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A Fixed-Charge Model for Alcohol Polarization in the Condensed Phase, and Its Role in Small Molecule Hydration
[Image: see text] We present a simple optimization strategy for incorporating experimental dielectric response information on neat liquids in classical molecular models of alcohol. Using this strategy, we determine simple and transferable hydroxyl modulation rules that, when applied to an existing m...
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| Autors principals: | , , |
|---|---|
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Chemical
Society
2014
|
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4064691/ https://ncbi.nlm.nih.gov/pubmed/24702668 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp411529h |
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