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Evaluation of CM5 Charges for Condensed-Phase Modeling
[Image: see text] The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gas-phase dipole moments and is applicable to all elements...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4095915/ https://www.ncbi.nlm.nih.gov/pubmed/25061445 http://dx.doi.org/10.1021/ct500016d |