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Matthias Scheffler - Publications

Affiliations: 
2009- Theory  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Berlin, Germany 
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Year Citation  Score
2023 Ghiringhelli LM, Baldauf C, Bereau T, Brockhauser S, Carbogno C, Chamanara J, Cozzini S, Curtarolo S, Draxl C, Dwaraknath S, Fekete Á, Kermode J, Koch CT, Kühbach M, Ladines AN, ... ... Scheffler M, et al. Shared metadata for data-centric materials science. Scientific Data. 10: 626. PMID 37709811 DOI: 10.1038/s41597-023-02501-8  0.715
2022 Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Scheffler M, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a  0.442
2022 Foppa L, Purcell TAR, Levchenko SV, Scheffler M, Ghringhelli LM. Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters. 129: 055301. PMID 35960572 DOI: 10.1103/PhysRevLett.129.055301  0.713
2022 Foppa L, Sutton C, Ghiringhelli LM, De S, Löser P, Schunk SA, Schäfer A, Scheffler M. Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. Acs Catalysis. 12: 2223-2232. PMID 35223138 DOI: 10.1021/acscatal.1c04793  0.66
2022 Mazheika A, Wang YG, Valero R, Viñes F, Illas F, Ghiringhelli LM, Levchenko SV, Scheffler M. Artificial-intelligence-driven discovery of catalyst genes with application to CO activation on semiconductor oxides. Nature Communications. 13: 419. PMID 35058444 DOI: 10.1038/s41467-022-28042-z  0.722
2021 Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, ... ... Scheffler M, et al. OPTIMADE, an API for exchanging materials data. Scientific Data. 8: 217. PMID 34385453 DOI: 10.1038/s41597-021-00974-z  0.426
2020 Sutton C, Boley M, Ghiringhelli LM, Rupp M, Vreeken J, Scheffler M. Identifying domains of applicability of machine learning models for materials science. Nature Communications. 11: 4428. PMID 32887879 DOI: 10.1038/S41467-020-17112-9  0.668
2020 Knoop F, Purcell TAR, Scheffler M, Carbogno C. Anharmonicity Measure for Materials Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.083809  0.316
2020 Zacharias M, Scheffler M, Carbogno C. Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures Physical Review B. 102: 45126. DOI: 10.1103/Physrevb.102.045126  0.354
2019 Shen T, Zhu Z, Zhang IY, Scheffler M. Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems. Journal of Chemical Theory and Computation. PMID 31361960 DOI: 10.1021/Acs.Jctc.8B01294  0.314
2019 Bartel CJ, Sutton C, Goldsmith BR, Ouyang R, Musgrave CB, Ghiringhelli LM, Scheffler M. New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances. 5: eaav0693. PMID 30783625 DOI: 10.1126/Sciadv.Aav0693  0.782
2019 Wang XG, Chaka A, Scheffler M. Effect of the environment on alpha-Al2O3 (0001) surface structures Physical Review Letters. 84: 3650-3. PMID 11019168 DOI: 10.1103/Physrevlett.84.3650  0.382
2019 Gross A, Wilke S, Scheffler M. Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): Steering and steric effects. Physical Review Letters. 75: 2718-2721. PMID 10059387 DOI: 10.1103/Physrevlett.75.2718  0.336
2019 Methfessel M, Scheffler M. Electronic structure and bonding in the metallocarbohedrene Ti8C12. Physical Review Letters. 70: 29-32. PMID 10053250 DOI: 10.1103/Physrevlett.70.29  0.376
2019 Cho JH, Scheffler M. Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach. Physical Review. B, Condensed Matter. 53: 10685-10689. PMID 9982633 DOI: 10.1103/Physrevb.53.10685  0.335
2019 Goldsmith BR, Florian J, Liu J, Gruene P, Lyon JT, Rayner DM, Fielicke A, Scheffler M, Ghiringhelli LM. Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.016002  0.718
2019 Zhou Y, Scheffler M, Ghiringhelli LM. Determining surface phase diagrams including anharmonic effects Physical Review B. 100. DOI: 10.1103/Physrevb.100.174106  0.305
2019 Zhang IY, Logsdail AJ, Ren X, Levchenko SV, Ghiringhelli L, Scheffler M. Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations New Journal of Physics. 21: 013025. DOI: 10.1088/1367-2630/Aaf751  0.767
2019 Schewski R, Lion K, Fiedler A, Wouters C, Popp A, Levchenko SV, Schulz T, Schmidbauer M, Bin Anooz S, Grüneberg R, Galazka Z, Wagner G, Irmscher K, Scheffler M, Draxl C, et al. Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting Apl Materials. 7: 022515. DOI: 10.1063/1.5054943  0.761
2019 Andersen M, Levchenko SV, Scheffler M, Reuter K. Beyond Scaling Relations for the Description of Catalytic Materials Acs Catalysis. 9: 2752-2759. DOI: 10.1021/Acscatal.8B04478  0.814
2019 Kůs P, Marek A, Köcher S, Kowalski H, Carbogno C, Scheurer C, Reuter K, Scheffler M, Lederer H. Optimizations of the eigensolvers in the ELPA library Parallel Computing. 85: 167-177. DOI: 10.1016/j.parco.2019.04.003  0.542
2019 Levchenko SV, Scheffler M. Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations Computer Physics Communications. 237: 42-46. DOI: 10.1016/J.Cpc.2018.11.004  0.754
2019 Alvermann A, Basermann A, Bungartz H, Carbogno C, Ernst D, Fehske H, Futamura Y, Galgon M, Hager G, Huber S, Huckle T, Ida A, Imakura A, Kawai M, Köcher S, ... ... Scheffler M, et al. Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects Japan Journal of Industrial and Applied Mathematics. 36: 699-717. DOI: 10.1007/S13160-019-00360-8  0.604
2019 Wang H, Levchenko SV, Schultz T, Koch N, Scheffler M, Rossi M. Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111) Advanced Electronic Materials. 5: 1800891. DOI: 10.1002/Aelm.201800891  0.747
2018 Oses C, Gossett E, Hicks D, Rose F, Mehl MJ, Perim E, Takeuchi I, Sanvito S, Scheffler M, Lederer Y, Levy O, Toher C, Curtarolo S. AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of Chemical Information and Modeling. PMID 30188699 DOI: 10.1021/Acs.Jcim.8B00393  0.313
2018 Rasim K, Ramlau R, Leithe-Jasper A, Mori T, Burkhardt U, Borrmann H, Schnelle W, Carbogno C, Scheffler M, Grin Y. New facets of the known material - local atomic arrangements and band structure of boron carbide. Angewandte Chemie (International Ed. in English). PMID 29577533 DOI: 10.1002/Anie.201800804  0.335
2018 Shang H, Raimbault N, Rinke P, Scheffler M, Rossi M, Carbogno C. All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT New Journal of Physics. 20: 073040. DOI: 10.1088/1367-2630/Aace6D  0.386
2018 Zhang G, Reilly AM, Tkatchenko A, Scheffler M. Performance of various density-functional approximations for cohesive properties of 64 bulk solids New Journal of Physics. 20: 063020. DOI: 10.1088/1367-2630/Aac7F0  0.573
2018 Kokott S, Levchenko SV, Rinke P, Scheffler M. First-principles supercell calculations of small polarons with proper account for long-range polarization effects New Journal of Physics. 20: 033023. DOI: 10.1088/1367-2630/Aaaf44  0.777
2017 Bhattacharya A, Carbogno C, Böhme B, Baitinger M, Grin Y, Scheffler M. Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters. 118: 236401. PMID 28644655 DOI: 10.1103/Physrevlett.118.236401  0.771
2017 Perdew JP, Yang W, Burke K, Yang Z, Gross EK, Scheffler M, Scuseria GE, Henderson TM, Zhang IY, Ruzsinszky A, Peng H, Sun J, Trushin E, Görling A. Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 28265085 DOI: 10.1073/Pnas.1621352114  0.546
2017 Goldsmith BR, Boley M, Vreeken J, Scheffler M, Ghiringhelli LM. Uncovering structure-property relationships of materials by subgroup discovery New Journal of Physics. 19: 013031. DOI: 10.1088/1367-2630/Aa57C2  0.717
