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