Incorporation of solvent effects into ab initio molecular orbital calculations by the generalized Born formula. Formulation, parameterization, and applications

Journal of Molecular Structure: THEOCHEM

Volumn 393, Issue 1-3 SPEC. ISS., 1997, Pages 141-150

  Takahashi, Ohgi ^a   Sawahata, Hiroyuki ^a   Ogawa, Yasushi ^a   Kikuchi, Osamu ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

Ab initio calculation; Generalized Born formula; SN1 reaction; SN2 reaction; Solvent effect

Indexed keywords

EID: 84962361594     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0166-1280(96)04816-6     Document Type: Article

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