Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning

Novikov, Ivan S; Suleimanov, Yury V; Shapeev, Alexander V

doi:10.1039/C8CP06037A

by Ivan S Novikov, Yury V Suleimanov, Alexander V Shapeev

Reference:

Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning (Ivan S Novikov, Yury V Suleimanov, Alexander V Shapeev), Physical Chemistry Chemical Physics, Royal Society of Chemistry, volume 20, 2018.

Bibtex Entry:

@article{novikov2018-rpmd-mtp,
  title={Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning},
  author={Novikov, Ivan S and Suleimanov, Yury V and Shapeev, Alexander V},
  journal={Physical Chemistry Chemical Physics},
  volume={20},
  number={46},
  pages={29503--29512},
  year={2018},
  publisher={Royal Society of Chemistry},
  doi = {10.1039/C8CP06037A},
  eprint = {1805.11924},
  cat = {IP}
}