2017 Ghiringhelli LM, Vybiral J, Ahmetcik E, Ouyang R, Levchenko SV, Draxl C, Scheffler M. Learning physical descriptors for materials science by compressed sensing New Journal of Physics. 19: 23017. DOI: 10.1088/1367-2630/Aa57Bf  0.732
2017 Shang H, Carbogno C, Rinke P, Scheffler M. Lattice dynamics calculations based on density-functional perturbation theory in real space Computer Physics Communications. 215: 26-46. DOI: 10.1016/J.Cpc.2017.02.001  0.375
2017 Simon U, Alarcón Villaseca S, Shang H, Levchenko SV, Arndt S, Epping JD, Görke O, Scheffler M, Schomäcker R, van Tol J, Ozarowski A, Dinse K. Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling Chemcatchem. 9: 3597-3610. DOI: 10.1002/Cctc.201700610  0.739
2016 Zhang IY, Rinke P, Perdew JP, Scheffler M. Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters. 117: 133002. PMID 27715089 DOI: 10.1103/Physrevlett.117.133002  0.353
2016 Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Scheffler M, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000  0.788
2016 Atalla V, Zhang IY, Hofmann OT, Ren X, Rinke P, Scheffler M. Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation Physical Review B. 94. DOI: 10.1103/Physrevb.94.035140  0.379
2016 Chibani W, Ren X, Scheffler M, Rinke P. Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.165106  0.354
2016 Casadei M, Ren X, Rinke P, Rubio A, Scheffler M. Density functional theory study of the α-γ Phase transition in cerium: Role of electron correlation and f -orbital localization Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.075153  0.326
2016 Zhang IY, Rinke P, Scheffler M. Wave-function inspired density functional applied to the H2/${{\rm{H}}}_{2}^{+}$ challenge New Journal of Physics. 18: 073026. DOI: 10.1088/1367-2630/18/7/073026  0.336
2015 van Setten MJ, Caruso F, Sharifzadeh S, Ren X, Scheffler M, Liu F, Lischner J, Lin L, Deslippe JR, Louie SG, Yang C, Weigend F, Neaton JB, Evers F, Rinke P. GW100: Benchmarking G0W0 for Molecular Systems. Journal of Chemical Theory and Computation. 11: 5665-5687. PMID 26642984 DOI: 10.1021/Acs.Jctc.5B00453  0.789
2015 Hofmann OT, Rinke P, Scheffler M, Heimel G. Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. Acs Nano. 9: 5391-404. PMID 25905769 DOI: 10.1021/Acsnano.5B01164  0.322
2015 Sezen H, Shang H, Bebensee F, Yang C, Buchholz M, Nefedov A, Heissler S, Carbogno C, Scheffler M, Rinke P, Wöll C. Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications. 6: 6901. PMID 25902307 DOI: 10.1038/Ncomms7901  0.326
2015 Ghiringhelli LM, Vybiral J, Levchenko SV, Draxl C, Scheffler M. Big data of materials science: critical role of the descriptor. Physical Review Letters. 114: 105503. PMID 25815947 DOI: 10.1103/Physrevlett.114.105503  0.736
2015 Schubert F, Rossi M, Baldauf C, Pagel K, Warnke S, von Helden G, Filsinger F, Kupser P, Meijer G, Salwiczek M, Koksch B, Scheffler M, Blum V. Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT. Physical Chemistry Chemical Physics : Pccp. 17: 7373-85. PMID 25700010 DOI: 10.1039/C4Cp05541A  0.62
2015 Schubert F, Pagel K, Rossi M, Warnke S, Salwiczek M, Koksch B, von Helden G, Blum V, Baldauf C, Scheffler M. Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics : Pccp. 17: 5376-85. PMID 25611682 DOI: 10.1039/C4Cp05216A  0.591
2015 Pinheiro M, Caldas MJ, Rinke P, Blum V, Scheffler M. Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.195134  0.598
2015 Richter NA, Stavale F, Levchenko SV, Nilius N, Freund HJ, Scheffler M. Defect complexes in Li-doped MgO Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.195305  0.762
2015 Hellgren M, Caruso F, Rohr DR, Ren X, Rubio A, Scheffler M, Rinke P. Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.165110  0.331
2015 Nemec L, Lazarevic F, Rinke P, Scheffler M, Blum V. Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)-3C-SiC(1¯ 1¯ 1¯) reconstruction Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.161408  0.607
2015 Sinai O, Hofmann OT, Rinke P, Scheffler M, Heimel G, Kronik L. Multiscale approach to the electronic structure of doped semiconductor surfaces Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.075311  0.368
2015 Ihrig AC, Wieferink J, Zhang IY, Ropo M, Ren X, Rinke P, Scheffler M, Blum V. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory New Journal of Physics. 17. DOI: 10.1088/1367-2630/17/9/093020  0.644
2015 Hoffmann MJ, Scheffler M, Reuter K. Multi-lattice kinetic Monte Carlo simulations from first principles: Reduction of the Pd(100) surface oxide by CO Acs Catalysis. 5: 1199-1209. DOI: 10.1021/Cs501352T  0.676
2015 Levchenko SV, Ren X, Wieferink J, Johanni R, Rinke P, Blum V, Scheffler M. Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework Computer Physics Communications. 192: 60-69. DOI: 10.1016/J.Cpc.2015.02.021  0.802
2015 Knuth F, Carbogno C, Atalla V, Blum V, Scheffler M. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals Computer Physics Communications. 190: 33-50. DOI: 10.1016/J.Cpc.2015.01.003  0.615
2014 Liu W, Tkatchenko A, Scheffler M. Modeling adsorption and reactions of organic molecules at metal surfaces. Accounts of Chemical Research. 47: 3369-77. PMID 24915492 DOI: 10.1021/Ar500118Y  0.626
2014 Rossi M, Chutia S, Scheffler M, Blum V. Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+). The Journal of Physical Chemistry. A. 118: 7349-59. PMID 24405171 DOI: 10.1021/Jp412055R  0.613
2014 Carbogno C, Levi CG, Van De Walle CG, Scheffler M. Ferroelastic switching of doped zirconia: Modeling and understanding from first principles Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.144109  0.341
2014 Yan Q, Rinke P, Janotti A, Scheffler M, Van De Walle CG. Effects of strain on the band structure of group-III nitrides Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.125118  0.663
2014 Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms New Journal of Physics. 16. DOI: 10.1088/1367-2630/16/12/123016  0.786
2014 Baldauf C, Ropo M, Blum V, Scheffler M. How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides Aip Conference Proceedings. 1618: 119-120. DOI: 10.1063/1.4897692  0.487
2014 Yan Q, Janotti A, Scheffler M, Van De Walle CG. Origins of optical absorption and emission lines in AlN Applied Physics Letters. 105. DOI: 10.1063/1.4895786  0.645
2013 Hansen K, Montavon G, Biegler F, Fazli S, Rupp M, Scheffler M, von Lilienfeld OA, Tkatchenko A, Müller KR. Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation. 9: 3404-19. PMID 26584096 DOI: 10.1021/Ct400195D  0.56
2013 Caruso F, Rohr DR, Hellgren M, Ren X, Rinke P, Rubio A, Scheffler M. Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory. Physical Review Letters. 110: 146403. PMID 25167014 DOI: 10.1103/Physrevlett.110.146403  0.377
2013 Xu Y, Hofmann OT, Schlesinger R, Winkler S, Frisch J, Niederhausen J, Vollmer A, Blumstengel S, Henneberger F, Koch N, Rinke P, Scheffler M. Space-charge transfer in hybrid inorganic-organic systems. Physical Review Letters. 111: 226802. PMID 24329464 DOI: 10.1103/Physrevlett.111.226802  0.402
2013 Hofmann OT, Deinert JC, Xu Y, Rinke P, Stähler J, Wolf M, Scheffler M. Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010). The Journal of Chemical Physics. 139: 174701. PMID 24206316 DOI: 10.1063/1.4827017  0.484
2013 Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. The Journal of Chemical Physics. 139: 154702. PMID 24160528 DOI: 10.1063/1.4824481  0.783
