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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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Publié dans:J Phys Chem B
Auteurs principaux: Lu, Xiya, Gaus, Michael, Elstner, Marcus, Cui, Qiang
Format: Artigo
Langue:Inglês
Publié: American Chemical Society 2014
Accès en ligne: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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