What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?

[Image: see text] In classical nonpolarizable models, electrostatic interactions are usually described by assigning fixed partial charges to interaction sites. Despite the multitude of methods and theories proposed over the years for partial charge assignment, a fundamental question remains—what is...

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Detalles Bibliográficos
Autores principales: Jorge, Miguel, Barrera, Maria Cecilia, Milne, Andrew W., Ringrose, Chris, Cole, Daniel J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10061682/
https://www.ncbi.nlm.nih.gov/pubmed/36827585
http://dx.doi.org/10.1021/acs.jctc.2c01123

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10061682/
https://www.ncbi.nlm.nih.gov/pubmed/36827585
http://dx.doi.org/10.1021/acs.jctc.2c01123

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