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Igor Poltavsky
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| Faculté ou Centre | Faculté des Sciences, des Technologies et de Médecine | ||||
| Department | Département Physique et sciences des matériaux | ||||
| Adresse postale |
Campus Limpertsberg, Université du Luxembourg 162 A, avenue de la Faïencerie L-1511 Luxembourg |
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| Bureau sur le campus | BRB 2.10 | ||||
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| Téléphone | (+352) 46 66 44 6478 | ||||
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2021
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning; ; ;
in Journal of Chemical Physics (2021)
Machine Learning Force Fields: Recent Advances and Remaining Challenges;
in Journal of Physical Chemistry Letters (2021)
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules; ; ;
in Journal of Chemical Physics (2021)
2020
Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI); ; ; ;
in Journal of Chemical Theory and Computation (2020)
2018
Stability of functionalized platform molecules on Au(111); ; ; ; ; ;
in Journal of Chemical Physics (2018), 149
Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials; ;
in Journal of Chemical Physics (2018), 148(10), 102325
Quantum tunneling of thermal protons through pristine graphene; ; ;
in Journal of Chemical Physics (2018), 148(20), 204707
2017
Machine learning of accurate energy-conserving molecular force fields; ; ; ; ;
in Science Advances (2017), 3
2016
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111); ; ; ; ; ;
in Physical Review Letters (2016), 116
