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Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator
The polarizable empirical CHARMM force field based on the classical Drude oscillator has been extended to the aromatic compounds benzene and toluene. Parameters were optimized for benzene and then transferred directly to toluene, with parameters for the methyl moiety of toluene taken from the previo...
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| Auteurs principaux: | , , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2007
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2519011/ https://ncbi.nlm.nih.gov/pubmed/17388420 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp0663614 |
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