Solvent effects on the S N2 reaction: Application of the density functional theory-based effective fragment potential method

Journal of Physical Chemistry A

Volumn 109, Issue 8, 2005, Pages 1629-1636

  Adamovic, Ivana ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); EFFECTIVE FRAGMENT POTENTIAL (EFP) METHOD; MOLECULAR MECHANICS (MM) METHOD; WATER MOLECULES;

COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; HYDRATION; MOLECULAR DYNAMICS; MOLECULES; PERTURBATION TECHNIQUES; PHASE TRANSITIONS; POLARIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RATE CONSTANTS; WATER;

SOLVENTS;

EID: 14844364281     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040665d     Document Type: Article

References (76)

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