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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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Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:J Comput Chem
Prif Awduron: Vujović, Milena, Huynh, Mioy, Steiner, Sebastian, Garcia-Fernandez, Pablo, Elstner, Marcus, Cui, Qiang, Gruden, Maja
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2018
Pynciau:
Mynediad Ar-lein: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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