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Journal of Physical Chemistry B

Volumn 114, Issue 8, 2010, Pages 2755-2759

Elucidating solvent contributions to solution reactions with Ab initio QM/MM methods

(2) Hu, Hao a Yang, Weitao b

a UNIVERSITY OF HONG KONG (Hong Kong)

b DUKE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPUTER SIMULATION; FREE ENERGY; THERMODYNAMICS;

AB INITIO; ACTIVATION FREE ENERGY; DEGREES OF FREEDOM; DRIVING FORCES; ENERGY PATHS; GEOMETRICAL PROPERTY; QM/MM METHOD; REACTION COORDINATES; REACTION PROCESS; REACTIVE SOLUTES; SELF-EXCHANGE; SOLUTE MOLECULES; SOLUTION REACTION; SOLVENT CONTRIBUTION; SOLVENT DYNAMICS; SOLVENT MOLECULES; SOLVENT-SOLUTE INTERACTIONS; THERMODYNAMIC CHANGES;

SOLVENTS;

EID: 77749279961 PISSN: 15206106 EISSN: 15205207 Source Type: Journal
DOI: 10.1021/jp905886q Document Type: Article

Times cited : (15)

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