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README.md

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1. **H<sub>2</sub>/Cu Nonadiabatic dynamics, construction of electronic friction models:**
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* W. G. Stark, C. L. Box, M. Sachs, N. Hertl, R. J. Maurer, Nonadiabatic reactive scattering of hydrogen on different surface facets of copper, arXiv:2505.18147 [physics.chem-ph], (2025) [[arXiv]](http://arxiv.org/abs/2505.18147)
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* W. G. Stark, C. L. Box, M. Sachs, N. Hertl, R. J. Maurer, Nonadiabatic reactive scattering of hydrogen on different surface facets of copper, Phys. Rev. B, 112, 3 (2025) [[arXiv]](http://arxiv.org/abs/2505.18147) [[journal]](https://link.aps.org/doi/10.1103/h7vd-94pk)
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2. **H<sub>2</sub>/Cu dissociative chemisorption, construction of MLIPs**
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* W. G. Stark, J. Westermayr, O. A. Douglas-Gallardo, J. Gardner, S. Habershon, R. J. Maurer, Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities, J. Phys. Chem. C, 127, 50, 24168–24182, (2023) [[arXiv]](https://arxiv.org/abs/2305.10873) [[journal]](https://pubs.acs.org/doi/10.1021/acs.jpcc.3c06648)
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<details>
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<summary>BibTeX</summary>
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```bibtex
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@misc{stark_nonadiabatic_2025,
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title = {Nonadiabatic reactive scattering of hydrogen on different surface facets of copper},
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@article{stark_nonadiabatic_2025,
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title = {Nonadiabatic reactive scattering of hydrogen on different surface facets of copper},
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author = {Stark, Wojciech G. and Box, Connor L. and Sachs, Matthias and Hertl, Nils and Maurer, Reinhard J.},
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year = {2025},
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eprint = {2505.18147},
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archivePrefix = {arXiv},
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primaryClass = {physics.chem-ph}
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publisher = {Phys. Rev. B},
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volume = {112},
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number = {3},
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doi = {10.1103/h7vd-94pk},
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year = {2025},
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url = {https://link.aps.org/doi/10.1103/h7vd-94pk},
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}
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@article{stark_machine_2023,

docs/index.md

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**If you found this tutorial helpful, please cite the following reference:**
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2020

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W. G. Stark, C. L. Box, M. Sachs, N. Hertl, R. J. Maurer, Nonadiabatic reactive scattering of hydrogen on different surface facets of copper, arXiv:2505.18147 [physics.chem-ph], (2025) [[arXiv]](http://arxiv.org/abs/2505.18147)
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W. G. Stark, C. L. Box, M. Sachs, N. Hertl, R. J. Maurer, Nonadiabatic reactive scattering of hydrogen on different surface facets of copper, Phys. Rev. B, 112, 3 (2025) [[arXiv]](http://arxiv.org/abs/2505.18147) [[journal]](https://link.aps.org/doi/10.1103/h7vd-94pk)
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```text
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@misc{stark_nonadiabatic_2025,
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@article{stark_nonadiabatic_2025,
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title = {Nonadiabatic reactive scattering of hydrogen on different surface facets of copper},
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doi = {10.48550/arXiv.2505.18147},
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publisher = {arXiv},
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author = {Stark, Wojciech G. and Box, Connor L. and Sachs, Matthias and Hertl, Nils and Maurer, Reinhard J.},
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author = {Stark, Wojciech G. and Box, Connor L. and Sachs, Matthias and Hertl, Nils and Maurer, Reinhard J.},
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publisher = {Phys. Rev. B},
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volume = {112},
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number = {3},
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doi = {10.1103/h7vd-94pk},
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year = {2025},
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note = {arXiv:2505.18147 [physics.chem-ph]},
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url = {http://arxiv.org/abs/2505.18147},
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url = {https://link.aps.org/doi/10.1103/h7vd-94pk},
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}
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```
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W. G. Stark, J. Westermayr, O. A. Douglas-Gallardo, J. Gardner, S. Habershon, R. J. Maurer, Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities, J. Phys. Chem. C, 127, 50, 24168–24182, (2023) [[arXiv]](https://arxiv.org/abs/2305.10873) [[journal]](https://pubs.acs.org/doi/10.1021/acs.jpcc.3c06648)
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```text
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@misc{stark_machine_2023,
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@article{stark_machine_2023,
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title = {Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities},
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author = {Stark, Wojciech G. and Westermayr, Julia and Douglas-Gallardo, Oscar A. and Gardner, James and Habershon, Scott and Maurer, Reinhard J.},
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volume = {127},

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