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Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water
[Image: see text] Nuclear quantum effects have significant contributions to thermodynamic quantities and structural properties; furthermore, very expensive methods are necessary for their accurate computation. In most calculations, these effects, for instance, zero-point energies, are simply neglect...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304866/ https://www.ncbi.nlm.nih.gov/pubmed/32268067 http://dx.doi.org/10.1021/acs.jctc.9b00703 |