Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method

Theoretical Chemistry Accounts

Volumn 111, Issue 2-6, 2004, Pages 280-286

  Garcia Viloca, Mireia ^a   Gao, Jiali ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

Combined quantum mechanical and molecular mechanical method; Generalized hybrid orbital

Indexed keywords

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; ELECTRIC FIELD; MOLECULAR INTERACTION; MOLECULAR MECHANICS; MOLECULAR PHYSICS; PROTON TRANSPORT; QUANTUM MECHANICS; REACTION ANALYSIS;

EID: 2442538904     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0512-9     Document Type: Article

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