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Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
[Image: see text] We report the parametrization of the approximate density functional tight binding method, DFTB3, for sulfur and phosphorus. The parametrization is done in a framework consistent with our previous 3OB set established for O, N, C, and H, thus the resulting parameters can be used to d...
| 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/PMC3985940/ https://www.ncbi.nlm.nih.gov/pubmed/24803865 http://dx.doi.org/10.1021/ct401002w |