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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
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 |