TKATCHENKO, A., KABYLDA, A., POLTAVSKYI, I., Vassilev-Galindo Valentin, & Chmiela Stefan. (2023). Efficient interatomic descriptors for accurate machine learning force fields of extended molecules. Nature Communications. doi:10.1038/s41467-023-39214-w Peer Reviewed verified by ORBi |
POLTAVSKYI, I., & TKATCHENKO, A. (2021). Machine Learning Force Fields: Recent Advances and Remaining Challenges. Journal of Physical Chemistry Letters. doi:10.1021/acs.jpclett.1c01204 Peer Reviewed verified by ORBi |
CORDEIRO FONSECA, G., POLTAVSKYI, I., VASSILEV GALINDO, V., & TKATCHENKO, A. (2021). Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning. Journal of Chemical Physics. doi:10.1063/5.0035530 Peer reviewed |
Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, Michael Gastegger, POLTAVSKYI, I., Kristof T. Schütt, TKATCHENKO, A., & Klaus-Robert Müller. (2021). Machine Learning Force Fields. Chemical Reviews. doi:10.1021/acs.chemrev.0c01111 Peer Reviewed verified by ORBi |
VASSILEV GALINDO, V., CORDEIRO FONSECA, G., POLTAVSKYI, I., & TKATCHENKO, A. (2021). Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules. Journal of Chemical Physics. doi:10.1063/5.0038516 Peer reviewed |
POLTAVSKYI, I., Kapil, V., Ceriotti, M., Kim, K. S., & TKATCHENKO, A. (2020). Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI). Journal of Chemical Theory and Computation. Peer Reviewed verified by ORBi |
Jasper-Tönnies, T., POLTAVSKYI, I., Ulrich, S., Moje, T., TKATCHENKO, A., Herges, R., & Berndt, R. (27 December 2018). Stability of functionalized platform molecules on Au(111). Journal of Chemical Physics, 149, 8. doi:10.1063/1.5059344 Peer Reviewed verified by ORBi |
POLTAVSKYI, I., TKATCHENKO, A., Mortazavi, M., & Zheng, L. (31 May 2018). Quantum tunneling of thermal protons through pristine graphene. Journal of Chemical Physics, 148 (20), 204707. doi:10.1063/1.5024317 Peer reviewed |
POLTAVSKYI, I., DiStasio, R., & TKATCHENKO, A. (14 March 2018). Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials. Journal of Chemical Physics, 148 (10), 102325. doi:10.1063/1.5006596 Peer Reviewed verified by ORBi |
Chmiela, S., TKATCHENKO, A., Sauceda, H., POLTAVSKYI, I., Schuett, K., & Mueller, K.-R. (2017). Machine learning of accurate energy-conserving molecular force fields. Science Advances, 3, 1603015. doi:10.1126/sciadv.1603015 Peer reviewed |
Maurer, R. J., Liu, W., POLTAVSKYI, I., Stecher, T., Oberhofer, H., Reuter, K., & TKATCHENKO, A. (2016). Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters, 116, 146101. doi:10.1103/PhysRevLett.116.146101 Peer Reviewed verified by ORBi |