Our most cited papers

The 100 most cited papers according to Google Scholar (last update: October 29, 2021, at 04:27 PM CET)


Of course, the exciting work of the last 5-10 years is not mirrored properly by this list, but will only contribute to it in the future.

Number of citationsReference and link to pdf files
4470A. Tkatchenko and M. Scheffler,
"Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data". Phys. Rev. Lett. 102, 073005 (2009).
Reprint download: pdf
2332J. Neugebauer and M. Scheffler,
"Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)", Phys. Rev. B 46, 16067-16080 (1992).
Reprint download: pdf
1949K. Reuter and M. Scheffler,
"Composition, structure, and stability of RuO2(110) as a function of oxygen pressure" (11 pages). Phys. Rev. B 65, 035406 (2002).
Reprint download: pdf
1942V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler,
"Ab initio molecular simulations with numeric atom-centered orbitals". Comp. Phys. Comm. 180, 2175-2196 (2009).
Reprint download: pdf
1690M. Fuchs and M. Scheffler,
"Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory". Comput. Phys. Commun. 119, 67-98 (1999).
Reprint download: pdf
1045M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld,
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Phys. Rev. Lett. 108, 058301 (2012).
Reprint download: pdf
1118A. Tkatchenko, R.A. DiStasio Jr., R. Car, and M. Scheffler
"Accurate and Efficient Method for Many-Body van der Waals Interactions". Phys. Rev. Lett. 108, 236402 (2012).
Reprint download: pdf
877M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler,
"Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics". Comput. Phys. Commun. 107, 187-222 (1997).
Reprint download: pdf
717P.J. Feibelman, B. Hammer, J.K. Norskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic,
"The CO/Pt(111) puzzle". J. Phys. Chem. B 105, 4018-4025 (2001).
Reprint download: pdf
661K. Lejaeghere, G. Bihlmayer T. Björkman et al.,
"Reproducibility in density functional theory calculations of solids", Science 351, aad3000 (2016).
Reprint download: pdf
640M. Methfessel, D. Hennig, and M. Scheffler,
"Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals", Phys. Rev. B 46, 4816-4829 (1992).
Reprint download: pdf
586X. Gonze, R. Stumpf, and M. Scheffler,
"Analysis of fully separable potentials", Phys. Rev. B 44, 8503-8513 (1991).
Reprint download: pdf
567E. Duplock, M. Scheffler, and P.J.D. Lindan,
"Hallmark of perfect graphene", Phys. Rev. Lett. 92, 225502 (2004).
Reprint download: pdf
531X.-G. Wang, A. Chaka, and M. Scheffler,
"Effect of the environment on alpha-Al2O3 (0001) surface structures". Phys. Rev. Lett. 84, 3650-3653 (2000).
Reprint download: pdf
520X.-G. Wang, W. Weiss, Sh.K. Shaikhutdinov, M. Ritter, M. Petersen, F. Wagner, R. Schlögl, and M. Scheffler,
"The hematite (Alpha-Fe2O3)(0001) surface: Evidence for domains of distinct chemistry". Phys. Rev. Lett. 81, 1038-1041 (1998).
Reprint download: pdf
505V.G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko,
"Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems", Phys. Rev. Lett. 108, 146103 (2012).
Reprint download: pdf, Supplementary material: pdf
488T. Zywietz, J. Neugebauer, and M. Scheffler,
"Adatom diffusion at GaN(0001) and (0001) surfaces". Appl. Phys. Lett. 73, 487-489 (1998).
Reprint download: pdf
468H.J. Freund, G. Meijer, M. Scheffler, R. Schloegl, and M. Wolf,
"CO Oxidation as a Prototypical Reaction for Heterogeneous Processes". Angew. Chem. Int. Ed. 50, 10064-10094 (2011).
Reprint download: pdf
466M. Bonn, S. Funk, Ch. Hess, D.N. Denzler, C. Stampfl, M. Scheffler, M. Wolf, and G. Ertl,
"Phonon- versus electron-mediated desorption and oxidation of CO on Ru(0001)". Science 285, 1042-1045 (1999).
