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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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Bibliografiske detaljer
Main Authors: Anisimov, Victor M., Vorobyov, Igor V., Roux, Benoît, MacKerell, Alexander D.
Format: Artigo
Sprog:Inglês
Udgivet: 2007
Fag:
Online adgang: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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