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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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Detalles Bibliográficos
Autores principales: Lu, Xiya, Gaus, Michael, Elstner, Marcus, Cui, Qiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4306495/
https://www.ncbi.nlm.nih.gov/pubmed/25178644
http://dx.doi.org/10.1021/jp506557r

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