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