Reprint download: pdf
457N. Moll, A. Kley, E. Pehlke, and M. Scheffler,
"GaAs equilibrium crystal shape from first-principles", Phys. Rev. B 54, 8844-8855 (1996).
Reprint download: pdf
446L.M. Ghringhelli, J. Vybiral, S.V. Levchenko, C.Draxl, and M. Scheffler,
"Big data of materials science: critical role of descriptors", Phys. Rev. Lett 10, 105503 (2015).
Reprint download: pdf
438A. Gross, S. Wilke, and M. Scheffler,
"Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): Steering and steric effects", Phys. Rev. Lett. 75, 2718-2721 (1995).
Reprint download: pdf
432X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfillippo, K. Reuter, and M. Scheffler,
"Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions", New J. Phys. 14, 1367-2630(2012).
Reprint download: pdf
418K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko, and K.-R. Müller,
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. J. Chem. Theory Comput.9, 3404-3419 (2013).
Reprint download: pdf DOI: 10.1021/ct400195d.
416E. Pehlke and M. Scheffler,
"Evidence for site-sensitive screening of core holes at the Si and Ge(001) surface", Phys. Rev. Lett. 71, 2338-2341 (1993).
Reprint download: pdf
407B. Hammer, M. Scheffler, K.W. Jacobsen, and J.K. Nørskov,
"Multidimensional potential energy surface for H2 dissociation over Cu(111)", Phys. Rev. Lett. 73, 1400-1403 (1994).
Reprint download: pdf
406K. Reuter and M. Scheffler,
"Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2", Phys. Rev. B 68, 045407 (2003).
Reprint download: pdf
403G. Montavon, M. Rupp, V. Gobre, A. Vazquez-Mayagoitia, K. Hansen, A. Tkatchenko, K.-R. Müller, and O.A. von Lilienfeld,
Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New J. Phys. 15, 095003 (2013).
Reprint download: pdf
393X. Ren, P. Rinke, C. Joas, and M. Scheffler,
"Invited Review: Random-phase approximation and its applications in computational chemistry and materials science", J. Mater. Sci. 47, 7447–7471 (2012). \\ Reprint download: pdf, abs, src ps, European mirror: abs src, ps
388P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer, and M. Scheffler,
"Consistent set of band parameters for the group-III nitrides AIN, GaN, and InN". Phys. Rev. B. 77, 075202 (2008).
Reprint download: pdf
380J. Ireta, J. Neugebauer, and M. Scheffler,
"On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality", J. Chem. Phys. A 108, 5692-5698 (2004).
Reprint download: pdf
370K. Reuter and M. Scheffler,
"First-principles atomistic thermodynamics for oxidation catalysis: Surface phase diagrams and catalytically interesting regions", Phys. Rev. Lett. 90, 046103 (2003).
Reprint download: pdf
358A.K. Singh, A. Janotti, M. Scheffler, and C.G. Van de Walle,
"Sources of Electrical Conductivity in SnO2 ", Phys. Rev. Lett. 101, 055502 (2008).
Reprint download: pdf
349V. Havu, V. Blum, P. Havu, and M. Scheffler,
"Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions". J. Comp. Phys. 228, 8367-8379 (2009).
Reprint download: [[Attach:Publications./JCP-228-8367-2009.pdf|pdf]
324P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler,
"Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors" (35 pages), New J. Phys. 7, 126 (2005).
Reprint download: pdf
320K. Reuter and M. Scheffler,
"First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO2 (110)", Phys. Rev. B 73, 045433 (2006).
Reprint download: pdf
316J. Neugebauer, T.K. Zywietz, M. Scheffler, J.E. Northrup, H. Chen, and R.M. Feenstra,
"Adatom kinetics on and below the surface: The existence of a new diffusion channel", Phys. Rev. Lett. 90, 056101 (2003).
Reprint download: pdf
315J. Dabrowski and M. Scheffler,
"Theoretical evidence for an optically inducible structural transition of the isolated As antisite in GaAs: Identification and explanation of EL2", Phys. Rev. Lett. 60, 2183-2186 (1988).
