An ab initio strategy for handling induction phenomena in metal ion complexes

Molecular Physics

Volumn 106, Issue 12-13, 2008, Pages 1685-1696

  Dehez, Francois ^a   Archambault, Fabien ^a   Gutiérrez, Ignacio Soteras ^b   Luque, F Javier ^b   Chipot, Christophe ^a  

^a UNIVERSITÉ DE LORRAINE   (France)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Ab initio calculations; Macromolecular force field; Metal ion complexes; Polarisation phenomena; Symmetry adapted perturbation theory

Indexed keywords

BINDING ENERGY; CALCIUM; CHELATION; CHLORINE COMPOUNDS; COMPLEXATION; ELECTRON AFFINITY; ELECTROSTATIC REPRODUCTION; ELECTROSTATICS; FLOW INTERACTIONS; MACROMOLECULES; METAL IONS; METALS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; VAN DER WAALS FORCES;

AB INITIO CALCULATIONS; AB-INITIO; ATOMIC CHARGES; CALCIUM ION; CHELATING AGENTS; ELECTRON DONORS; ELECTROSTATIC POTENTIAL; FORCE FIELD; FORCE FIELD MODELS; FORCE FIELDS; INDUCTION ENERGIES; INTER-MOLECULAR INTERACTIONS; INTERACTION MODELING; ISOLATED SPECIES; MACROMOLECULAR FORCE FIELD; METAL ION COMPLEXES; PARAMETRISATION; PERTURBATIVE EXPANSION; PHYSICAL PHENOMENON; POLARISATION PHENOMENA; QUANTUM-MECHANICAL CALCULATIONS; SUFFICIENT CONDITIONS; SYMMETRY-ADAPTED PERTURBATION THEORY; TO MANY; VAN DER WAALS;

IONS;

EID: 52149086369     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802317496     Document Type: Article

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