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Force Field Independent Metal Parameters Using a Nonbonded Dummy Model
[Image: see text] The cationic dummy atom approach provides a powerful nonbonded description for a range of alkaline-earth and transition-metal centers, capturing both structural and electrostatic effects. In this work we refine existing literature parameters for octahedrally coordinated Mn(2+), Zn(...
| 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/PMC4180081/ https://www.ncbi.nlm.nih.gov/pubmed/24670003 http://dx.doi.org/10.1021/jp501737x |