Reprint download: pdf
306V. Fiorentini, M. Methfessel, and M. Scheffler,
"Reconstruction mechanism of fcc transition metal (001) surfaces", Phys. Rev. Lett. 71, 1051-1054 (1993).
Reprint download: pdf
302K. Reuter, D. Frenkel, and M. Scheffler,
"The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics.". Phys. Rev. Lett. 93, 116105 (2004).
Reprint download: pdf
297J.M. Carlsson and M. Scheffler,
"Structural, electronic, and chemical properties of nanoporous carbon", Phys. Rev. Lett. 96, 046806 (2006).
Reprint download: pdf
295W.X .Li, C. Stampfl and M. Scheffler,
"Qxygen adsorption on Ag(111): A density-functional theory investigation", Phys. Rev. B 65, 075407 (2002).
Reprint download: pdf
290R. Stumpf and M. Scheffler,
"Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory", Comput. Phys. Commun. 79, 447-465 (1994).
Reprint download: pdf
282R. Stumpf and M. Scheffler,
"Theory of self-diffusion at and growth of Al(111)", Phys. Rev. Lett. 72, 254-257 (1994).
Reprint download: pdf
280A. Tkatchenko, L. Romaner, O.T. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler,
"Van der Waals Interactions between Organic Adsorbates and at Organic/Inorganic Interfaces", MRS Bulletin 35, 435-442 (2010).
Reprint download: pdf
275K.A. Fichthorn and M. Scheffler,
"Island nucleation in thin-film epitaxy: A first-principles investigation". Phys. Rev. Lett. 84, 5371-5374 (2000).
Reprint download: pdf
275R. Stumpf and M. Scheffler,
"Ab-initio calculations of energies and self-diffusion on flat and stepped surfaces of Al and their implications on crystal growth", Phys. Rev. B 53, 4958-4973 (1996).
Reprint download: pdf
270J. Dabrowski and M. Scheffler,
"Self-consistent study of the electronic and structural properties of the clean Si(001) (2x1) surface", Appl. Surf. Sci. 56-58, 15-19 (1992).
Reprint download: pdf
267J.L.F. Da Silva, C. Stampfl, and M. Scheffler,
"Converged properties of clean metal surfaces ba all-electron first-principles calculations". Surf. Sci. 600, 703-7015 (2006).
Reprint download: pdf
267J.L.A. Alves, J. Hebenstreit, and M. Scheffler,
"Calculated atomic structures and electronic properties of GaP, InP, GaAs and InAs(110) surfaces", Phys Rev. B 44, 6188-6198 (1991).
Reprint download: pdf
267S. Lorenz, A. Groß, M. Scheffler
"Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks", Chem. Phys. Lett. 395, 210-215 (2004).
Reprint download: pdf
265J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler,
"Dissociation of O2 at Al(111): The role of spin selection rules", Phys. Rev. Lett. 94, 036104 (2005).
Reprint download: pdf
261W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko,
"Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding". Phys. Rev. B 86, 245405 (2012).
Reprint download: pdf
259N. Marom, J. Bernstein, J. Garel, A. Tkatchenko, E. Joselevich, L. Kronik, and O. Hod,
"Stacking and registry effects in layered materials: The case of hexagonal boron nitride" (4 pages). Phys. Rev. Lett. 105, 046801 (2010).
Reprint download: pdf
258M. Fuchs, M. Bockstedte, E. Pehlke, and M. Scheffler,
"Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation". Phys. Rev. B 57, 2134-2145 (1998).
Reprint download: pdf
258C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, and G. Ertl,
"Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)", Phys. Rev. Lett. 77, 3371-3374 (1996).
Reprint download: pdf
249N. Moll, M. Scheffler, and E. Pehlke,
"Influence of surface stress on the equilibrium shape of strained quantum dots". Phys. Rev. B 58, 4566-4571 (1998).
Reprint download: pdf
246E. Lundgren, J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter, and M. Scheffler,
"Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures". Phys. Rev. Lett. 92, 046101 (2004).
Reprint download: pdf
243B. Santra, A. Michaelides, M.Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler,
"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", Jour. Chem. Phys. 129, 194111 (2008).
