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Title: Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
Authors: Gruden, Maja  ; Anđelković, Ljubica  ; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan ; Zlatar, Matija  ; Cui, Qiang; Elstner, Marcus
Issue Date: 2017
Publication: Journal of Computational Chemistry
ISSN: 0192-8651 Journal of Computational Chemistry Search Idenfier
Publisher: Wiley, Hoboken
Type: Article
Collation: vol. 38 br. 25 str. 2171-2185
DOI: 10.1002/jcc.24866
WoS-ID: 000407616400005
Scopus-ID: 2-s2.0-85027395007
PMID: 28736893
URI: https://cer.ihtm.bg.ac.rs/handle/123456789/2131
https://cer.ihtm.bg.ac.rs/handle/123456789/2734
https://cherry.chem.bg.ac.rs/handle/123456789/2504
https://enauka.gov.rs/handle/123456789/380972
Project: Racionalni dizajn i sinteza biološki aktivnih i koordinacionih jedinjenja i funkcionalnih materijala, relevantnih u (bio)nanotehnologiji (RS-172035)
National Institutes of Health (NIH) [R01-GM106443]
German Academic Exchange Service (DAAD)
Serbian-German bilateral project [451-03-01038/2015-09/7]
M-category: 
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