| Machine learning of accurate energy-conserving molecular force fields S Chmiela, A Tkatchenko, HE Sauceda, I Poltavsky, KT Schütt, KR Müller Science advances 3 (5), e1603015, 2017 | 1201 | 2017 |
| Machine learning force fields OT Unke, S Chmiela, HE Sauceda, M Gastegger, I Poltavsky, KT Schütt, ... Chemical Reviews 121 (16), 10142-10186, 2021 | 877 | 2021 |
| i-PI 2.0: A universal force engine for advanced molecular simulations V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ... Computer Physics Communications 236, 214-223, 2019 | 309 | 2019 |
| sGDML: Constructing accurate and data efficient molecular force fields using machine learning S Chmiela, HE Sauceda, I Poltavsky, KR Müller, A Tkatchenko Computer Physics Communications 240, 38-45, 2019 | 222 | 2019 |
| Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces HE Sauceda, S Chmiela, I Poltavsky, KR Müller, A Tkatchenko The Journal of chemical physics 150 (11), 2019 | 119 | 2019 |
| Machine learning force fields: Recent advances and remaining challenges I Poltavsky, A Tkatchenko The journal of physical chemistry letters 12 (28), 6551-6564, 2021 | 79 | 2021 |
| Quantum tunneling of thermal protons through pristine graphene I Poltavsky, L Zheng, M Mortazavi, A Tkatchenko The Journal of Chemical Physics 148 (20), 2018 | 61 | 2018 |
| Modeling quantum nuclei with perturbed path integral molecular dynamics I Poltavsky, A Tkatchenko Chemical science 7 (2), 1368-1372, 2016 | 45 | 2016 |
| Thermodynamics of low-dimensional spin-1 2 Heisenberg ferromagnets in an external magnetic field within a Green function formalism TN Antsygina, MI Poltavskaya, II Poltavsky, KA Chishko Physical Review B—Condensed Matter and Materials Physics 77 (2), 024407, 2008 | 38 | 2008 |
| Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules V Vassilev-Galindo, G Fonseca, I Poltavsky, A Tkatchenko The Journal of Chemical Physics 154 (9), 2021 | 36 | 2021 |
| Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag (111) RJ Maurer, W Liu, I Poltavsky, T Stecher, H Oberhofer, K Reuter, ... Physical review letters 116 (14), 146101, 2016 | 31 | 2016 |
| Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning G Fonseca, I Poltavsky, V Vassilev-Galindo, A Tkatchenko The Journal of Chemical Physics 154 (12), 2021 | 24 | 2021 |
| Thermodynamics of quasi-one-dimensional deposits on carbon nanobundles TN Antsygina, II Poltavsky, KA Chishko, TA Wilson, OE Vilches Low temperature physics 31 (12), 1007-1016, 2005 | 23 | 2005 |
| Thermodynamics of low-dimensional adsorption in grooves, on the outer surface, and in interstitials of a closed-ended carbon nanotube bundle TN Antsygina, II Poltavsky, KA Chishko Physical Review B—Condensed Matter and Materials Physics 74 (20), 205429, 2006 | 19 | 2006 |
| Construction of machine learned force fields with quantum chemical accuracy: Applications and chemical insights HE Sauceda, S Chmiela, I Poltavsky, KR Müller, A Tkatchenko Machine Learning Meets Quantum Physics, 277-307, 2020 | 18 | 2020 |
| Stability of functionalized platform molecules on Au (111) T Jasper-Tönnies, I Poltavsky, S Ulrich, T Moje, A Tkatchenko, R Herges, ... The Journal of Chemical Physics 149 (24), 2018 | 16 | 2018 |
| Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials I Poltavsky, RA DiStasio, A Tkatchenko The Journal of Chemical Physics 148 (10), 2018 | 15 | 2018 |
| Efficient interatomic descriptors for accurate machine learning force fields of extended molecules A Kabylda, V Vassilev-Galindo, S Chmiela, I Poltavsky, A Tkatchenko nature communications 14 (1), 3562, 2023 | 13 | 2023 |
| Lattice dynamics and heat capacity of a two-dimensional monoatomic crystal on a substrate TN Antsygina, II Poltavsky, MI Poltavskaya, KA Chishko Low Temperature Physics 28 (6), 442-451, 2002 | 12 | 2002 |
| Exactly Solved Model for 4He Adsorption on Carbon Nanotube Bundles TN Antsygina, II Poltavsky, KA Chishko Journal of Low Temperature Physics 148, 821-826, 2007 | 11 | 2007 |
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCVerified email at uni.lu
