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...

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Detalles Bibliográficos
Autores principales: Lawrence, Joseph E., Lieberherr, Annina Z., Fletcher, Theo, Manolopoulos, David E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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