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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| Glavni autori: | , , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
MDPI AG
2022-04-01
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| Serija: | Entropy |
| Teme: | |
| Online pristup: | https://www.mdpi.com/1099-4300/24/5/603 |
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