| Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data A Tkatchenko, M Scheffler Physical review letters 102 (7), 073005, 2009 | 3728 | 2009 |
| Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M Rupp, A Tkatchenko, KR Müller, OA von Lilienfeld Physical Review Letters 108, 058301, 2012 | 976 | 2012 |
| Accurate and efficient method for many-body van der Waals interactions A Tkatchenko, RA DiStasio Jr, R Car, M Scheffler Physical review letters 108 (23), 236402, 2012 | 937 | 2012 |
| Quantum-chemical insights from deep tensor neural networks KT Schütt, F Arbabzadah, S Chmiela, KR Müller, A Tkatchenko Nature communications 8 (1), 1-8, 2017 | 561 | 2017 |
| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), 2016 | 505 | 2016 |
| Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems VG Ruiz, W Liu, E Zojer, M Scheffler, A Tkatchenko Physical review letters 108 (14), 146103, 2012 | 496 | 2012 |
| Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions X Ren, P Rinke, V Blum, J Wieferink, A Tkatchenko, A Sanfilippo, K Reuter, ... New Journal of Physics 14 (5), 053020, 2012 | 420 | 2012 |
| Assessment and validation of machine learning methods for predicting molecular atomization energies K Hansen, G Montavon, F Biegler, S Fazli, M Rupp, M Scheffler, ... Journal of Chemical Theory and Computation 9 (8), 3404-3419, 2013 | 403 | 2013 |
| Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space K Hansen, F Biegler, R Ramakrishnan, W Pronobis, OA Von Lilienfeld, ... The journal of physical chemistry letters 6 (12), 2326-2331, 2015 | 382 | 2015 |
| Machine learning of molecular electronic properties in chemical compound space G Montavon, M Rupp, V Gobre, A Vazquez-Mayagoitia, K Hansen, ... New Journal of Physics 15 (9), 095003, 2013 | 382 | 2013 |
| 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 | 346 | 2017 |
| Long-range correlation energy calculated from coupled atomic response functions A Ambrosetti, AM Reilly, RA DiStasio Jr, A Tkatchenko The Journal of chemical physics 140 (18), 18A508, 2014 | 343 | 2014 |
| SchNet–A deep learning architecture for molecules and materials KT Schütt, HE Sauceda, PJ Kindermans, A Tkatchenko, KR Müller The Journal of Chemical Physics 148 (24), 241722, 2018 | 300 | 2018 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 285 | 2016 |
| Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces A Tkatchenko, L Romaner, OT Hofmann, E Zojer, C Ambrosch-Draxl, ... MRS bulletin 35 (06), 435-442, 2010 | 274 | 2010 |
| Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding W Liu, J Carrasco, B Santra, A Michaelides, M Scheffler, A Tkatchenko Physical Review B 86 (24), 245405, 2012 | 258 | 2012 |
| Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride N Marom, J Bernstein, J Garel, A Tkatchenko, E Joselevich, L Kronik, ... Physical review letters 105 (4), 046801, 2010 | 256 | 2010 |
| First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications J Hermann, RA DiStasio Jr, A Tkatchenko Chemical Reviews 117 (6), 4714-4758, 2017 | 246 | 2017 |
| On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions B Santra, A Michaelides, M Fuchs, A Tkatchenko, C Filippi, M Scheffler The Journal of chemical physics 129, 194111, 2008 | 242 | 2008 |
| Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals N Marom, A Tkatchenko, M Rossi, VV Gobre, O Hod, M Scheffler, L Kronik Journal of Chemical Theory and Computation, 0 | 238 | |
Matthias SchefflerDirector at Fritz-Haber-Institut der Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
