| 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 | 421 | 2017 |
| 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 | 78 | 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 | 49 | 2019 |
| Modeling quantum nuclei with perturbed path integral molecular dynamics I Poltavsky, A Tkatchenko Chemical science 7 (2), 1368-1372, 2016 | 35 | 2016 |
| 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), 114102, 2019 | 34 | 2019 |
| 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 77 (2), 024407, 2008 | 33 | 2008 |
| Quantum tunneling of thermal protons through pristine graphene I Poltavsky, L Zheng, M Mortazavi, A Tkatchenko The Journal of chemical physics 148 (20), 204707, 2018 | 23 | 2018 |
| 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 | 22 | 2016 |
| 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 | 21 | 2005 |
| 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 | 21 | 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 74 (20), 205429, 2006 | 16 | 2006 |
| Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials I Poltavsky, RA DiStasio Jr, A Tkatchenko The Journal of chemical physics 148 (10), 102325, 2018 | 12 | 2018 |
| 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 4 He adsorption on carbon nanotube bundles TN Antsygina, II Poltavsky, KA Chishko Journal of Low Temperature Physics 148 (5), 821-826, 2007 | 10 | 2007 |
| Dynamics and thermodynamics of quasi-one-dimensional helium deposited on carbon nano-bundles TN Antsygina, II Poltavsky, KA Chishko Journal of low temperature physics 138 (1), 223-228, 2005 | 9 | 2005 |
| Tuning intermolecular interactions with nanostructured environments M Chattopadhyaya, J Hermann, I Poltavsky, A Tkatchenko Chemistry of Materials 29 (6), 2452-2458, 2017 | 8 | 2017 |
| Lattice dynamics of 2D monoatomic crystals: Application to 3He on graphite TN Antsygina, KA Chishko, II Poltavsky Journal of low temperature physics 126 (1), 15-20, 2002 | 8 | 2002 |
| 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 | 7 | 2020 |
| Square lattice hard-core bosons within the random phase approximation TN Antsygina, MI Poltavskaya, II Poltavsky, KA Chishko Physical Review B 80 (17), 174511, 2009 | 7 | 2009 |
| 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), 244705, 2018 | 6 | 2018 |
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, Berlin Big Data CenterVerified email at uni.lu
