Autori: Elstner Marcus
| Naslov | 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 (Article) |
| Autori | Stepanovic Stepan M  Lai Rui Elstner Marcus Gruden Maja A Garcia-Fernandez Pablo Cui Qiang
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| Info | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, (2020), vol. 22 br. 46, str. 27084-27095 |
| Projekat | Serbian-German collaboration project (DAAD) [451-03-01038/2015-09/7]; Serbian Ministry of Education, Science and Technological Development [451-03-68/2020-14/200168, 451-03-68/2020-14/200026]; National |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model (Article) |
| Autori | Vujovic Milena Huynh Mioy Steiner Sebastian Garcia-Fernandez Pablo Elstner Marcus Cui Qiang Gruden Maja A
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| Info | JOURNAL OF COMPUTATIONAL CHEMISTRY, (2019), vol. 40 br. 2, str. 400-413 |
| Projekat | National Institute of General Medical Sciences [R01-GM106443]; Ramon y Cajal Grant [RyC-2013-12515]; Serbian Ministry of Science [172035]; Serbian-German collaboration project [451-03-01038/2015-09/7]; Spanish Ministry of Economy and Competitiveness [FIS2 |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules (Article) |
| Autori | Gruden Maja A Andjelkovic Ljubica D Jissy Akkarapattiakal Kuriappan Stepanovic Stepan M Zlatar Matija S Cui Qiang Elstner Marcus
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| Info | JOURNAL OF COMPUTATIONAL CHEMISTRY, (2017), vol. 38 br. 25, str. 2171-2185 |
| Projekat | Serbian-German bilateral project [451-03-01038/2015-09/7]; German Academic Exchange Service (DAAD); Serbian Ministry of Education and Science [172035]; National Institutes of Health (NIH) [R01-GM106443] |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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