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
Аутори
Gruden-Pavlović, MajaAnđelković, Ljubica
Jissy, Akkarapattiakal Kuriappan
Stepanović, Stepan
Zlatar, Matija
Cui, Qiang
Elstner, Marcus
Скуп података (Објављена верзија)
Метаподаци
Приказ свих података о документуКључне речи:
barrier heights / DFTB / reaction energies / transition state optimizationИзвор:
Journal of Computational Chemistry, 2017Издавач:
- Wiley, Hoboken
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
- National Institutes of Health (NIH) [R01-GM106443]
- German Academic Exchange Service (DAAD)
- Serbian-German bilateral project [451-03-01038/2015-09/7]
Напомена:
- Supplementary material for:https://doi.org/10.1002/jcc.24866
- Related to published version: http://cherry.chem.bg.ac.rs/handle/123456789/2504
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - DATA AU - Gruden-Pavlović, Maja AU - Anđelković, Ljubica AU - Jissy, Akkarapattiakal Kuriappan AU - Stepanović, Stepan AU - Zlatar, Matija AU - Cui, Qiang AU - Elstner, Marcus PY - 2017 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3210 PB - Wiley, Hoboken T2 - Journal of Computational Chemistry T1 - 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 UR - https://hdl.handle.net/21.15107/rcub_cherry_3210 ER -
@misc{ author = "Gruden-Pavlović, Maja and Anđelković, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus", year = "2017", publisher = "Wiley, Hoboken", journal = "Journal of Computational Chemistry", 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", url = "https://hdl.handle.net/21.15107/rcub_cherry_3210" }
Gruden-Pavlović, M., Anđelković, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). 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. in Journal of Computational Chemistry Wiley, Hoboken.. https://hdl.handle.net/21.15107/rcub_cherry_3210
Gruden-Pavlović M, Anđelković L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. 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. in Journal of Computational Chemistry. 2017;. https://hdl.handle.net/21.15107/rcub_cherry_3210 .
Gruden-Pavlović, Maja, Anđelković, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "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" in Journal of Computational Chemistry (2017), https://hdl.handle.net/21.15107/rcub_cherry_3210 .