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Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model
A polarizable empirical force field based on the classical Drude oscillator has been developed for the aliphatic alcohol series. The model is optimized with emphasis on condensed-phase properties and is validated against a variety of experimental data. Transferability of the developed parameters is...
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| Hauptverfasser: | , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2007
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2542883/ https://ncbi.nlm.nih.gov/pubmed/18802495 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct700100a |
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