2013 Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx. Physical Review Letters. 111: 135501. PMID 24116790 DOI: 10.1103/Physrevlett.111.135501  0.794
2013 Nemec L, Blum V, Rinke P, Scheffler M. Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters. 111: 065502. PMID 23971583 DOI: 10.1103/Physrevlett.111.065502  0.6
2013 Richter NA, Sicolo S, Levchenko SV, Sauer J, Scheffler M. Concentration of vacancies at metal-oxide surfaces: case study of MgO(100). Physical Review Letters. 111: 045502. PMID 23931382 DOI: 10.1103/Physrevlett.111.045502  0.787
2013 Baldauf C, Pagel K, Warnke S, von Helden G, Koksch B, Blum V, Scheffler M. How cations change peptide structure. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 11224-34. PMID 23853047 DOI: 10.1002/Chem.201204554  0.594
2013 Rossi M, Scheffler M, Blum V. Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length. The Journal of Physical Chemistry. B. 117: 5574-84. PMID 23570562 DOI: 10.1021/Jp402087E  0.595
2013 Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMO x Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.135501  0.704
2013 Atalla V, Yoon M, Caruso F, Rinke P, Scheffler M. Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.165122  0.382
2013 Caruso F, Rinke P, Ren X, Rubio A, Scheffler M. Self-consistent GW: All-electron implementation with localized basis functions Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.075105  0.394
2013 Ren X, Rinke P, Scuseria GE, Scheffler M. Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.035120  0.391
2013 Schlesinger R, Xu Y, Hofmann OT, Winkler S, Frisch J, Niederhausen J, Vollmer A, Blumstengel S, Henneberger F, Rinke P, Scheffler M, Koch N. Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.155311  0.381
2013 Ghiringhelli LM, Gruene P, Lyon JT, Rayner DM, Meijer G, Fielicke A, Scheffler M. Not so loosely bound rare gas atoms: Finite-temperature vibrational fingerprints of neutral gold-cluster complexes New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/8/083003  0.339
2013 Liu W, Ruiz VG, Zhang GX, Santra B, Ren X, Scheffler M, Tkatchenko A. Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/5/053046  0.784
2013 Schumann T, Dubslaff M, Oliveira MH, Hanke M, Fromm F, Seyller T, Nemec L, Blum V, Scheffler M, Lopes JMJ, Riechert H. Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/12/123034  0.602
2013 Zhang IY, Ren X, Rinke P, Blum V, Scheffler M. Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/12/123033  0.631
2013 Hofmann OT, Atalla V, Moll N, Rinke P, Scheffler M. Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/12/123028  0.645
2013 Yu J, Scheffler M, Metiu H. Oxidative dehydrogenation of methane by isolated vanadium oxide clusters supported on Au (111) and Ag (111) surfaces Journal of Physical Chemistry C. 117: 18475-18483. DOI: 10.1021/Jp4052962  0.543
2013 Kendelewicz T, Kaya S, Newberg JT, Bluhm H, Mulakaluri N, Moritz W, Scheffler M, Nilsson A, Pentcheva R, Brown GE. X-ray photoemission and density functional theory study of the interaction of water vapor with the Fe3O4(001) surface at near-ambient conditions Journal of Physical Chemistry C. 117: 2719-2733. DOI: 10.1021/Jp3078024  0.35
2013 Hansen K, Montavon G, Biegler F, Fazli S, Rupp M, Scheffler M, Von Lilienfeld OA, Tkatchenko A, Müller KR. Assessment and validation of machine learning methods for predicting molecular atomization energies Journal of Chemical Theory and Computation. 9: 3404-3419. DOI: 10.1021/ct400195d  0.472
2013 Jiang H, Gómez-Abal RI, Li XZ, Meisenbichler C, Ambrosch-Draxl C, Scheffler M. FHI-gap: A GW code based on the all-electron augmented plane wave method Computer Physics Communications. 184: 348-366. DOI: 10.1016/J.Cpc.2012.09.018  0.361
2013 Schubert F, Rossi M, Baldauf C, Blum V, Scheffler M. How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+ Biophysical Journal. 104: 55a. DOI: 10.1016/J.Bpj.2012.11.343  0.609
2012 Liu W, Savara A, Ren X, Ludwig W, Dostert KH, Schauermann S, Tkatchenko A, Freund HJ, Scheffler M. Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). The Journal of Physical Chemistry Letters. 3: 582-6. PMID 26286153 DOI: 10.1021/Jz300117G  0.605
2012 Casadei M, Ren X, Rinke P, Rubio A, Scheffler M. Density-functional theory for f-electron systems: the α-γ phase transition in cerium. Physical Review Letters. 109: 146402. PMID 23083262 DOI: 10.1103/Physrevlett.109.146402  0.331
2012 Tkatchenko A, DiStasio RA, Car R, Scheffler M. Accurate and efficient method for many-body van der Waals interactions. Physical Review Letters. 108: 236402. PMID 23003978 DOI: 10.1103/Physrevlett.108.236402  0.658
2012 Ruiz VG, Liu W, Zojer E, Scheffler M, Tkatchenko A. Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems. Physical Review Letters. 108: 146103. PMID 22540809 DOI: 10.1103/Physrevlett.108.146103  0.623
2012 Rinke P, Schleife A, Kioupakis E, Janotti A, Rödl C, Bechstedt F, Scheffler M, Van de Walle CG. First-principles optical spectra for F centers in MgO. Physical Review Letters. 108: 126404. PMID 22540604 DOI: 10.1103/Physrevlett.108.126404  0.7
2012 Ramprasad R, Zhu H, Rinke P, Scheffler M. New perspective on formation energies and energy levels of point defects in nonmetals. Physical Review Letters. 108: 066404. PMID 22401094 DOI: 10.1103/Physrevlett.108.066404  0.345
2012 Liu W, Carrasco J, Santra B, Michaelides A, Scheffler M, Tkatchenko A. Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.245405  0.779
2012 Jiang H, Rinke P, Scheffler M. Electronic properties of lanthanide oxides from the GW perspective Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.125115  0.365
2012 Caruso F, Rinke P, Ren X, Scheffler M, Rubio A. Unified description of ground and excited states of finite systems: The self-consistent GW approach Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.081102  0.346
2012 Kim HJ, Tkatchenko A, Cho JH, Scheffler M. Benzene adsorbed on Si(001): The role of electron correlation and finite temperature Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.041403  0.617
2012 Ren X, Rinke P, Blum V, Wieferink J, Tkatchenko A, Sanfilippo A, Reuter K, Scheffler M. Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/5/053020  0.806
2012 Paier J, Ren X, Rinke P, Scuseria GE, Grüneis A, Kresse G, Scheffler M. Assessment of correlation energies based on the random-phase approximation New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/4/043002  0.34
2012 Li XZ, Gómez-Abal R, Jiang H, Ambrosch-Draxl C, Scheffler M. Impact of widely used approximations to the G 0W 0 method: An all-electron perspective New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/2/023006  0.329
2012 Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van De Walle CG. Strain effects and band parameters in MgO, ZnO, and CdO Applied Physics Letters. 101. DOI: 10.1063/1.4759107  0.669
2012 Yan Q, Janotti A, Scheffler M, Van De Walle CG. Role of nitrogen vacancies in the luminescence of Mg-doped GaN Applied Physics Letters. 100. DOI: 10.1063/1.3699009  0.634
2012 Baldauf C, Pagel K, Warnke S, von Helden G, Meijer G, Koksch B, Blum V, Scheffler M. Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy Biophysical Journal. 102: 46a. DOI: 10.1016/J.Bpj.2011.11.280  0.619
2011 Marom N, Tkatchenko A, Rossi M, Gobre VV, Hod O, Scheffler M, Kronik L. Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation. 7: 3944-51. PMID 26598340 DOI: 10.1021/Ct2005616  0.591
