Inclusion of the Ligand Field Contribution in a Polarizable Molecular Mechanics: SIBFA-LF

Journal of Computational Chemistry

Volumn 24, Issue 16, 2003, Pages 1963-1970

  Piquemal, Jean Philip ^a   Williams Hubbard, Ben ^b   Fey, Natalie ^b   Deeth, Robert J ^b   Gresh, Nohad ^c   Giessner Prettre, Claude ^a  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b UNIVERSITY OF WARWICK   (United Kingdom)

^c UNIVERSITÉ PARIS DESCARTES   (France)

Author keywords

Cu(II); Intermolecular interaction; Ligand field; Polarizable molecular mechanics

Indexed keywords

AMMONIA; COMPLEXATION; NEGATIVE IONS; POLARIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

INTERMOLECULAR INTERACTIONS; LIGAND FIELDS;

MOLECULAR DYNAMICS;

EID: 0242468112     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10354     Document Type: Article

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