Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction

[Image: see text] The poor performance of many existing nonpolarizable ion force fields is typically blamed on either the lack of explicit polarizability, the absence of charge transfer, or the use of unreduced Coulomb interactions. However, this analysis disregards the large and mostly unexplored p...

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Detalles Bibliográficos
Autores principales: Loche, Philip, Steinbrunner, Patrick, Friedowitz, Sean, Netz, Roland R., Bonthuis, Douwe Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389903/
https://www.ncbi.nlm.nih.gov/pubmed/34292738
http://dx.doi.org/10.1021/acs.jpcb.1c05303

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389903/
https://www.ncbi.nlm.nih.gov/pubmed/34292738
http://dx.doi.org/10.1021/acs.jpcb.1c05303

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