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
4067 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
2183 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
1807 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
1734 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
1600 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
1018 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
Computer physics communications 107 (1-3), 187-222, 1997
887 1997 Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), 2016
740 * 2016 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
731 2001 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
649 1992 Analysis of separable potentials X Gonze, R Stumpf, M Scheffler
Physical Review B 44 (16), 8503, 1991
590 1991 Hallmark of perfect graphene EJ Duplock, M Scheffler, PJD Lindan
Physical review letters 92 (22), 225502, 2004
579 2004 Effect of the Environment on XG Wang, A Chaka, M Scheffler
Physical review letters 84 (16), 3650, 2000
538 2000 The Hematite ( 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
522 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
503 2011 Adatom diffusion at GaN (0001) and (0001) surfaces T Zywietz, J Neugebauer, M Scheffler
Applied physics letters 73 (4), 487-489, 1998
496 1998 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
493 2015 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
475 1999 GaAs equilibrium crystal shape from first principles N Moll, A Kley, E Pehlke, M Scheffler
Physical Review B 54 (12), 8844, 1996
468 1996 