| 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 | 3998 | 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 | 2169 | 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 | 1775 | 2001 |
| 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 | 1701 | 2009 |
| 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 | 1589 | 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 | 998 | 2012 |
| 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 arXiv preprint cond-mat/9705256, 1997 | 888 | 1997 |
| 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 | 726 | 2001 |
| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), 2016 | 708* | 2016 |
| 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 | 645 | 1992 |
| Analysis of separable potentials X Gonze, R Stumpf, M Scheffler Physical Review B 44 (16), 8503, 1991 | 592 | 1991 |
| Hallmark of perfect graphene EJ Duplock, M Scheffler, PJD Lindan Physical review letters 92 (22), 225502, 2004 | 577 | 2004 |
| Effect of the Environment on α− Al 2 O 3 (0001) Surface Structures XG Wang, A Chaka, M Scheffler Physical Review Letters 84 (16), 3650, 2000 | 540 | 2000 |
| The Hematite ( - ) (0001) Surface: Evidence for Domains of Distinct Chemistry XG Wang, W Weiss, SK Shaikhutdinov, M Ritter, M Petersen, F Wagner, ... Physical Review Letters 81 (5), 1038, 1998 | 536 | 1998 |
| 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 | 520 | 2012 |
| Adatom diffusion at GaN (0001) and (0001) surfaces T Zywietz, J Neugebauer, M Scheffler Applied physics letters 73 (4), 487-489, 1998 | 491 | 1998 |
| 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 | 490 | 2011 |
| Phonon-versus electron-mediated desorption and oxidation of CO on Ru (0001) M Bonn, S Funk, C Hess, DN Denzler, C Stampfl, M Scheffler, M Wolf, ... Science 285 (5430), 1042-1045, 1999 | 474 | 1999 |
| 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 | 468 | 2015 |
| GaAs equilibrium crystal shape from first principles N Moll, A Kley, E Pehlke, M Scheffler Physical Review B 54 (12), 8844, 1996 | 460 | 1996 |
