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Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations
[Image: see text] The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge–charge interactions in solution may become severely overestimated, leading to unrealis...
| 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/PMC10561266/ https://www.ncbi.nlm.nih.gov/pubmed/37733610 http://dx.doi.org/10.1021/acs.jpclett.3c02231 |