Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

Gruden, Maja; Anđelković, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

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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:	21M21

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