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Exploration of Entropy Pair Functional Theory

Evaluation of the entropy from molecular dynamics (MD) simulation remains an outstanding challenge. The standard approach requires thermodynamic integration across a series of simulations. Recent work Nicholson et al. demonstrated the ability to construct a functional that returns excess entropy, ba...

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Detalles Bibliográficos
Autores principales:	Sluss, Clifton C., Pittman, Jace, Nicholson, Donald M., Keffer, David J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9140801/ https://www.ncbi.nlm.nih.gov/pubmed/35626488 http://dx.doi.org/10.3390/e24050603

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