A general methodology for quantum modeling of free-energy profile of reactions in solution: An application to the Menshutkin NH3+CH3Cl reaction in water

Journal of Chemical Physics

Volumn 107, Issue 6, 1997, Pages 1881-1889

  Truong, Thanh N ^a   Truong, Thanh Thai T ^a   Stefanovich, Eugene V ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ACTIVATION; CHEMICAL REACTIONS; COMPUTER SIMULATION; CONTINUUM MECHANICS; ELECTRON ENERGY LEVELS; QUANTUM THEORY; SOLUTIONS; SOLVENTS; WATER;

DIELECTRIC CONTINUUM SOLVATION APPROACH; FREE ENERGY PROFILE; GENERALIZED CONDUCTOR SCREENING MODEL;

FREE ENERGY;

EID: 0031559526     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474538     Document Type: Article

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