Sampling configurations in Monte Carlo s
Sampling configurations in Monte Carlo simulations for quantum mechanical studies of solvent effects
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Kaline Coutinho; M. J. De Oliveira; Sylvio Canuto
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Article
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1998
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John Wiley and Sons
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English
⚖ 159 KB
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Discrete models obtained from computer simulation are in increase use to study solvent effects. The approach consists of generating supermolecular structures for quantum mechanical calculations. The properties of the solute are calculated as an ensemble average over configurations generated by the s