Literature

Literature#

This is a list of literature that is relevant to the project.

Main Reference#

@article{dxtb.2024,
  title = {dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding},
  author = {Friede, Marvin and H{\"o}lzer, Christian and Ehlert, Sebastian and Grimme, Stefan},
  journal = {The Journal of Chemical Physics},
  volume = {161},
  number = {6},
  pages = {062501},
  year = {2024},
  month = {08},
  issn = {0021-9606},
  doi = {10.1063/5.0216715},
  url = {https://doi.org/10.1063/5.0216715},
}

GFNn-xTB Methods#

  • Review: C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. (DOI: 10.1002/wcms.1493)

  • GFN1-xTB: S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. (DOI: 10.1021/acs.jctc.7b00118)

  • GFN2-xTB: C. Bannwarth, S. Ehlert, S. Grimme, J. Chem. Theory Comput., 2019, 15, 1652-1671. (DOI:10.1021/acs.jctc.8b01176)

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