| Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density<? format?> and Free-Atom Reference Data A Tkatchenko, M Scheffler Physical review letters 102 (7), 073005, 2009 | 6319 | 2009 |
| Ab initio molecular simulations with numeric atom-centered orbitals V Blum, R Gehrke, F Hanke, P Havu, V Havu, X Ren, K Reuter, ... Computer Physics Communications 180 (11), 2175-2196, 2009 | 2975 | 2009 |
| Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al (111) J Neugebauer, M Scheffler Physical Review B 46 (24), 16067, 1992 | 2957 | 1992 |
| Composition, structure, and stability of RuO 2 (110) as a function of oxygen pressure K Reuter, M Scheffler Physical Review B 65 (3), 035406, 2001 | 2424 | 2001 |
| Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory M Fuchs, M Scheffler Computer Physics Communications 119 (1), 67-98, 1999 | 1926 | 1999 |
| 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 | 1582 | 2012 |
| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), 2016 | 1491* | 2016 |
| New tolerance factor to predict the stability of perovskite oxides and halides CJ Bartel, C Sutton, BR Goldsmith, R Ouyang, CB Musgrave, ... Science advances 5 (2), eaav0693, 2019 | 1222 | 2019 |
| Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics M Bockstedte, A Kley, J Neugebauer, M Scheffler Computer physics communications 107 (1-3), 187-222, 1997 | 970 | 1997 |
| Big data of materials science: critical role of the descriptor LM Ghiringhelli, J Vybiral, SV Levchenko, C Draxl, M Scheffler Physical review letters 114 (10), 105503, 2015 | 962 | 2015 |
| The Physics of Semiconductors MJ Caldas, J Dabrowski, A Fazzio, M Scheffler Singapore: World Scientific, 1990 | 892 | 1990 |
| The co/pt (111) puzzle PJ Feibelman, B Hammer, JK Nørskov, F Wagner, M Scheffler, R Stumpf, ... The Journal of Physical Chemistry B 105 (18), 4018-4025, 2001 | 855 | 2001 |
| 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 | 790 | 2012 |
| CO oxidation as a prototypical reaction for heterogeneous processes HJ Freund, G Meijer, M Scheffler, R Schlögl, M Wolf Angewandte Chemie International Edition 50 (43), 10064-10094, 2011 | 779 | 2011 |
| 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 | 711 | 2013 |
| Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals M Methfessel, D Hennig, M Scheffler Physical Review B 46 (8), 4816, 1992 | 711 | 1992 |
| Hallmark of perfect graphene EJ Duplock, M Scheffler, PJD Lindan Physical review letters 92 (22), 225502, 2004 | 689 | 2004 |
| SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates R Ouyang, S Curtarolo, E Ahmetcik, M Scheffler, LM Ghiringhelli Physical Review Materials 2 (8), 083802, 2018 | 670 | 2018 |
| Effect of the Environment on (0001) Surface Structures XG Wang, A Chaka, M Scheffler Physical Review Letters 84 (16), 3650, 2000 | 651 | 2000 |
| Density-Functional Theory with Screened van der Waals Interactions for the Modeling<? format?> of Hybrid Inorganic-Organic Systems VG Ruiz, W Liu, E Zojer, M Scheffler, A Tkatchenko Physical review letters 108 (14), 146103, 2012 | 646 | 2012 |
