Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. Gruden, M., Andjeklović, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q., & Elstner, M. Journal of Computational Chemistry, 38(25):2171–2185, 2017. ![Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi bibtex @article{gruden_benchmarking_2017,
title = {Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules},
volume = {38},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.24866},
doi = {10.1002/jcc.24866},
number = {25},
journal = {Journal of Computational Chemistry},
author = {Gruden, Maja and Andjeklović, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus},
year = {2017},
keywords = {DFTB, barrier heights, reaction energies, transition state optimization},
pages = {2171--2185},
}
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