2011 Zhang GX, Tkatchenko A, Paier J, Appel H, Scheffler M. Van der Waals interactions in ionic and semiconductor solids. Physical Review Letters. 107: 245501. PMID 22243011 DOI: 10.1103/Physrevlett.107.245501  0.616
2011 Santra B, Klimeš J, Alfè D, Tkatchenko A, Slater B, Michaelides A, Car R, Scheffler M. Hydrogen bonds and van der waals forces in ice at ambient and high pressures. Physical Review Letters. 107: 185701. PMID 22107644 DOI: 10.1103/Physrevlett.107.185701  0.782
2011 Freund HJ, Meijer G, Scheffler M, Schlögl R, Wolf M. CO oxidation as a prototypical reaction for heterogeneous processes. Angewandte Chemie (International Ed. in English). 50: 10064-94. PMID 21960461 DOI: 10.1002/Anie.201101378  0.331
2011 Estreicher SK, Backlund DJ, Carbogno C, Scheffler M. Activation energies for diffusion of defects in silicon: the role of the exchange-correlation functional. Angewandte Chemie (International Ed. in English). 50: 10221-5. PMID 21598366 DOI: 10.1002/Anie.201100733  0.405
2011 Ren X, Tkatchenko A, Rinke P, Scheffler M. Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations. Physical Review Letters. 106: 153003. PMID 21568551 DOI: 10.1103/Physrevlett.106.153003  0.585
2011 Tkatchenko A, Rossi M, Blum V, Ireta J, Scheffler M. Unraveling the stability of polypeptide helices: critical role of van der Waals interactions. Physical Review Letters. 106: 118102. PMID 21469900 DOI: 10.1103/Physrevlett.106.118102  0.715
2011 Fichthorn KA, Tiwary Y, Hammerschmidt T, Kratzer P, Scheffler M. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.195328  0.409
2011 Yoon M, Miyamoto Y, Scheffler M. Enhanced dipole moments in photo-excited TTF-TCNQ dimers New Journal of Physics. 13. DOI: 10.1088/1367-2630/13/7/073039  0.314
2011 Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van De Walle CG. Band parameters and strain effects in ZnO and group-III nitrides Semiconductor Science and Technology. 26. DOI: 10.1088/0268-1242/26/1/014037  0.675
2011 Arndt S, Laugel G, Levchenko S, Horn R, Baerns M, Scheffler M, Schlögl R, Schomäcker R. A critical assessment of Li/MgO-Based catalysts for the oxidative coupling of methane Catalysis Reviews - Science and Engineering. 53: 424-514. DOI: 10.1080/01614940.2011.613330  0.743
2010 Marom N, Tkatchenko A, Scheffler M, Kronik L. Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers. Journal of Chemical Theory and Computation. 6: 81-90. PMID 26614321 DOI: 10.1021/Ct900410J  0.592
2010 Piccinin S, Zafeiratos S, Stampfl C, Hansen TW, Hävecker M, Teschner D, Bukhtiyarov VI, Girgsdies F, Knop-Gericke A, Schlögl R, Scheffler M. Alloy catalyst in a reactive environment: the example of ag-cu particles for ethylene epoxidation. Physical Review Letters. 104: 035503. PMID 20366656 DOI: 10.1103/Physrevlett.104.035503  0.54
2010 Tkatchenko A, Romaner L, Hofmann OT, Zojer E, Ambrosch-Draxl C, Scheffler M. Van der waals interactions between organic adsorbates and at organic/inorganic interfaces Mrs Bulletin. 35: 435-442. DOI: 10.1557/Mrs2010.581  0.573
2010 Havu P, Blum V, Havu V, Rinke P, Scheffler M. Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.161418  0.64
2010 Jiang H, Gomez-Abal RI, Rinke P, Scheffler M. First-principles modeling of localized d states with the GW@LDA+U approach Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.045108  0.338
2010 Hammerschmidt T, Kratzer P, Scheffler M. Erratum: Analytic many-body potential forInAs∕GaAssurfaces and nanostructures: Formation energy of InAs quantum dots [Phys. Rev. B77, 235303 (2008)] Physical Review B. 81. DOI: 10.1103/Physrevb.81.159905  0.314
2010 Jiang H, Gomez-Abal RI, Rinke P, Scheffler M. Electronic band structure of zirconia and hafnia polymorphs from the GW perspective Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.085119  0.394
2010 Yan Q, Rinke P, Scheffler M, Van De Walle CG. Role of strain in polarization switching in semipolar InGaN/GaN quantum wells Applied Physics Letters. 97. DOI: 10.1063/1.3507289  0.637
2010 Piccinin S, Nguyen NL, Stampfl C, Scheffler M. First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles Journal of Materials Chemistry. 20: 10521-10527. DOI: 10.1039/C0Jm01916J  0.549
2010 Rossi M, Blum V, Kupser P, Von Helden G, Bierau F, Pagel K, Meijer G, Scheffler M. Secondary structure of Ac-Alan-LysH+ polyalanine peptides (n = 5,10,15) in vacuo: Helical or not? Journal of Physical Chemistry Letters. 1: 3465-3470. DOI: 10.1021/Jz101394U  0.624
2010 Mulakaluri N, Pentcheva R, Scheffler M. Coverage-dependent adsorption mode of water on Fe3O 4(001): Insights from first principles calculations Journal of Physical Chemistry C. 114: 11148-11156. DOI: 10.1021/Jp100344N  0.355
2010 Myrach P, Nilius N, Levchenko SV, Gonchar A, Risse T, Dinse KP, Boatner LA, Frandsen W, Horn R, Freund HJ, Schlögl R, Scheffler M. Temperature-Dependent Morphology, Magnetic and Optical Properties of Li-Doped MgO Chemcatchem. 2: 854-862. DOI: 10.1002/Cctc.201000083  0.773
2009 Mulakaluri N, Pentcheva R, Wieland M, Moritz W, Scheffler M. Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order. Physical Review Letters. 103: 176102. PMID 19905772 DOI: 10.1103/Physrevlett.103.176102  0.372
2009 Freysoldt C, Rinke P, Scheffler M. Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films. Physical Review Letters. 103: 056803. PMID 19792524 DOI: 10.1103/Physrevlett.103.056803  0.334
2009 Santra B, Michaelides A, Scheffler M. Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations. The Journal of Chemical Physics. 131: 124509. PMID 19791896 DOI: 10.1063/1.3236840  0.688
2009 Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Dispersion-corrected Møller-Plesset second-order perturbation theory. The Journal of Chemical Physics. 131: 094106. PMID 19739848 DOI: 10.1063/1.3213194  0.582
2009 Ireta J, Scheffler M. Density functional theory study of the conformational space of an infinitely long polypeptide chain. The Journal of Chemical Physics. 131: 085104. PMID 19725637 DOI: 10.1063/1.3207815  0.319
2009 Hülsen B, Scheffler M, Kratzer P. Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: a density-functional theory study. Physical Review Letters. 103: 046802. PMID 19659380 DOI: 10.1103/Physrevlett.103.046802  0.342
2009 Carlsson JM, Hanke F, Linic S, Scheffler M. Two-step mechanism for low-temperature oxidation of vacancies in graphene. Physical Review Letters. 102: 166104. PMID 19518729 DOI: 10.1103/Physrevlett.102.166104  0.561
2009 Carrasco J, Michaelides A, Scheffler M. Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics. 130: 184707. PMID 19449943 DOI: 10.1063/1.3125002  0.412
2009 Jiang H, Gomez-Abal RI, Rinke P, Scheffler M. Localized and itinerant states in lanthanide oxides united by GW @ LDA+U. Physical Review Letters. 102: 126403. PMID 19392301 DOI: 10.1103/Physrevlett.102.126403  0.335
2009 Tkatchenko A, Scheffler M. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters. 102: 073005. PMID 19257665 DOI: 10.1103/Physrevlett.102.073005  0.608
2009 Rinke P, Janotti A, Scheffler M, Van de Walle CG. Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial. Physical Review Letters. 102: 026402. PMID 19257298 DOI: 10.1103/Physrevlett.102.026402  0.742
2009 Carlsson JM, Hanke F, Linic S, Scheffler M. Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene Physical Review Letters. 102. DOI: 10.1103/PhysRevLett.102.166104  0.492
