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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.

Milena VujovicMioy HuynhSebastian SteinerPablo García-FernándezMarcus ElstnerQiang CuiMaja Gruden
Published in: J. Comput. Chem. (2019)
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