10. Required Citations

Please include the following references when you publish results in the scientific literature that were obtained through the ParAMS package.

Always cite:

• Komissarov, L.; Rüger, R.; Hellström, M.; Verstraelen, T. ParAMS: Parameter Optimization for Atomistic and Molecular Simulations J. Chem. Inf. Model. 2021, 61, 8, 3737-3743 DOI: 10.1021/acs.jcim.1c00333

If using AMS2023 or newer versions, please also cite:

• Freitas Gustavo, M., Verstraelen, T. GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations. J. Cheminform. 2022, 14, 7. https://doi.org/10.1186/s13321-022-00581-z

If using the parameter sensitivity analysis in AMS2023+, please also cite:

• Freitas Gustavo, M., Hellström, M. Verstraelen, T. Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert−Schmidt Independence Criterion. J. Chem. Theory Comput. 2023, 19, 9, 2557-2573. https://doi.org/10.1021/acs.jctc.2c01320

BibTeX

@article{Komissarov2021,
  doi = {10.1021/acs.jcim.1c00333},
  url = {https://doi.org/10.1021/acs.jcim.1c00333},
  year = {2021},
  month = may,
  publisher = {American Chemical Society ({ACS})},
  author = {Leonid Komissarov and Robert R\"{u}ger and Matti Hellstr\"{o}m and Toon Verstraelen},
  title = {{ParAMS}: Parameter Optimization for Atomistic and Molecular Simulations},
  journal = {Journal of Chemical Information and Modeling}
}

@article{Gustavo2022,
  doi = {10.1186/s13321-022-00581-z},
  url = {https://doi.org/10.1186/s13321-022-00581-z},
  year = {2022},
  author = {Michael Freitas Gustavo and Toon Verstraelen},
  title = {GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations},
  journal = {J. Cheminform.}
}

@article{Gustavo2023,
  author = {Freitas Gustavo, Michael and Hellström, Matti and Verstraelen, Toon},
  title = {Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion},
  journal = {Journal of Chemical Theory and Computation},
  volume = {19},
  number = {9},
  pages = {2557-2573},
  year = {2023},
  doi = {10.1021/acs.jctc.2c01320},
  note = {PMID: 37093657},
  URL = {
          https://doi.org/10.1021/acs.jctc.2c01320
  },
  eprint = {
          https://doi.org/10.1021/acs.jctc.2c01320
  }
}