Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions
2015 ◽
Vol 17
(22)
◽
pp. 14811-14826
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Keyword(s):
Explicit solvent simulations are used to partition the aqueous adiabatic ionization potential (AIEaq) into the gas phase adiabatic ionization energy (AIEgas), linear solvent response (ΔΔGLRAsolv), and non-linear solvent response (ΔΔΔGnon-LRsolv) contributions.
2012 ◽
Vol 88
(10)
◽
pp. 743-750
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1992 ◽
Vol 84
(12)
◽
pp. 1107-1110
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Keyword(s):
1987 ◽
Vol 17
(2)
◽
pp. 193-203
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Keyword(s):
1967 ◽
Vol 24
(2)
◽
pp. 208-214
◽
2008 ◽
Vol 80
(4)
◽
pp. 455-487
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Keyword(s):