Приказ основних података о документу

dc.creatorGruden, Maja
dc.creatorAnđelković, Ljubica
dc.creatorJissy, Akkarapattiakal Kuriappan
dc.creatorStepanović, Stepan
dc.creatorZlatar, Matija
dc.creatorCui, Qiang
dc.creatorElstner, Marcus
dc.date.accessioned2019-04-27T11:10:09Z
dc.date.available2018-07-25
dc.date.issued2017
dc.identifier.issn0192-8651
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/2734
dc.description.abstractDensity Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.en
dc.publisherWiley, Hoboken
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationNational Institutes of Health (NIH) [R01-GM106443]
dc.relationGerman Academic Exchange Service (DAAD)
dc.relationSerbian-German bilateral project [451-03-01038/2015-09/7]
dc.rightsembargoedAccess
dc.sourceJournal of Computational Chemistry
dc.subjectDFTBen
dc.subjecttransition state optimizationen
dc.subjectbarrier heightsen
dc.subjectreaction energiesen
dc.titleBenchmarking density functional tight binding models for barrier heights and reaction energetics of organic moleculesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЦуи, Qианг; Златар, Матија; Груден, Маја; Степановић, Степан; Елстнер, Марцус; Јиссy, Aккарапаттиакал Куриаппан; Aнђелковић, Љубица;
dc.rights.holderJohn Wiley & Sons, Inc.
dc.citation.volume38
dc.citation.issue25
dc.citation.spage2171
dc.citation.epage2185
dc.citation.other38(25): 2171-2185
dc.citation.rankM21
dc.description.otherThis is the peer-reviewed version of the following article: Gruden, M., Andjelkovic, L., Jissy, A.K., Stepanović, S., Zlatar, M., Cui, Q., Elstner, M., Journal of Computational Chemistry, 2017, 38 (25), pp. 2171-2185. which has been published in final form at [https://doi.org/10.1002/jcc.24866]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
dc.description.other[http://cer.ihtm.bg.ac.rs/handle/123456789/2131]
dc.identifier.pmid28736893
dc.identifier.doi10.1002/jcc.24866
dc.identifier.fulltexthttps://cer.ihtm.bg.ac.rs/bitstream/id/6486/nihms884810.pdf
dc.identifier.scopus2-s2.0-85027395007
dc.identifier.wos000407616400005
dc.type.versionacceptedVersion


Документи

Thumbnail

Овај документ се појављује у следећим колекцијама

Приказ основних података о документу