"Exploring the applicability of density functional tight binding to ..."

Milena Vujovic et al. (2019)

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DOI: 10.1002/JCC.25614

access: closed

type: Journal Article

metadata version: 2023-09-30

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Milena Vujovic, Mioy Huynh, Sebastian Steiner, Pablo García-Fernández, Marcus Elstner, Qiang Cui, Maja Gruden:
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model. J. Comput. Chem. 40(2): 400-413 (2019)

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