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Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications
[Image: see text] We report the parametrization of the approximate density functional theory, DFTB3, for magnesium and zinc for chemical and biological applications. The parametrization strategy follows that established in previous work that parametrized several key main group elements (O, N, C, H,...
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| Опубликовано в: : | J Phys Chem B |
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| Главные авторы: | , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
American Chemical
Society
2014
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| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4306495/ https://ncbi.nlm.nih.gov/pubmed/25178644 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp506557r |
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