How accurate can a force field become? A polarizable multipole model combined with fragment-wise quantum-mechanical calculations

Journal of Physical Chemistry A

Volumn 113, Issue 3, 2009, Pages 617-627

  Söderhjelm, Pär ^a   Ryde, Ulf ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVITY; CHARGED LIGANDS; FORCE FIELDS; INDUCTION CONTRIBUTIONS; INTERACTION ENERGIES; MODEL SYSTEMS; MP2/6-31G; MULTIPOLE; POLARIZABILITY; QUANTUM MECHANICALS; QUANTUM-MECHANICAL CALCULATIONS;

LIGANDS;

ARTICLE; CHEMICAL MODEL; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY; STATIC ELECTRICITY;

MODELS, CHEMICAL; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY; STATIC ELECTRICITY;

EID: 60549094599     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8073514     Document Type: Article

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