Browsing by Author "Kurten, Theo"
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A computational study of the oxidation of SO₂ to SO₃ by gas-phase organic oxidants
Kurten, Theo; Lane, Joseph R.; Jørgensen, Solvejg; Kjaergaard, Henrik G. (American Chemical Society, 2011)We have studied the oxidation of SO₂ to SO₃ by four peroxyradicals and two carbonyl oxides (Criegee intermediates) using both density functional theory, B3LYP, and explicitly correlated coupled cluster theory, CCSD(T)-F12. ... -
Nitrate radical addition–elimination reactions of atmospherically relevant sulfur-containing moleculesw
Kurten, Theo; Lane, Joseph R.; Jorgensen, Solvejg; Kjaergaard, Henrik G. (The Royal Society of Chemistry, 2010)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 four sulfur-containing species relevant to ...
Co-authors for Theo Kurten
Theo Kurten has 4 co-authors in Research Commons.