Browsing by Author "Elstner, Marcus"
Now showing items 1-4 of 4
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Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
Gruden-Pavlović, Maja; Anđeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus (Wiley, Hoboken, 2017) -
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model
Vujović, M.; Huynh, M.; Steiner, S.; Garcia-Fernandez, Pablo; Elstner, Marcus; Cui, Qiang; Gruden-Pavlović, Maja (Journal of Computational Chemistry, 2019) -
Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds
Stepanović, Stepan; Lai, Rui; Elstner, Marcus; Gruden, Maja; Garcia-Fernandez, Pablo; Cui, Qiang (American Chemical Society, 2020) -
Supplementary material for the article: Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866
Gruden-Pavlović, Maja; Anđelković, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus (Wiley, Hoboken, 2017)