Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model

von Vujović, Milena
Veröffentlicht in: Journal of computational chemistry (2019)

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

von Gruden, Maja
Veröffentlicht in: Journal of computational chemistry (2017)