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%% This BibTeX bibliography file was created using BibDesk.
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@misc{Gaussian,
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address = {Wallingford, CT %! Gaussian 16},
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author = {Frisch, M. J. and Trucks, G. W. and Schlegel, H. B. and Scuseria, G. E. and Robb, M. A. and Cheeseman, J. R. and Scalmani, G. and Barone, V. and Petersson, G. A. and Nakatsuji, H. and Li, X. and Caricato, M. and Marenich, A. V. and Bloino, J. and Janesko, B. G. and Gomperts, R. and Mennucci, B. and Hratchian, H. P. and Ortiz, J. V. and Izmaylov, A. F. and Sonnenberg, J. L. and Williams and Ding, F. and Lipparini, F. and Egidi, F. and Goings, J. and Peng, B. and Petrone, A. and Henderson, T. and Ranasinghe, D. and Zakrzewski, V. G. and Gao, J. and Rega, N. and Zheng, G. and Liang, W. and Hada, M. and Ehara, M. and Toyota, K. and Fukuda, R. and Hasegawa, J. and Ishida, M. and Nakajima, T. and Honda, Y. and Kitao, O. and Nakai, H. and Vreven, T. and Throssell, K. and Montgomery Jr., J. A. and Peralta, J. E. and Ogliaro, F. and Bearpark, M. J. and Heyd, J. J. and Brothers, E. N. and Kudin, K. N. and Staroverov, V. N. and Keith, T. A. and Kobayashi, R. and Normand, J. and Raghavachari, K. and Rendell, A. P. and Burant, J. C. and Iyengar, S. S. and Tomasi, J. and Cossi, M. and Millam, J. M. and Klene, M. and Adamo, C. and Cammi, R. and Ochterski, J. W. and Martin, R. L. and Morokuma, K. and Farkas, O. and Foresman, J. B. and Fox, D. J.},
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date = {2016},
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date-added = {2025-05-23 12:54:38 -0400},
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date-modified = {2025-05-23 12:54:57 -0400},
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title = {Gaussian 16 Rev. C.01},
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year = {2016}}
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@misc{SQM_perspective,
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archiveprefix = {arXiv},
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author = {Jonathan E. Moussa},
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date-added = {2025-05-23 12:46:55 -0400},
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date-modified = {2025-05-23 12:47:11 -0400},
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eprint = {2505.13424},
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primaryclass = {physics.chem-ph},
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title = {The Enduring Relevance of Semiempirical Quantum Mechanics},
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url = {https://arxiv.org/abs/2505.13424},
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year = {2025},
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bdsk-url-1 = {https://arxiv.org/abs/2505.13424}}
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@article{ULYSSES,
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annote = {doi: 10.1021/acs.jcim.2c00757},
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author = {Menezes, Filipe and Popowicz, Grzegorz M.},
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date = {2022/08/22},
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date-added = {2025-05-23 12:46:13 -0400},
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date-modified = {2025-05-23 12:46:29 -0400},
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doi = {10.1021/acs.jcim.2c00757},
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isbn = {1549-9596},
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journal = {Journal of Chemical Information and Modeling},
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journal1 = {Journal of Chemical Information and Modeling},
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journal2 = {J. Chem. Inf. Model.},
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month = {08},
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number = {16},
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pages = {3685--3694},
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publisher = {American Chemical Society},
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title = {ULYSSES: An Efficient and Easy to Use Semiempirical Library for C++},
abstract = {Semi-empirical quantum chemical approaches are known to compromise accuracy for the feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual screening, and data-driven machine learning has shifted the emphasis toward calculation runtimes recently. This comes with new constraints for the software implementation as many fast calculations would suffer from a large overhead of the manual setup and other procedures that are comparatively fast when studying a single molecular structure, but which become prohibitively slow for high-throughput demands. In this work, we discuss the effect of various well-established semi-empirical approximations on calculation speed and relate this to data transfer rates from the raw-data source computer to the results of the visualization front end. For the former, we consider desktop computers, local high performance computing, and remote cloud services in order to elucidate the effect on interactive calculations, for web and cloud interfaces in local applications, and in world-wide interactive virtual sessions. The models discussed in this work have been implemented into our open-source software SCINE Sparrow.},
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author = {Bosia, Francesco and Zheng, Peikun and Vaucher, Alain and Weymuth, Thomas and Dral, Pavlo O. and Reiher, Markus},
title = {Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow},
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url = {https://doi.org/10.1063/5.0136404},
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volume = {158},
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year = {2023},
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bdsk-url-1 = {https://doi.org/10.1063/5.0136404}}
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@article{CP2K,
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abstract = {CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post--Hartree--Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.},
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author = {K{\"u}hne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Sch{\"u}tt, Ole and Schiffmann, Florian and Golze, Dorothea and Wilhelm, Jan and Chulkov, Sergey and Bani-Hashemian, Mohammad Hossein and Weber, Val{\'e}ry and Bor{\v s}tnik, Urban and Taillefumier, Mathieu and Jakobovits, Alice Shoshana and Lazzaro, Alfio and Pabst, Hans and M{\"u}ller, Tiziano and Schade, Robert and Guidon, Manuel and Andermatt, Samuel and Holmberg, Nico and Schenter, Gregory K. and Hehn, Anna and Bussy, Augustin and Belleflamme, Fabian and Tabacchi, Gloria and Gl{\"o}{\ss}, Andreas and Lass, Michael and Bethune, Iain and Mundy, Christopher J. and Plessl, Christian and Watkins, Matt and VandeVondele, Joost and Krack, Matthias and Hutter, J{\"u}rg},
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