Reprint download: pdf
242N. Marom, A. Tkatchenko, M. Rossi, V.V. Gobre, O. Hod, M. Scheffler, and L. Kronik,
"Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals", J. Chem. Theory Comput. 7, 3944-3951 (2011).
Reprint download: pdf
240B. Santra, A. Michaelides, and M. Scheffler,
"On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit", Journal Chem. Phys. 127, 184104 (2007).
Reprint download: pdf
239T.K. Zywietz, J Neugebauer, and M. Scheffler
"The adsorption of oxygen at GaN surfaces". Appl. Phys. Lett. 74, 1695 (1999).
Reprint download: pdf
239V. Fiorentini, M. Methfessel, and M. Scheffler,
"Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of the d electrons", Phys. Rev. B 47, 13353-13362 (1993).
Reprint download: pdf
239X. Gonze, P. Käckell, and M. Scheffler,
"Ghost States for Separable, Norm-Conserving, Ab-Initio Pseudopotentials", Phys. Rev. B 41, 12264-12267 (1990).
Reprint download: pdf
234H. Jiang, R.I. Gomez-Abal, P. Rinke and M. Scheffler,
"First-principles modeling of localized d states with the GW@LDA+U approach". Phys. Rev. B 82, 045108 (2010).
Reprint download: pdf
232M. Fonin, R. Pentcheva, Y.S. Dedkov, M. Sperlich, D.V. Vyalikh, M. Scheffler, U. Rüdiger, and G. Güntherodt
"Surface electronic structure of the Fe3O4(100): evidence of a half-metal to metal transition". Phys. Rev. B, 72, 104436 (2005).
Reprint download: pdf
232M. Scheffler,
"The influence of lateral interactions on the vibrational spectrum of adsorbed CO". Surf. Sci. 81, 562-570 (1979).
Reprint download: pdf
231V.V. Gobre and A. Tkatchenko,
Scaling Laws for van der Waals Interactions in Nanostructured Materials. Nature Communications 4, 2341 (2013).
Reprint download: pdf
227C. Stampfl, M.V. Ganduglia-Pirovano, K. Reuter, M. Scheffler,
"Catalysis and corrosion: The theoretical surface-science context", Surf. Sci. 500, 368-394 (2002).
Reprint download: pdf
226S.-H. Lee, W. Moritz, and M. Scheffler,
"GaAs(001) surface under conditions of low As pressure: Evidence for a novel surface geometry". Phys. Rev. Lett. 85, 3890-3893 (2000).
Reprint download: pdf
226A. Ambrosetti, A.M. Reilly, R.A. DiStasio Jr., and A. Tkatchenko,
Long-range correlation energy calculated from coupled atomic response functions. J. Chem. Phys. 140, 18A508 (2014).
Preprint download: pdf'''
223M. Petersen, F. Wagner, L. Hufnagel, M. Scheffler, P. Blaha, and K. Schwarz.
"Improving the Efficiency of FP-LAPW Calculations". Arxiv preprint cond-mat41, 990227 (1999).
Reprint download: pdf
222M. Todorova, E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen, M. Scheffler,
"The Pd(100)-(root 5 x root 5)R27 degrees-O surface oxide revisited.m Surf. Sci. 541, 101-112 (2003).
Reprint download: pdf
221J. Dabrowski and M. Scheffler,
"Isolated arsenic antisite defect in GaAs and the properties of EL2", Phys. Rev. B 40, 10391-10401 (1989).
Reprint download: pdf
215A. Kley, P. Ruggerone, and M. Scheffler,
"Novel diffusion mechanism on the GaAs (001) surface: the role of adatom-dimer interaction". Phys. Rev. Lett. 79, 5278-5281 (1997).
Reprint download: pdf
213P. Rinke, A. Janotti, M. Scheffler, and C.G. Van de Walle,
"Defect formation energies without the band-gap problem: combining density functional theory and the GW approach for the silicon self-interstitial". Phys. Rev. Lett. 102, 026402 (2009).
Reprint download: pdf
208C. Ratsch, A.P. Seitsonen, and M. Scheffler,
"Strain dependence of surface diffusion: Ag on Ag(111) and Pt(111)". Phys. Rev. B 55, 6750-6753 (1997).