2009 Schnadt J, Knudsen J, Hu XL, Michaelides A, Vang RT, Reuter K, Li Z, Lægsgaard E, Scheffler M, Besenbacher F. Experimental and theoretical study of oxygen adsorption structures on Ag(111) Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.075424  0.664
2009 Ren X, Rinke P, Scheffler M. Exploring the random phase approximation: Application to CO adsorbed on Cu(111) Physical Review B. 80. DOI: 10.1103/Physrevb.80.045402  0.397
2009 Hülsen B, Scheffler M, Kratzer P. Thermodynamics of the Heusler alloyCo2−xMn1+xSi: A combined density functional theory and cluster expansion study Physical Review B. 79. DOI: 10.1103/Physrevb.79.094407  0.381
2009 Kratzer P, Chakrabarti A, Liu QKK, Scheffler M. Theory of shape evolution of InAs quantum dots on In0.5Ga0.5As/InP(001) substrate New Journal of Physics. 11: 073018. DOI: 10.1088/1367-2630/11/7/073018  0.336
2009 Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Publisher’s Note: “Dispersion-corrected Møller–Plesset second-order perturbation theory” [J. Chem. Phys. 131, 094106 (2009)] The Journal of Chemical Physics. 131: 129901. DOI: 10.1063/1.3240866  0.514
2009 Yan Q, Rinke P, Scheffler M, Van De Walle CG. Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN Applied Physics Letters. 95. DOI: 10.1063/1.3236533  0.672
2009 Richter M, Carmele A, Butscher S, Bücking N, Milde F, Kratzer P, Scheffler M, Knorr A. Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells Journal of Applied Physics. 105: 122409. DOI: 10.1063/1.3117236  0.314
2009 Piccinin S, Stampfl C, Scheffler M. Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study Surface Science. 603: 1467-1475. DOI: 10.1016/J.Susc.2008.10.050  0.584
2009 Meskine H, Matera S, Scheffler M, Reuter K, Metiu H. Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations Surface Science. 603: 1724-1730. DOI: 10.1016/J.Susc.2008.08.036  0.701
2009 Havu V, Blum V, Havu P, Scheffler M. Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions Journal of Computational Physics. 228: 8367-8379. DOI: 10.1016/J.Jcp.2009.08.008  0.608
2009 Blum V, Gehrke R, Hanke F, Havu P, Havu V, Ren X, Reuter K, Scheffler M. Ab initio molecular simulations with numeric atom-centered orbitals Computer Physics Communications. 180: 2175-2196. DOI: 10.1016/J.Cpc.2009.06.022  0.763
2008 Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M. 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. The Journal of Chemical Physics. 129: 194111. PMID 19026049 DOI: 10.1063/1.3012573  0.771
2008 Gómez-Abal R, Li X, Scheffler M, Ambrosch-Draxl C. Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors. Physical Review Letters. 101: 106404. PMID 18851234 DOI: 10.1103/Physrevlett.101.106404  0.388
2008 Singh AK, Janotti A, Scheffler M, Van de Walle CG. Sources of electrical conductivity in SnO2. Physical Review Letters. 101: 055502. PMID 18764405 DOI: 10.1103/Physrevlett.101.055502  0.714
2008 Hortamani M, Sandratskii L, Kratzer P, Mertig I, Scheffler M. Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study Physical Review B. 78. DOI: 10.1103/Physrevb.78.104402  0.318
2008 Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Scheffler M. Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.235428  0.324
2008 Hammerschmidt T, Kratzer P, Scheffler M. Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots Physical Review B. 77. DOI: 10.1103/Physrevb.77.235303  0.387
2008 Buecking N, Kratzer P, Scheffler M, Knorr A. Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface Physical Review B. 77. DOI: 10.1103/Physrevb.77.233305  0.395
2008 Rogal J, Reuter K, Scheffler M. CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study Physical Review B. 77. DOI: 10.1103/Physrevb.77.155410  0.661
2008 Behler J, Reuter K, Scheffler M. Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface Physical Review B. 77. DOI: 10.1103/Physrevb.77.115421  0.803
2008 Kitchin JR, Reuter K, Scheffler M. Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3 Pd(111) in oxygen atmospheres Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.075437  0.672
2008 Piccinin S, Stampfl C, Scheffler M. First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.075426  0.596
2008 Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Neugebauer J, Scheffler M. Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN Physical Review B. 77. DOI: 10.1103/Physrevb.77.075202  0.324
2008 Li B, Michaelides A, Scheffler M. How strong is the bond between water and salt? Surface Science. 602: L135-L138. DOI: 10.1016/J.Susc.2008.09.039  0.335
2008 Pentcheva R, Moritz W, Rundgren J, Frank S, Schrupp D, Scheffler M. A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(001) Surface Science. 602: 1299-1305. DOI: 10.1016/J.Susc.2008.01.006  0.433
2008 Rinke P, Qteish A, Neugebauer J, Scheffler M. Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations Physica Status Solidi (B). 245: 929-945. DOI: 10.1002/Pssb.200743380  0.416
2007 Santra B, Michaelides A, Scheffler M. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. The Journal of Chemical Physics. 127: 184104. PMID 18020627 DOI: 10.1063/1.2790009  0.715
2007 Freysoldt C, Rinke P, Scheffler M. Ultrathin oxides: bulk-oxide-like model surfaces or unique films? Physical Review Letters. 99: 086101. PMID 17930957 DOI: 10.1103/Physrevlett.99.086101  0.341
2007 Temel B, Meskine H, Reuter K, Scheffler M, Metiu H. Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics. 126: 204711. PMID 17552793 DOI: 10.1063/1.2741556  0.695
2007 Hu QM, Reuter K, Scheffler M. Towards an exact treatment of exchange and correlation in materials: application to the "CO adsorption puzzle" and other systems. Physical Review Letters. 98: 176103. PMID 17501508 DOI: 10.1103/Physrevlett.98.176103  0.672
2007 Wu H, Kratzer P, Scheffler M. Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si. Physical Review Letters. 98: 117202. PMID 17501085 DOI: 10.1103/Physrevlett.98.117202  0.318
2007 Rogal J, Reuter K, Scheffler M. First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). Physical Review Letters. 98: 046101. PMID 17358787 DOI: 10.1103/Physrevlett.98.046101  0.664
2007 Hu Q, Reuter K, Scheffler M. Erratum: Towards an exact treatment of exchange and correlation in materials: Application to the ``CO adsorption puzzle'' and other systems [Phys. Rev. Lett. 98, 176103 (2007)] Physical Review Letters. 99. DOI: 10.1103/Physrevlett.99.169903  0.62
2007 Hortamani M, Kratzer P, Scheffler M. Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation Physical Review B. 76. DOI: 10.1103/Physrevb.76.235426  0.324
2007 Li B, Michaelides A, Scheffler M. Density functional theory study of flat and stepped NaCl(001) Physical Review B. 76. DOI: 10.1103/Physrevb.76.075401  0.369
2007 Rogal J, Reuter K, Scheffler M. COoxidation atPd(100): A first-principles constrained thermodynamics study Physical Review B. 75. DOI: 10.1103/Physrevb.75.205433  0.673
2007 Krause MR, Stollenwerk AJ, Reed J, LaBella VP, Hortamani M, Kratzer P, Scheffler M. Electronic structure changes of Si (001) - (2×1) from subsurface Mn observed by STM Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.205326  0.348
2007 Behler J, Delley B, Reuter K, Scheffler M. Nonadiabatic potential-energy surfaces by constrained density-functional theory Physical Review B. 75. DOI: 10.1103/Physrevb.75.115409  0.826
2007 Reuter K, Scheffler M. Erratum: Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure [Phys. Rev. B65, 035406 (2001)] Physical Review B. 75. DOI: 10.1103/Physrevb.75.049901  0.669
