Bibliography

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[PPD2008]

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[EPJE1998]

M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai and G. Seifert,a Self-consistent-charge density-functional tight-binding method for simulations of complex materials, Phys. Rev. B 58, 7260 (1998).

[BCE+21]

Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Philipp Pracht, Jakob Seibert, Sebastian Spicher, and Stefan Grimme. Extended tight‐binding quantum chemistry methods. WIREs Comput. Mol. Sci., 11:e1493, 2021. doi:10.1002/wcms.1493.

[BEG19]

Christoph Bannwarth, Sebastian Ehlert, and Stefan Grimme. GFN2-xTB—an accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions. J. Chem. Theory Comput., 15(3):1652–1671, 2019. doi:10.1021/acs.jctc.8b01176.

[DBHG20]

Sebastian Dohm, Markus Bursch, Andreas Hansen, and Stefan Grimme. Semiautomated transition state localization for organometallic complexes with semiempirical quantum chemical methods. J. Chem. Theory Comput., 16(3):2002–2012, 2020. doi:10.1021/acs.jctc.9b01266.

[ESSG21]

Sebastian Ehlert, Marcel Stahn, Sebastian Spicher, and Stefan Grimme. Robust and efficient implicit solvation model for fast semiempirical methods. J. Chem. Theory Comput., 17:4250–4261, 2021. doi:10.1021/acs.jctc.1c00471.

[GBS17]

Stefan Grimme, Christoph Bannwarth, and Philip Shushkov. A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for all spd-block elements (z = 1–86). J. Chem. Theory Comput., 13(5):1989–2009, 2017. doi:10.1021/acs.jctc.7b00118.

[KV21]

Leonid Komissarov and Toon Verstraelen. Improving the silicon interactions of GFN-xTB. J. Chem. Inf. Mod., 61(12):5931–5937, 2021. doi:10.1021/acs.jcim.1c01170.

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[SGS+22]

Tunga Salthammer, Stefan Grimme, Marcel Stahn, Uwe Hohm, and Wolf-Ulrich Palm. Quantum chemical calculation and evaluation of partition coefficients for classical and emerging environmentally relevant organic compounds. Environ. Sci. Technol., 56(1):379–391, 2022. doi:10.1021/acs.est.1c06935.

[Zim13]

Paul M Zimmerman. Growing string method with interpolation and optimization in internal coordinates: method and examples. J. Chem. Phys., 138(18):184102, 2013. doi:10.1063/1.4804162.

[AsgeirssonBG17]

Vilhjálmur Ásgeirsson, Christoph A Bauer, and Stefan Grimme. Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules. Chem. Sci., 8(7):4879–4895, 2017. doi:10.1039/c7sc00601b.