Hybrid approach for free energy calculations with high-level methods: Application to the SN 2 reaction of CH Cl3 and O H- in water

Journal of Chemical Physics

Volumn 127, Issue 5, 2007, Pages

  Valiev, Marat ^a   Garrett, Bruce C ^b   Tsai, Ming Kang ^b   Kowalski, Karol ^a   Kathmann, Shawn M ^b   Schenter, Gregory K ^b   Dupuis, Michel ^b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR MECHANICS; SOLUTIONS; STATISTICAL METHODS;

CONDENSED PHASE REACTION PATH; FREE ENERGY CALCULATIONS; HIGH LEVEL METHODS;

FREE ENERGY;

EID: 34547685930     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2768343     Document Type: Article

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