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Fast Quasi-Centroid Molecular Dynamics for Water and Ice
[Image: see text] We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed-phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intramolecular corrections to the classical interaction potential. The corrections...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10614180/ https://www.ncbi.nlm.nih.gov/pubmed/37830934 http://dx.doi.org/10.1021/acs.jpcb.3c05028 |