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Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments
Force fields for four small molecules, methane, ethane, methanol, and ethanol, were created by force matching MP2 gradients computed with triple-zeta-quality basis sets using the Adaptive Force Matching method. Without fitting to any experimental properties, the force fields created were able to pre...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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AIP Publishing LLC
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7771999/ https://www.ncbi.nlm.nih.gov/pubmed/33380083 http://dx.doi.org/10.1063/5.0035032 |