2007 Scheffler M, Schneider W. Focus on Advances in Surface and Interface Science New Journal of Physics. 9. DOI: 10.1088/1367-2630/9/10/E07  0.301
2007 Kratzer P, Hashemifar SJ, Wu H, Hortamani M, Scheffler M. Transition-metal silicides as materials for magnet-semiconductor heterostructures Journal of Applied Physics. 101: 081725. DOI: 10.1063/1.2723182  0.364
2007 Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Godby RW, Scheffler M. Dielectric anisotropy in the GW space-time method Computer Physics Communications. 176: 1-13. DOI: 10.1016/J.Cpc.2006.07.018  0.312
2007 Buecking N, Scheffler M, Kratzer P, Knorr A. Theory of optical excitation and relaxation phenomena at semiconductor surfaces: linking density functional and density matrix theory Applied Physics A. 88: 505-518. DOI: 10.1007/S00339-007-4043-4  0.396
2007 Bonzel H, Yu D, Scheffler M. The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment Applied Physics A. 87: 391-397. DOI: 10.1007/S00339-007-3951-7  0.414
2006 Hedström M, Schindlmayr A, Schwarz G, Scheffler M. Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). Physical Review Letters. 97: 226401. PMID 17155819 DOI: 10.1103/Physrevlett.97.226401  0.392
2006 Li B, Michaelides A, Scheffler M. "Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfaces. Physical Review Letters. 97: 046802. PMID 16907605 DOI: 10.1103/Physrevlett.97.046802  0.404
2006 Schnadt J, Michaelides A, Knudsen J, Vang RT, Reuter K, Laegsgaard E, Scheffler M, Besenbacher F. Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters. 96: 146101. PMID 16712097 DOI: 10.1103/Physrevlett.96.146101  0.654
2006 Carlsson JM, Scheffler M. Structural, electronic, and chemical properties of nanoporous carbon. Physical Review Letters. 96: 046806. PMID 16486871 DOI: 10.1103/Physrevlett.96.046806  0.343
2006 Nørskov J, Scheffler M, Toulhoat H. Density Functional Theory in Surface Science and Heterogeneous Catalysis Mrs Bulletin. 31: 669-674. DOI: 10.1557/Mrs2006.175  0.403
2006 Behler J, Reuter K, Scheffler M. Behler, Reuter, and Scheffler Reply: Physical Review Letters. 96. DOI: 10.1103/Physrevlett.96.079802  0.742
2006 Chakrabarti A, Kratzer P, Scheffler M. Surface reconstructions and atomic ordering inInxGa1−xAs(001)films: A density-functional theory study Physical Review B. 74. DOI: 10.1103/Physrevb.74.245328  0.321
2006 Qteish A, Rinke P, Scheffler M, Neugebauer J. Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN Physical Review B. 74. DOI: 10.1103/Physrevb.74.245208  0.36
2006 Hortamani M, Wu H, Kratzer P, Scheffler M. Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory Physical Review B. 74. DOI: 10.1103/Physrevb.74.205305  0.378
2006 Yu D, Bonzel HP, Scheffler M. Orientation-dependent surface and step energies of Pb from first principles Physical Review B. 74. DOI: 10.1103/Physrevb.74.115408  0.334
2006 Lorenz S, Scheffler M, Gross A. Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface Physical Review B. 73. DOI: 10.1103/Physrevb.73.115431  0.392
2006 Reuter K, Scheffler M. First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation atRuO2(110) Physical Review B. 73. DOI: 10.1103/Physrevb.73.045433  0.686
2006 Kiejna A, Kresse G, Rogal J, De Sarkar A, Reuter K, Scheffler M. Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces Physical Review B. 73. DOI: 10.1103/Physrevb.73.035404  0.704
2006 Yu DK, Bonzel HP, Scheffler M. The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory New Journal of Physics. 8: 65-65. DOI: 10.1088/1367-2630/8/5/065  0.383
2006 Rinke P, Scheffler M, Qteish A, Winkelnkemper M, Bimberg D, Neugebauer J. Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory Applied Physics Letters. 89: 161919. DOI: 10.1063/1.2364469  0.367
2006 Da Silva JLF, Stampfl C, Scheffler M. Converged properties of clean metal surfaces by all-electron first-principles calculations Surface Science. 600: 703-715. DOI: 10.1016/J.Susc.2005.12.008  0.611
2005 Borg M, Stampfl C, Mikkelsen A, Gustafson J, Lundgren E, Scheffler M, Andersen JN. Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1923-8. PMID 16086344 DOI: 10.1002/Cphc.200400612  0.598
2005 Pentcheva R, Wendler F, Meyerheim HL, Moritz W, Jedrecy N, Scheffler M. Jahn-Teller Stabilization of a "Polar" Metal Oxide Surface: Fe3O4(001). Physical Review Letters. 94: 126101. PMID 15903940 DOI: 10.1103/Physrevlett.94.126101  0.374
2005 Hashemifar SJ, Kratzer P, Scheffler M. Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: a density functional theory study. Physical Review Letters. 94: 096402. PMID 15783982 DOI: 10.1103/Physrevlett.94.096402  0.427
2005 Behler J, Delley B, Lorenz S, Reuter K, Scheffler M. Dissociation of O2 at Al(111): the role of spin selection rules. Physical Review Letters. 94: 036104. PMID 15698287 DOI: 10.1103/Physrevlett.94.036104  0.787
2005 Michaelides A, Reuter K, Scheffler M. When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 23: 1487-1497. DOI: 10.1116/1.2049302  0.688
2005 Qteish A, Al-Sharif AI, Fuchs M, Scheffler M, Boeck S, Neugebauer J. Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study Physical Review B. 72. DOI: 10.1103/Physrevb.72.155317  0.348
2005 Fonin M, Pentcheva R, Dedkov YS, Sperlich M, Vyalikh DV, Scheffler M, Rüdiger U, Güntherodt G. Surface electronic structure of the Fe3O4(100): Evidence of a half-metal to metal transition Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.104436  0.303
2005 Da Silva JLF, Stampfl C, Scheffler M. Xe adsorption on metal surfaces: First-principles investigations Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.075424  0.597
2005 Todorova M, Reuter K, Scheffler M. Density-functional theory study of the initial oxygen incorporation in Pd(111) Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.195403  0.687
2005 Rinke P, Qteish A, Neugebauer J, Freysoldt C, Scheffler M. CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors New Journal of Physics. 7: 126-126. DOI: 10.1088/1367-2630/7/1/126  0.392
2005 Ratsch C, Fielicke A, Kirilyuk A, Behler J, Von Helden G, Meijer G, Scheffler M. Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra Journal of Chemical Physics. 122. DOI: 10.1063/1.1862621  0.743
2005 Qteish A, Al-Sharif A, Fuchs M, Scheffler M, Boeck S, Neugebauer J. Exact-exchange calculations of the electronic structure of AlN, GaN and InN Computer Physics Communications. 169: 28-31. DOI: 10.1016/J.Cpc.2005.03.008  0.351
2004 Penev E, Kratzer P, Scheffler M. Atomic structure of the GaAs(001)-c(4 x 4) surface: first-principles evidence for diversity of heterodimer motifs Physical Review Letters. 93: 146102. PMID 15524814 DOI: 10.1103/Physrevlett.93.146102  0.379
2004 Reuter K, Frenkel D, Scheffler M. The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters. 93: 116105. PMID 15447359 DOI: 10.1103/Physrevlett.93.116105  0.695
2004 Fielicke A, Kirilyuk A, Ratsch C, Behler J, Scheffler M, von Helden G, Meijer G. Structure determination of isolated metal clusters via far-infrared spectroscopy. Physical Review Letters. 93: 023401. PMID 15323913 DOI: 10.1103/Physrevlett.93.023401  0.718
2004 Duplock EJ, Scheffler M, Lindan PJ. Hallmark of perfect graphene. Physical Review Letters. 92: 225502. PMID 15245234 DOI: 10.1103/Physrevlett.92.225502  0.32
