Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes

Journal of Chemical Physics

Volumn 121, Issue 19, 2004, Pages 9539-9548

  Wan, Shunzhou ^a,c   Stole, Roland H ^a   Karplus, Martin ^a,b  

^a UNIVERSITÉ LOUIS PASTEUR   (France)

^b HARVARD UNIVERSITY   (United States)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

POLAR SOLUTES; SOLVATION ENERGY; SOLVATION THERMODYNAMICS;

COMPUTER SIMULATION; ELECTROSTATICS; ENTROPY; FINITE DIFFERENCE METHOD; FREE ENERGY; MATHEMATICAL MODELS;

THERMODYNAMICS;

EID: 10844229225     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1789935     Document Type: Article

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