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Exploring the Applicability of Density Functional Tight Binding to Transition Metal Ions. Parameterization for Nickel with the Spin-polarized DFTB3 model
In this work, we explore the applicability and limitations of the current Third Order Density Functional Tight Binding (DFTB3) formalism for treating transition metal ions using nickel as an example. To be consistent with recent parameterization of DFTB3 for copper, the parametrization for nickel is...
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| Опубликовано в: : | J Comput Chem |
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| Главные авторы: | , , , , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2018
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6294695/ https://ncbi.nlm.nih.gov/pubmed/30299559 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25614 |
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