Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations
2016 ◽
Vol 18
(8)
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pp. 6132-6145
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Keyword(s):
The anisotropic structure and dynamics of the hydration shell of a benzene solute in liquid water have been investigated by means of ab initio molecular dynamics simulations using the BLYP (Becke–Lee–Yang–Parr) and dispersion corrected BLYP-D functionals.
2009 ◽
Vol 355
(6)
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pp. 340-347
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2015 ◽
Vol 119
(31)
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pp. 10079-10086
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2018 ◽
Vol 20
(36)
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pp. 23717-23725
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2010 ◽
Vol 132
(12)
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pp. 124506
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2012 ◽
Vol 8
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pp. 3526-3535
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