sulfide, ethyl methyl sulfide: Mechanism and kinetics properties
G Shi, J Song - Computational and Theoretical Chemistry, 2022 - Elsevier
An exhaustive and theoretical analysis for the CH 3 SCH 3+ H and CH 3 CH 2 SCH 3+ H
reactions has been examined using quantum chemistry theory over the temperature range …
reactions has been examined using quantum chemistry theory over the temperature range …
Theoretical investigation on the mechanisms and kinetics of the reactions of hydroperoxy radical with dimethyl sulphide and ethyl methyl sulphide
G Shi, J Song - Molecular Physics, 2022 - Taylor & Francis
An exhaustive and theoretical analysis for the CH3SCH3+ HOO• and CH3CH2SCH3+ HOO•
reactions has been examined using quantum chemistry theory. The potential energy surface …
reactions has been examined using quantum chemistry theory. The potential energy surface …
Theoretical investigation for the reactions of triplet oxygen atom with dimethyl sulphide, ethyl methyl sulphide: mechanism and kinetics properties
G Shi, J Song - Molecular Physics, 2022 - Taylor & Francis
An exhaustive and theoretical analysis of the CH3SCH3+ O (3P) and CH3CH2SCH3+ O
(3P) reactions has been examined using quantum chemistry theory. The potential energy …
(3P) reactions has been examined using quantum chemistry theory. The potential energy …
Nitrate radical addition–elimination reactions of atmospherically relevant sulfur-containing molecules
We have used different computational methods, including B3LYP, CCSD (T)-F12 and CBS-
QB3, to study and compare the addition–elimination reaction of the nitrate radical NO3 with …
QB3, to study and compare the addition–elimination reaction of the nitrate radical NO3 with …