Optimization of a molecular mechanics force field for polyoxometalates based on a genetic algorithm

Journal of Computational Chemistry

Volumn 32, Issue 2, 2011, Pages 240-247

  Courcot, Blandine ^a   Bridgeman, Adam J ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

genetic algorithm; molecular mechanics force field; polyoxometalates (POMs)

Indexed keywords

FORCE FIELDS; HIGH DEGREE OF ACCURACY; OPTIMIZED STRUCTURES; OPTIMUM COMBINATION; POLYOXOMETALATES; STOCHASTIC TECHNIQUES; STRUCTURAL PARAMETER;

DENSITY FUNCTIONAL THEORY; GENETIC ALGORITHMS; INORGANIC COMPOUNDS; MOLECULAR MECHANICS; OPTIMIZATION; OXIDES;

PARAMETER ESTIMATION;

EID: 78650093711     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21610     Document Type: Article

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