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Optimizing Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution
[Image: see text] A technology for optimization of potential parameters from condensed-phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local...
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| Publicado no: | J Phys Chem B |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4306501/ https://ncbi.nlm.nih.gov/pubmed/25066823 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp505401m |
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