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DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters
[Image: see text] We report the parametrization of a density functional tight binding method (DFTB3) for copper in a spin-polarized formulation. The parametrization is consistent with the framework of 3OB for main group elements (ONCHPS) and can be readily used for biological applications that invol...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2015
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4827604/ https://ncbi.nlm.nih.gov/pubmed/26575916 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00600 |
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