Convergence behaviour of solvation shells in simulated liquids
Energy and structural properties of locally described solvation shells are shown to not converge to bulk values moving away from the reference point. Reasons for this behaviour and methods to alleviate it are explored.
1988 ◽
Vol 447
(3)
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pp. 103-116
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1984 ◽
Vol 127
(1-3)
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pp. 214-218
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Keyword(s):
2018 ◽
Vol 39
(2)
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pp. 99-106
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Keyword(s):
1998 ◽
Vol 49
(9)
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pp. 986-991
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Keyword(s):
1998 ◽
Vol 08
(PR2)
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pp. Pr2-47-Pr2-50
Keyword(s):
2000 ◽
Vol 10
(PR7)
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pp. Pr7-95-Pr7-98
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Keyword(s):