references.bib

@article{bannwarth2020,
  title={Extended tight‐binding quantum chemistry methods},
  author={Bannwarth, Christoph and Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Pracht, Philipp and Seibert, Jakob and Spicher, Spicher and Grimme, Stefan},
  journal={{WIREs} Comput{.} Mol{.} Sci{.}},
  volume = {11},
  year={2020},
  pages={e01493},
  doi={10.1002/wcms.1493},
  url={https://dx.doi.org/10.1002/wcms.1493}
}

@article{grimme2017,
  title={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)},
  author={Grimme, Stefan and Bannwarth, Christoph and Shushkov, Philip},
  journal={J{.} Chem{.} Theory Comput{.}},
  volume={13},
  number={5},
  pages={1989--2009},
  year={2017},
  doi={10.1021/acs.jctc.7b00118},
  url={https://dx.doi.org/10.1021/acs.jctc.7b00118},
  publisher={ACS Publications}
}

@article{grimme2019,
  title={Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations},
  author={Grimme, Stefan},
  journal={J{.} Chem{.} Theory Comput{.}},
  volume={15},
  number={5},
  pages={2847--2862},
  year={2019},
  doi={10.1021/acs.jctc.9b00143},
  url={https://dx.doi.org/10.1021/acs.jctc.9b00143},
  publisher={ACS Publications}
}

@article{koopman2019,
  title={Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods},
  author={Koopman, Jeroen and Grimme, Stefan},
  journal={ACS Omega},
  volume={4},
  number={12},
  pages={15120--15133},
  year={2019},
  doi={10.1021/acsomega.9b02011},
  url={https://dx.doi.org/10.1021/acsomega.9b02011},
  publisher={ACS Publications}
}

@article{koopman2021,
title = {From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics},
author = {Koopman, Jeroen and Grimme, Stefan},
journal = {J{.} Am{.} Soc{.} Mass Spectrom{.}},
volume = {32},
number = {7},
pages = {1735--1751},
year = {2021},
doi = {10.1021/jasms.1c00098},
url = {https://dx.doi.org/10.1021/jasms.1c00098}
publisher={ACS Publications}
}


@article{asgeirsson2017,
  title={Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules},
  author={{\'A}sgeirsson, Vilhj{\'a}lmur and Bauer, Christoph A and Grimme, Stefan},
  journal={Chem{.} Sci{.}},
  volume={8},
  number={7},
  pages={4879--4895},
  year={2017},
  doi={10.1039/c7sc00601b},
  url={https://dx.doi.org/10.1039/c7sc00601b},
  publisher={Royal Society of Chemistry}
}

@article{grimme2016,
  title={Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)},
  author={Grimme, Stefan and Bannwarth, Christoph},
  journal={J{.} Chem{.} Phys{.}},
  volume={145},
  number={5},
  pages={054103},
  year={2016},
  doi={10.1063/1.4959605},
  url={https://dx.doi.org/10.1063/1.4959605},
  publisher={AIP Publishing LLC}
}

@article{caldeweyher2020,
  title={Extension and evaluation of the D4 London-dispersion model for periodic systems},
  author={Caldeweyher, Eike and Mewes, Jan-Michael and Ehlert, Sebastian and Grimme, Stefan},
  journal={Phys{.} Chem{.} Chem{.} Phys{.}},
  volume={22},
  number={16},
  pages={8499--8512},
  year={2020},
  doi={10.1039/D0CP00502A},
  url={https://dx.doi.org/10.1039/D0CP00502A},
  publisher={Royal Society of Chemistry}
}

@article{caldeweyher2019,
  title={A generally applicable atomic-charge dependent London dispersion correction},
  author={Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Neugebauer, Hagen and Spicher, Sebastian and Bannwarth, Christoph and Grimme, Stefan},
  journal={J{.} Chem{.} Phys{.}},
  volume={150},
  number={15},
  pages={154122},
  year={2019},
  doi={10.1063/1.5090222},
  url={https://dx.doi.org/10.1063/1.5090222},
  publisher={AIP Publishing LLC}
}

@article{caldeweyher2017,
  title={Extension of the D3 dispersion coefficient model},
  author={Caldeweyher, Eike and Bannwarth, Christoph and Grimme, Stefan},
  journal={J{.} Chem{.} Phys{.}},
  volume={147},
  number={3},
  pages={034112},
  year={2017},
  doi={10.1063/1.4993215},
  url={https://dx.doi.org/10.1063/1.4993215},
  publisher={AIP Publishing LLC}
}

@article{spicher2020,
  title={Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems},
  author={Spicher, Sebastian and Grimme, Stefan},
  journal={Angew{.} Chem{.} Int{.} Ed{.}},
  volume={59},
  pages={15665--15673},
  year={2020},
  doi={10.1002/anie.202004239},
  url={https://dx.doi.org/10.1002/anie.202004239},
  publisher={Wiley Online Library}
}

@article{spicher2021,
 author={Spicher, Sebastian and Grimme, Stefan},
 title={Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics},
 journal={J{.} Chem{.} Theory Comput{.}},
 volume={17},
 number={3},
 pages={1701--1714},
 year={2021},
 doi={10.1021/acs.jctc.0c01306},
 url={https://doi.org/10.1021/acs.jctc.0c01306},
 eprint={https://doi.org/10.1021/acs.jctc.0c01306},
 publisher={ACS Publications}
}

@article{pracht2019,
  title={A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules},
  author={Pracht, Philipp and Caldeweyher, Eike and Ehlert, Sebastian and Grimme, Stefan},
  year={2019},
  doi={10.26434/chemrxiv.8326202.v1},
  url={https://dx.doi.org/10.26434/chemrxiv.8326202.v1},
  publisher={ChemRxiv}
}

@article{bannwarth2019,
  title={GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions},
  author={Bannwarth, Christoph and Ehlert, Sebastian and Grimme, Stefan},
  journal={J{.} Chem{.} Theory Comput{.}},
  volume={15},
  number={3},
  pages={1652--1671},
  year={2019},
  doi={10.1021/acs.jctc.8b01176},
  url={https://dx.doi.org/10.1021/acs.jctc.8b01176},
  publisher={ACS Publications}
}

@article{ehlert2021,
   author = {Ehlert, Sebastian and Stahn, Marcel and Spicher, Sebastian and Grimme, Stefan},
   title = {Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods},
   journal={J{.} Chem{.} Theory Comput{.}},
   volume = {17},
   number = {7},
   pages = {4250--4261},
   year = {2021},
   doi = {10.1021/acs.jctc.1c00471},
   URL = {https://doi.org/10.1021/acs.jctc.1c00471},
}