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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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Detalles Bibliográficos
Autores principales:	Di Pierro, Michele, Mugnai, Mauro L., Elber, Ron
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4306501/ https://www.ncbi.nlm.nih.gov/pubmed/25066823 http://dx.doi.org/10.1021/jp505401m

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