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Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density
Thermodynamic extrapolation has previously been used to predict arbitrary structural observables in molecular simulations at temperatures (or relative chemical potentials in open-system mixtures) different from those at which the simulation was performed. This greatly reduces the computational cost...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8061533/ https://ncbi.nlm.nih.gov/pubmed/33086808 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0014282 |
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