A reaction density functional theory study of the solvent effect in prototype SN2 reactions in aqueous solution
2019 ◽
Vol 21
(45)
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pp. 24876-24883
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Keyword(s):
Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of SN2 reactions in aqueous solution.
2008 ◽
Vol 112
(11)
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pp. 2428-2436
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2009 ◽
Vol 11
(14)
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pp. 2396
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2010 ◽
Vol 31
(11)
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pp. 2157-2163
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2012 ◽
Vol 41
(5)
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pp. 864-878
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2014 ◽
Vol 118
(38)
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pp. 8701-8707
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