載入...
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...
Na minha lista:
| 發表在: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
American
Chemical Society
2015
|
| 在線閱讀: | 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 |
| 標簽: |
添加標簽
沒有標簽, 成為第一個標記此記錄!
|