Reprint download: pdf
205V.P. LaBella, H. Yang, D.W. Bullock, P.M. Thibado, P. Kratzer, and M. Scheffler,
"Atomic structure of the GaAs(001)-(2x4) surface resolved using scanning tunneling microscopy and first-principles theory". Phys. Rev. Lett. 83, 2989-2992 (1999).
Reprint download: pdf
205A. Schmalz, S. Aminpirooz, L. Becker, J. Haase, J. Neugebauer, M. Scheffler, D.R. Batchelor, D.L. Adams, and E. Bogh,
"Unusual chemisorption geometry of Na on Al(111)", Phys. Rev. Lett. 67, 2163-2166 (1991).
Reprint download: pdf
204C. Stampfl, H.J. Kreuzer, S.H. Payne, H. Pfnür, and M. Scheffler,
"First-principles theory of surface thermodynamics and kinetics", Phys. Rev. Lett. 83, 2993-2996 (1999).
Reprint download: pdf
203B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michelides, R. Car, and M. Scheffler,
"Hydrogen bonds and van der Waals forces in ice at ambient and high pressures". Phys. Rev. Lett. 107, 185701 (2011).
Reprint download: pdf, supplementary material: pdf
203X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler,
"Beyond the random-phase approximation for the electron correlation Energy: The Importance of single excitations". Phys. Rev. Lett. 106, 153003 (2011).
Reprint download: pdf
198W.X. Li, C. Stampfl, and M. Scheffler,
"Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst". Phys. Rev. Lett. 90, 256102 (2003).
Reprint download: pdf
197O.A. von Lilienfeld and A. Tkatchenko,
"Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids" (11 pages). J. Chem. Phys. 132, 234109 (2010).
Reprint download: pdf
195R. Pentcheva, F. Wendler, H.L. Meyerheim, W. Moritz, N. Jedrecy, and M. Scheffler
"Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001)", Phys. Rev. Lett. 94, 126101 (2005).
Reprint download: pdf
193B. Kohler, S. Wilke, M. Scheffler, R. Kouba, and C. Ambrosch-Draxl,
"Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN", Comput. Phys. Commun. 94, 31-48 (1996).
Reprint download: pdf
189H. Jiang, R.I, Gomez-Abal, M. P. Rinke, and M.Schefflerl,
"Electronic band structure of zirconia and hafnia polymorphs from the G W perspective", Phys. Rev. B. 8, 085119 (2010).
Reprint download: pdf
188A. Gross and M. Scheffler,
"Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100)". Phys. Rev. B 57, 2493-2506 (1998).
Reprint download: pdf
188J.N. Andersen, D. Hennig, E. Lundgren, M. Methfessel, R. Nyholm, and M. Scheffler,
"Surface core-level shifts of some "4d"-metal single-crystal surfaces: Experiments and ab-initio calculations". Phys. Rev. B 50, 17525-17533 (1994).
Reprint download: pdf
187K. Reuter, C. Stampfl, and M. Scheffler,
"Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions". In: Handbook of Materials Modeling, Vol. 1. (Ed.) Sidney Yip. Springer Berlin Heidelberg 2005, 149-194. ISBN 1-4020-3287-0.
Reprint download: pdf
186W.X. Li, C. Stampfl, and M. Scheffler,
"Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics". Phys. Rev. B,68, 165412(2003).
Reprint download: pdf
185B. Hammer and M. Scheffler,
"Local chemical reactivity of a metal alloy surface", Phys. Rev. Lett. 74, 3487-3490 (1995).
Reprint download: pdf
185C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D. Adams, and W. Moritz,
"Identification of stable and metastable adsorption sites for K adsorbed on Al(111)". Phys. Rev. Lett. 69, 1532-1535 (1992).
Reprint download: pdf
180E. Pehlke, N. Moll, A. Kley, and M. Scheffler,
"Shape and stability of quantum dots", Appl. Phys. A 65, 525-534 (1997).
Reprint download: pdf

[+]     

Page last modified on October 29, 2021, at 04:27 PM CET