Приказ основних података о документу
Supplementary material for the article: Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866
| dc.creator | Gruden-Pavlović, Maja | |
| dc.creator | Anđelković, Ljubica | |
| dc.creator | Jissy, Akkarapattiakal Kuriappan | |
| dc.creator | Stepanović, Stepan | |
| dc.creator | Zlatar, Matija | |
| dc.creator | Cui, Qiang | |
| dc.creator | Elstner, Marcus | |
| dc.date.accessioned | 2019-07-08T14:17:52Z | |
| dc.date.available | 2019-07-08T14:17:52Z | |
| dc.date.issued | 2017 | |
| dc.identifier.issn | 0192-8651 | |
| dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/3210 | |
| dc.publisher | Wiley, Hoboken | |
| dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
| dc.relation | National Institutes of Health (NIH) [R01-GM106443] | |
| dc.relation | German Academic Exchange Service (DAAD) | |
| dc.relation | Serbian-German bilateral project [451-03-01038/2015-09/7] | |
| dc.rights | openAccess | |
| dc.rights.uri | https://creativecommons.org/licenses/by-sa/4.0/ | |
| dc.source | Journal of Computational Chemistry | |
| dc.subject | barrier heights | |
| dc.subject | DFTB | |
| dc.subject | reaction energies | |
| dc.subject | transition state optimization | |
| dc.title | Supplementary material for the article: Gruden, M.; Andjelkovic, L.; Jissy, A. K.; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules. Journal of Computational Chemistry 2017, 38 (25), 2171–2185. https://doi.org/10.1002/jcc.24866 | |
| dc.type | dataset | |
| dc.rights.license | BY-SA | |
| dcterms.abstract | Елстнер, Марцус ; Степановић, Степан; Груден-Павловић, Маја ; Aнђелковић, Љубица; Јиссy, Aккарапаттиакал Куриаппан; Златар, Матија; Цуи, Qианг ; | |
| dc.description.other | Supplementary material for:[https://doi.org/10.1002/jcc.24866] | |
| dc.description.other | Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2504] | |
| dc.type.version | publishedVersion | |
| dc.identifier.fulltext | https://cherry.chem.bg.ac.rs/bitstream/id/7947/bitstream_7947.pdf | |
| dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_cherry_3210 |
