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}
}