1@article{bannwarth2020, 2 title={Extended tight‐binding quantum chemistry methods}, 3 author={Bannwarth, Christoph and Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Pracht, Philipp and Seibert, Jakob and Spicher, Spicher and Grimme, Stefan}, 4 journal={{WIREs} Comput{.} Mol{.} Sci{.}}, 5 volume = {11}, 6 year={2020}, 7 pages={e01493}, 8 doi={10.1002/wcms.1493}, 9 url={https://dx.doi.org/10.1002/wcms.1493} 10} 11 12@article{grimme2017, 13 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)}, 14 author={Grimme, Stefan and Bannwarth, Christoph and Shushkov, Philip}, 15 journal={J{.} Chem{.} Theory Comput{.}}, 16 volume={13}, 17 number={5}, 18 pages={1989--2009}, 19 year={2017}, 20 doi={10.1021/acs.jctc.7b00118}, 21 url={https://dx.doi.org/10.1021/acs.jctc.7b00118}, 22 publisher={ACS Publications} 23} 24 25@article{grimme2019, 26 title={Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations}, 27 author={Grimme, Stefan}, 28 journal={J{.} Chem{.} Theory Comput{.}}, 29 volume={15}, 30 number={5}, 31 pages={2847--2862}, 32 year={2019}, 33 doi={10.1021/acs.jctc.9b00143}, 34 url={https://dx.doi.org/10.1021/acs.jctc.9b00143}, 35 publisher={ACS Publications} 36} 37 38@article{koopman2019, 39 title={Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods}, 40 author={Koopman, Jeroen and Grimme, Stefan}, 41 journal={ACS Omega}, 42 volume={4}, 43 number={12}, 44 pages={15120--15133}, 45 year={2019}, 46 doi={10.1021/acsomega.9b02011}, 47 url={https://dx.doi.org/10.1021/acsomega.9b02011}, 48 publisher={ACS Publications} 49} 50 51@article{asgeirsson2017, 52 title={Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules}, 53 author={{\'A}sgeirsson, Vilhj{\'a}lmur and Bauer, Christoph A and Grimme, Stefan}, 54 journal={Chem{.} Sci{.}}, 55 volume={8}, 56 number={7}, 57 pages={4879--4895}, 58 year={2017}, 59 doi={10.1039/c7sc00601b}, 60 url={https://dx.doi.org/10.1039/c7sc00601b}, 61 publisher={Royal Society of Chemistry} 62} 63 64@article{grimme2016, 65 title={Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)}, 66 author={Grimme, Stefan and Bannwarth, Christoph}, 67 journal={J{.} Chem{.} Phys{.}}, 68 volume={145}, 69 number={5}, 70 pages={054103}, 71 year={2016}, 72 doi={10.1063/1.4959605}, 73 url={https://dx.doi.org/10.1063/1.4959605}, 74 publisher={AIP Publishing LLC} 75} 76 77@article{caldeweyher2020, 78 title={Extension and evaluation of the D4 London-dispersion model for periodic systems}, 79 author={Caldeweyher, Eike and Mewes, Jan-Michael and Ehlert, Sebastian and Grimme, Stefan}, 80 journal={Phys{.} Chem{.} Chem{.} Phys{.}}, 81 volume={22}, 82 number={16}, 83 pages={8499--8512}, 84 year={2020}, 85 doi={10.1039/D0CP00502A}, 86 url={https://dx.doi.org/10.1039/D0CP00502A}, 87 publisher={Royal Society of Chemistry} 88} 89 90@article{caldeweyher2019, 91 title={A generally applicable atomic-charge dependent London dispersion correction}, 92 author={Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Neugebauer, Hagen and Spicher, Sebastian and Bannwarth, Christoph and Grimme, Stefan}, 93 journal={J{.} Chem{.} Phys{.}}, 94 volume={150}, 95 number={15}, 96 pages={154122}, 97 year={2019}, 98 doi={10.1063/1.5090222}, 99 url={https://dx.doi.org/10.1063/1.5090222}, 100 publisher={AIP Publishing LLC} 101} 102 103@article{caldeweyher2017, 104 title={Extension of the D3 dispersion coefficient model}, 105 author={Caldeweyher, Eike and Bannwarth, Christoph and Grimme, Stefan}, 106 journal={J{.} Chem{.} Phys{.}}, 107 volume={147}, 108 number={3}, 109 pages={034112}, 110 year={2017}, 111 doi={10.1063/1.4993215}, 112 url={https://dx.doi.org/10.1063/1.4993215}, 113 publisher={AIP Publishing LLC} 114} 115 116@article{spicher2020, 117 title={Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems}, 118 author={Spicher, Sebastian and Grimme, Stefan}, 119 journal={Angew{.} Chem{.} Int{.} Ed{.}}, 120 volume={59}, 121 pages={15665--15673}, 122 year={2020}, 123 doi={10.1002/anie.202004239}, 124 url={https://dx.doi.org/10.1002/anie.202004239}, 125 publisher={Wiley Online Library} 126} 127 128@article{spicher2021, 129 author={Spicher, Sebastian and Grimme, Stefan}, 130 title={Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics}, 131 journal={J{.} Chem{.} Theory Comput{.}}, 132 volume={17}, 133 number={3}, 134 pages={1701--1714}, 135 year={2021}, 136 doi={10.1021/acs.jctc.0c01306}, 137 url={https://doi.org/10.1021/acs.jctc.0c01306}, 138 eprint={https://doi.org/10.1021/acs.jctc.0c01306}, 139 publisher={ACS Publications} 140} 141 142@article{pracht2019, 143 title={A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules}, 144 author={Pracht, Philipp and Caldeweyher, Eike and Ehlert, Sebastian and Grimme, Stefan}, 145 year={2019}, 146 doi={10.26434/chemrxiv.8326202.v1}, 147 url={https://dx.doi.org/10.26434/chemrxiv.8326202.v1}, 148 publisher={ChemRxiv} 149} 150 151@article{bannwarth2019, 152 title={GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions}, 153 author={Bannwarth, Christoph and Ehlert, Sebastian and Grimme, Stefan}, 154 journal={J{.} Chem{.} Theory Comput{.}}, 155 volume={15}, 156 number={3}, 157 pages={1652--1671}, 158 year={2019}, 159 doi={10.1021/acs.jctc.8b01176}, 160 url={https://dx.doi.org/10.1021/acs.jctc.8b01176}, 161 publisher={ACS Publications} 162} 163