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Published in 2022 at "Entropy"
DOI: 10.3390/e24050603
Abstract: 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…
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Keywords:
functional theory;
entropy pair;
excess entropy;
pair functional ... See more keywords