2004 Lundgren E, Gustafson J, Mikkelsen A, Andersen JN, Stierle A, Dosch H, Todorova M, Rogal J, Reuter K, Scheffler M. Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters. 92: 046101. PMID 14995387 DOI: 10.1103/Physrevlett.92.046101  0.662
2004 Sun Q, Reuter K, Scheffler M. Hydrogen adsorption onRuO2(110): Density-functional calculations Physical Review B. 70. DOI: 10.1103/Physrevb.70.235402  0.692
2004 Yu D, Scheffler M. First-principles study of low-index surfaces of lead Physical Review B. 70. DOI: 10.1103/Physrevb.70.155417  0.429
2004 Mi Lee S, Lee S, Scheffler M. Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8×2)ζsurface Physical Review B. 69. DOI: 10.1103/Physrevb.69.125317  0.36
2004 Penev E, Stojković S, Kratzer P, Scheffler M. Anisotropic diffusion of In adatoms on pseudomorphicInxGa1−xAsfilms: First-principles total energy calculations Physical Review B. 69. DOI: 10.1103/Physrevb.69.115335  0.306
2004 Rogal J, Reuter K, Scheffler M. Thermodynamic stability of PdO surfaces Physical Review B. 69. DOI: 10.1103/Physrevb.69.075421  0.694
2004 Todorova M, Reuter K, Scheffler M. Oxygen overlayers on Pd(111) studied by density functional theory Journal of Physical Chemistry B. 108: 14477-14483. DOI: 10.1021/Jp040088T  0.702
2004 Ireta J, Neugebauer J, Scheffler M. On the Accuracy of DFT for Describing Hydrogen Bonds:  Dependence on the Bond Directionality The Journal of Physical Chemistry A. 108: 5692-5698. DOI: 10.1021/Jp0377073  0.306
2004 Lorenz S, Groß A, Scheffler M. Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks Chemical Physics Letters. 395: 210-215. DOI: 10.1016/J.Cplett.2004.07.076  0.329
2004 Reuter K, Scheffler M. Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics Applied Physics A. 78: 793-798. DOI: 10.1007/S00339-003-2433-9  0.669
2003 Li WX, Stampfl C, Scheffler M. Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst. Physical Review Letters. 90: 256102. PMID 12857148 DOI: 10.1103/Physrevlett.90.256102  0.571
2003 Wang J, Fan CY, Sun Q, Reuter K, Jacobi K, Scheffler M, Ertl G. Surface coordination chemistry: dihydrogen versus hydride complexes on RuO2(110). Angewandte Chemie (International Ed. in English). 42: 2151-4. PMID 12761745 DOI: 10.1002/Anie.200250659  0.633
2003 Neugebauer J, Zywietz TK, Scheffler M, Northrup JE, Chen H, Feenstra RM. Adatom kinetics on and below the surface: the existence of a new diffusion channel. Physical Review Letters. 90: 056101. PMID 12633378 DOI: 10.1103/Physrevlett.90.056101  0.345
2003 Da Silva JL, Stampfl C, Scheffler M. Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations. Physical Review Letters. 90: 066104. PMID 12633306 DOI: 10.1103/Physrevlett.90.066104  0.589
2003 Pentcheva R, Fichthorn KA, Scheffler M, Bernhard T, Pfandzelter R, Winter H. Non-arrhenius behavior of the island density in metal heteroepitaxy: Co on Cu(001). Physical Review Letters. 90: 076101. PMID 12633249 DOI: 10.1103/Physrevlett.90.076101  0.318
2003 Reuter K, Scheffler M. First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regions. Physical Review Letters. 90: 046103. PMID 12570437 DOI: 10.1103/Physrevlett.90.046103  0.656
2003 Wang X, Smith JR, Scheffler M. Adhesion of Copper and Alumina from First Principles Journal of the American Ceramic Society. 86: 696-700. DOI: 10.1111/J.1151-2916.2003.Tb03359.X  0.309
2003 Santoprete R, Koiller B, Capaz RB, Kratzer P, Liu QKK, Scheffler M. Tight-binding study of the influence of the strain on the electronic properties of InAs 'GaAs quantum dots Physical Review B. 68. DOI: 10.1103/Physrevb.68.235311  0.312
2003 Li W, Stampfl C, Scheffler M. Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics Physical Review B. 68. DOI: 10.1103/Physrevb.68.165412  0.616
2003 Reuter K, Scheffler M. Composition and structure of theRuO2(110)surface in anO2and CO environment: Implications for the catalytic formation ofCO2 Physical Review B. 68. DOI: 10.1103/Physrevb.68.045407  0.691
2003 Fichthorn KA, Merrick ML, Scheffler M. Nanostructures at surfaces from substrate-mediated interactions Physical Review B. 68. DOI: 10.1103/Physrevb.68.041404  0.344
2003 Scharoch P, Neugebauer J, Scheffler M. Al(111)-(3×3)R30:On-top versus substitutional adsorption for Rb and K Physical Review B. 68. DOI: 10.1103/Physrevb.68.035403  0.394
2003 Sun Q, Reuter K, Scheffler M. Effect of a humid environment on the surface structure ofRuO2(110) Physical Review B. 67. DOI: 10.1103/Physrevb.67.205424  0.677
2003 Li W, Stampfl C, Scheffler M. Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation Physical Review B. 67. DOI: 10.1103/Physrevb.67.045408  0.6
2003 Kratzer P, Penev E, Scheffler M. Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations Applied Surface Science. 216: 436-446. DOI: 10.1016/S0169-4332(03)00392-1  0.364
2003 Todorova M, Lundgren E, Blum V, Mikkelsen A, Gray S, Gustafson J, Borg M, Rogal J, Reuter K, Andersen J, Scheffler M. The Pd()–R27°-O surface oxide revisited Surface Science. 541: 101-112. DOI: 10.1016/S0039-6028(03)00873-2  0.728
2003 Li WX, Stampfl C, Scheffler M. Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics Physical Review B - Condensed Matter and Materials Physics. 68: 1654121-16541215.  0.483
2003 Li WX, Stampfl C, Scheffler M. Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation Physical Review B - Condensed Matter and Materials Physics. 67: 454081-4540816.  0.536
2002 Todorova M, Li WX, Ganduglia-Pirovano MV, Stampfl C, Reuter K, Scheffler M. Role of subsurface oxygen in oxide formation at transition metal surfaces. Physical Review Letters. 89: 096103. PMID 12190418 DOI: 10.1103/Physrevlett.89.096103  0.746
2002 Kroes GJ, Gross A, Baerends EJ, Scheffler M, McCormack DA. Quantum theory of dissociative chemisorption on metal surfaces. Accounts of Chemical Research. 35: 193-200. PMID 11900523 DOI: 10.1021/Ar010104U  0.382
2002 Kratzer P, Scheffler M. Reaction-limited island nucleation in molecular beam epitaxy of compound semiconductors. Physical Review Letters. 88: 36102. PMID 11801074 DOI: 10.1103/Physrevlett.88.036102  0.372
2002 Wang X, Smith JR, Scheffler M. Effect of hydrogen onAl2O3/Cuinterfacial structure and adhesion Physical Review B. 66. DOI: 10.1103/Physrevb.66.073411  0.303
2002 Ganduglia-Pirovano MV, Reuter K, Scheffler M. Stability of subsurface oxygen at Rh(111) Physical Review B. 65. DOI: 10.1103/Physrevb.65.245426  0.677
2002 Fuchs M, Da Silva JLF, Stampfl C, Neugebauer J, Scheffler M. Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation Physical Review B - Condensed Matter and Materials Physics. 65: 2452121-24521213. DOI: 10.1103/Physrevb.65.245212  0.592
2002 Erwin SC, Lee S, Scheffler M. First-principles study of nucleation, growth, and interface structure of Fe/GaAs Physical Review B. 65. DOI: 10.1103/Physrevb.65.205422  0.573
2002 Reuter K, Ganduglia-Pirovano MV, Stampfl C, Scheffler M. Metastable precursors during the oxidation of the Ru(0001) surface Physical Review B - Condensed Matter and Materials Physics. 65: 1654031-16540310. DOI: 10.1103/Physrevb.65.165403  0.73
2002 Pentcheva R, Scheffler M. Initial adsorption of Co on Cu(001):  A first-principles investigation Physical Review B. 65. DOI: 10.1103/Physrevb.65.155418  0.331
2002 Stampfl C, Scheffler M. Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001) Physical Review B - Condensed Matter and Materials Physics. 65: 1554171-15541711. DOI: 10.1103/Physrevb.65.155417  0.582
