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 GrudenPublished in: J. Comput. Chem. (2019)