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A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies
[Image: see text] Classical nonpolarizable models, normally based on a combination of Lennard-Jones sites and point charges, are extensively used to model thermodynamic properties of fluids, including solvation. An important shortcoming of these models is that they do not explicitly account for pola...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7145284/ https://www.ncbi.nlm.nih.gov/pubmed/31977210 http://dx.doi.org/10.1021/acs.jcim.9b01005 |