@article{10902/32615, year = {2020}, url = {https://hdl.handle.net/10902/32615}, organization = {This project was supported by the Serbian-German collaboration project (DAAD) number 451-03-01038/2015-09/7 (to MG and ME), the Serbian Ministry of Education, Science and Technological Development (Grants 451-03-68/2020-14/200168 and 451-03-68/2020-14/200026), NIH grant R01-GM106443 (QC) and the Spanish Ministry of Economy and Competitiveness through Grant PGC2018-096955-B-C41 (P.G.-F.).}, publisher = {Royal Society of Chemistry}, publisher = {Physical Chemistry Chemical Physics, 2020, 22(46), 27084-27095}, title = {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}, author = {Stepanovic, Stepan and Lai, Rui and Elstner, Marcus and Gruden, Maja and García Fernández, Pablo (físico) and Cui, Qiang}, }