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paper.bib
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@article{aiida,
title = {
{AiiDA 1.0, a scalable computational infrastructure for automated
reproducible workflows and data provenance }
},
author = {
Leopold Talirz and Leonid Kahle and Rico Häuselmann and Dominik Gresch and
Tiziano Müller and Aliaksandr V. Yakutovich and Casper W. Andersen and
Francisco F. Ramirez and Carl S. Adorf and Fernando Gargiulo and Snehal
Kumbhar and Elsa Passaro and Conrad Johnston and Andrius Merkys and Andrea
Cepellotti and Nicolas Mounet and Nicola Marzari and Boris Kozinsky and
Giovanni Pizzi
},
year = 2020,
journal = {Scientific Data},
volume = 7,
doi = {10.1038/s41597-020-00638-4}
}
@article{klg,
title = {
{Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies}},
author = { Kevin M. Lefrancois-Gagnon and Robert C. Mawhinney},
year = 2023,
journal = {Journal of Chemical Information and Modeling},
volume = 63,
doi = {10.1021/acs.jcim.3c00987}
}
@software{AIMAll,
author = {Todd A. Keith},
year = 2019,
publisher = {TK Gristmill Software},
url = {aim.tkgristmill.com},
version = {19.10.12}
}
@misc{gaussian,
title = {Gaussian˜16 {R}evision {C}.01},
author = {
M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M.
A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A.
Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and
J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P.
Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D.
Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and
B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G.
Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and
M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T.
Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K.
Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and
M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N.
Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K.
Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J.
Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi
and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J.
B. Foresman and D. J. Fox
},
year = 2016,
note = {Gaussian Inc. Wallingford CT}
}
@software{aiidagaussian,
title = {nanotech-empa/aiida-gaussian: v2.1.0},
author = {
Kristjan Eimre and Aliaksandr Yakutovich and Pezhman Zarabadi-Poor and
Sebastiaan Huber and AndresOrtegaGuerrero and Kevin M Jablonka
},
year = 2023,
month = aug,
publisher = {Zenodo},
doi = {10.5281/zenodo.8304939},
url = {https://doi.org/10.5281/zenodo.8304939},
version = {v2.1.0}
}