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references.bib
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@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},
}