A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution

Chemical Physics Letters

Volumn 419, Issue 1-3, 2006, Pages 240-244

  Hori, Takumi ^a,b   Takahashi, Hideaki ^a   Nakano, Masayoshi ^a   Nitta, Tomoshige ^a   Yang, Weitao ^b  

^a OSAKA UNIVERSITY   (Japan)

^b DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; COMPUTER SIMULATION; CONFORMATIONS; FREE ENERGY; REACTION KINETICS; SOLUTIONS; WATER;

NOVEL QM/MM APPROACH; RISM-SCF CALCULATIONS; SOLVATION FREE ENERGIES; THEORY OF ENERGY REPRESENTATION;

ACETIC ACID;

EID: 31544465471     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.11.096     Document Type: Article

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