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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...
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American
Chemical Society
2014
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| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4095915/ https://ncbi.nlm.nih.gov/pubmed/25061445 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500016d |
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