Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations

Journal of Computational Chemistry

Volumn 24, Issue 10, 2003, Pages 1263-1275

  Curutchet, Carles ^a   Bofill, Josep María ^a   Hernández, Begoña ^a,b   Orozco, Modesto ^a   Luque, F Javier ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b Parc Científic de Barcelona ^*  (Spain)

Author keywords

Energy decomposition; Force field; Molecular simulation; Polarization

Indexed keywords

COMPLEXATION; COMPUTER SIMULATION; ELECTRIC FIELD EFFECTS; ELECTROSTATICS; ENERGY TRANSFER; POLARIZATION; QUANTUM THEORY;

CHARGE DISTRIBUTION; ENERGY DECOMPOSITION; FORCE FIELD; INTERACTION ENERGY;

MOLECULAR DYNAMICS;

EID: 0037810869     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10260     Document Type: Article

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