Should Contemporary Density Functional Theory Methods Be Used to Study the Thermodynamics of Radical Reactions?
Izgorodina, Ekaterina I, Brittain, David R. B, Hodgson, Jennifer L, Krenske, Elizabeth H, Lin, Ching Yeh, Namazian, Mansoor, Coote, Michelle L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.10.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.10.2007)
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Competing S(N)2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes
Brittain, David R B, Pandey, Rinku, Kumari, Kirti, Sharma, Pooja, Pandey, Gunjan, Lal, Rup, Coote, Michelle L, Oakeshott, John G, Jackson, Colin J
Published in Chemical communications (Cambridge, England) (21.01.2011)
Published in Chemical communications (Cambridge, England) (21.01.2011)
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Competing S N 2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes
Brittain, David R. B., Pandey, Rinku, Kumari, Kirti, Sharma, Pooja, Pandey, Gunjan, Lal, Rup, Coote, Michelle L., Oakeshott, John G., Jackson, Colin J.
Published in Chemical communications (Cambridge, England) (2011)
Published in Chemical communications (Cambridge, England) (2011)
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Competing SN2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymesThis article is part of the 'Enzymes and Proteins' web-theme issue for ChemComm.Electronic supplementary information (ESI) available: Additional tables and figures, full computational details, complete optimized geometries, corresponding total energies, docking, and experimental procedures. See DOI: 10.1039/c0cc02925d
Brittain, David R. B, Pandey, Rinku, Kumari, Kirti, Sharma, Pooja, Pandey, Gunjan, Lal, Rup, Coote, Michelle L, Oakeshott, John G, Jackson, Colin J
Year of Publication 21.12.2010
Year of Publication 21.12.2010
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Cyclodextrin and modified cyclodextrin complexes of E-4-tert-butylphenyl-4'-oxyazobenzene: UV-visible, 1H NMR and ab initio studies
May, Bruce L, Gerber, Jacobus, Clements, Philip, Buntine, Mark A, Brittain, David R B, Lincoln, Stephen F, Easton, Christopher J
Published in Organic & biomolecular chemistry (21.04.2005)
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Published in Organic & biomolecular chemistry (21.04.2005)
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