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eNauka >  Results >  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
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
Authors: Stepanović, Stepan ; Lai, Rui; Elstner, Marcus; Gruden, Maja  ; Garcia-Fernandez, Pablo; Cui, Qiang
Issue Date: 2020
Publication: Physical Chemistry Chemical Physics
ISSN: 1463-9076 Physical Chemistry Chemical Physics Search Idenfier
1463-9084 Physical Chemistry Chemical Physics Search Idenfier
Publisher: Royal Society of Chemistry (RSC)
Type: Article
Collation: vol. 22 br. 46 str. 27084-27095
DOI: 10.1039/D0CP04694A
WoS-ID: 000597256600040
Scopus-ID: 2-s2.0-85097578431
PMID: 33220674
PMCID: PMC7737908
URI: https://cer.ihtm.bg.ac.rs/handle/123456789/4030
https://cherry.chem.bg.ac.rs/handle/123456789/4299
https://enauka.gov.rs/handle/123456789/541446
Project: Serbian–German collaboration project (DAAD) number 451-03-01038/2015-09/7
Ministarstvo prosvete, nauke i tehnološkog razvoja Republike Srbije, Ugovor br. 200168 (Univerzitet u Beogradu, Hemijski fakultet) (RS-200168)
Ministarstvo prosvete, nauke i tehnološkog razvoja Republike Srbije, Ugovor br. 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-200026)
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