2002 Li W, Stampfl C, Scheffler M. Oxygen adsorption on Ag(111): A density-functional theory investigation Physical Review B. 65. DOI: 10.1103/Physrevb.65.075407  0.61
2002 Stampfl C, Veronica Ganduglia-Pirovano M, Reuter K, Scheffler M. Catalysis and corrosion: The theoretical surface-science context Surface Science. 500: 368-394. DOI: 10.1016/S0039-6028(01)01551-5  0.762
2002 Reuter K, Stampfl C, Verónica Ganduglia-Pirovano M, Scheffler M. Atomistic description of oxide formation on metal surfaces: The example of ruthenium Chemical Physics Letters. 352: 311-317. DOI: 10.1016/S0009-2614(01)01472-5  0.733
2002 Kratzer P, Penev E, Scheffler M. First-principles studies of kinetics in epitaxial growth of III–V semiconductors Applied Physics A. 75: 79-88. DOI: 10.1007/S003390101057  0.367
2002 Fichthorn KA, Merrick ML, Scheffler M. A kinetic Monte Carlo investigation of island nucleation and growth in thin-film epitaxy in the presence of substrate-mediated interactions Applied Physics a: Materials Science and Processing. 75: 17-23. DOI: 10.1007/S003390101051  0.306
2002 Hedstr�m M, Schindlmayr A, Scheffler M. Quasiparticle Calculations for Point Defects on Semiconductor Surfaces Physica Status Solidi (B). 234: 346-353. DOI: 10.1002/1521-3951(200211)234:1<346::Aid-Pssb346>3.0.Co;2-J  0.409
2002 Li WX, Stampfl C, Scheffler M. Oxygen adsorption on Ag(111): A density-functional theory investigation Physical Review B - Condensed Matter and Materials Physics. 65: 0754071-07540719.  0.508
2001 Healy SB, Filippi C, Kratzer P, Penev E, Scheffler M. Role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study. Physical Review Letters. 87: 16105. PMID 11461481 DOI: 10.1103/Physrevlett.87.016105  0.384
2001 Márquez J, Kratzer P, Geelhaar L, Jacobi K, Scheffler M. Atomic Structure of the Stoichiometric GaAs(114) Surface Physical Review Letters. 86: 115-118. PMID 11136107 DOI: 10.1103/Physrevlett.86.115  0.391
2001 Kratzer P, Scheffler M. Surface knowledge: toward a predictive theory of materials Computing in Science and Engineering. 3: 16-25. DOI: 10.1109/5992.963424  0.392
2001 Reuter K, Scheffler M. Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure Physical Review B. 65. DOI: 10.1103/Physrevb.65.035406  0.628
2001 Tatarczyk K, Schindlmayr A, Scheffler M. Exchange-correlation kernels for excited states in solids Physical Review B. 63. DOI: 10.1103/Physrevb.63.235106  0.36
2001 Lizzit S, Baraldi A, Groso A, Reuter K, Ganduglia-Pirovano MV, Stampfl C, Scheffler M, Stichler M, Keller C, Wurth W, Menzel D. Surface core-level shifts of clean and oxygen-covered Ru(0001) Physical Review B - Condensed Matter and Materials Physics. 63: 2054191-20541914. DOI: 10.1103/Physrevb.63.205419  0.753
2001 Ganduglia-Pirovano MV, Scheffler M, Baraldi A, Lizzit S, Comelli G, Paolucci G, Rosei R. Oxygen-induced Rh3d5/2surface core-level shifts on Rh(111) Physical Review B. 63. DOI: 10.1103/Physrevb.63.205415  0.419
2001 Ebert P, Quadbeck P, Urban K, Henninger B, Horn K, Schwarz G, Neugebauer J, Scheffler M. Identification of surface anion antisite defects in (110) surfaces of III–V semiconductors Applied Physics Letters. 79: 2877-2879. DOI: 10.1063/1.1408906  0.361
2001 Feibelman PJ, Hammer B, Nørskov JK, Wagner F, Scheffler M, Stumpf R, Watwe R, Dumesic J. The CO/Pt(111) Puzzle† The Journal of Physical Chemistry B. 105: 4018-4025. DOI: 10.1021/Jp002302T  0.347
2001 Reuter K, Scheffler M. Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110) Surface Science. 490: 20-28. DOI: 10.1016/S0039-6028(01)01214-6  0.687
2000 Lee S, Moritz W, Scheffler M. GaAs(001) surface under conditions of low As pressure: evidence for a novel surface geometry Physical Review Letters. 85: 3890-3893. PMID 11041953 DOI: 10.1103/Physrevlett.85.3890  0.432
2000 Ebert P, Urban K, Aballe L, Chen CH, Horn K, Schwarz G, Neugebauer J, Scheffler M. Symmetric versus nonsymmetric structure of the phosphorus vacancy on InP(110). Physical Review Letters. 84: 5816-9. PMID 10991062 DOI: 10.1103/Physrevlett.84.5816  0.365
2000 Fichthorn KA, Scheffler M. Island nucleation in thin-film epitaxy: A first-principles investigation Physical Review Letters. 84: 5371-4. PMID 10990946 DOI: 10.1103/Physrevlett.84.5371  0.348
2000 Wang L, Kratzer P, Scheffler M. Energetics of InAs Thin Films and Islands on the GaAs(001) Substrate Japanese Journal of Applied Physics. 39: 4298-4301. DOI: 10.1143/Jjap.39.4298  0.35
2000 Wang LG, Kratzer P, Moll N, Scheffler M. Size, shape, and stability of InAs quantum dots on the GaAs(001) substrate Physical Review B. 62: 1897-1904. DOI: 10.1103/Physrevb.62.1897  0.574
2000 Groß A, Scheffler M. Dynamics of hydrogen dissociation at the sulfur-covered Pd(100) surface Physical Review B. 61: 8425-8432. DOI: 10.1103/Physrevb.61.8425  0.387
2000 Pentcheva R, Scheffler M. Stable and metastable structures of Co on Cu(001): An ab initio study Physical Review B. 61: 2211-2220. DOI: 10.1103/Physrevb.61.2211  0.333
2000 Scheffler M, Stampfl C. Chapter 5 Theory of adsorption on metal substrates Handbook of Surface Science. 2: 285-356. DOI: 10.1016/S1573-4331(00)80009-8  0.474
2000 Neugebauer J, Zywietz TK, Scheffler M, Northrup J. Theory of surfaces and interfaces of group III-nitrides Applied Surface Science. 159: 355-359. DOI: 10.1016/S0169-4332(00)00154-9  0.368
2000 Petersen M, Wagner F, Hufnagel L, Scheffler M, Blaha P, Schwarz K. Improving the efficiency of FP-LAPW calculations Computer Physics Communications. 126: 294-309. DOI: 10.1016/S0010-4655(99)00495-6  0.318
1999 Bonn M, Funk S, Hess C, Denzler DN, Stampfl C, Scheffler M, Wolf M, Ertl G. Phonon- versus electron-mediated desorption and oxidation of CO on Ru(0001) Science (New York, N.Y.). 285: 1042-5. PMID 10446045 DOI: 10.1126/Science.285.5430.1042  0.54
1999 Stampfl C, Kreuzer HJ, Payne SH, Pfnür H, Scheffler M. First-principles theory of surface thermodynamics and kinetics Physical Review Letters. 83: 2993-2996. DOI: 10.1103/Physrevlett.83.2993  0.602
1999 LaBella VP, Yang H, Bullock DW, Thibado PM, Kratzer P, Scheffler M. Atomic structure of the GaAs(001)-(2 × 4) surface resolved using scanning tunneling microscopy and first-principles theory Physical Review Letters. 83: 2989-2992. DOI: 10.1103/Physrevlett.83.2989  0.359
1999 Morgan CG, Kratzer P, Scheffler M. Arsenic Dimer Dynamics during MBE Growth: Theoretical Evidence for a Novel Chemisorption State ofAs2Molecules on GaAs Surfaces Physical Review Letters. 82: 4886-4889. DOI: 10.1103/Physrevlett.82.4886  0.373
1999 Gonze X, Scheffler M. Exchange and Correlation Kernels at the Resonance Frequency: Implications for Excitation Energies in Density-Functional Theory Physical Review Letters. 82: 4416-4419. DOI: 10.1103/Physrevlett.82.4416  0.347
1999 Wang LG, Kratzer P, Scheffler M, Moll N. Formation and Stability of Self-Assembled Coherent Islands in Highly Mismatched Heteroepitaxy Physical Review Letters. 82: 4042-4045. DOI: 10.1103/Physrevlett.82.4042  0.555
1999 Gross A, Scheffler M, Mehl MJ, Papaconstantopoulos DA. Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces Physical Review Letters. 82: 1209-1212. DOI: 10.1103/Physrevlett.82.1209  0.381
1999 Liu QKK, Moll N, Scheffler M, Pehlke E. Equilibrium shapes and energies of coherent strained InP islands Physical Review B. 60: 17008-17015. DOI: 10.1103/Physrevb.60.17008  0.626
1999 Nouvertné F, May U, Bamming M, Rampe A, Korte U, Güntherodt G, Pentcheva R, Scheffler M. Atomic exchange processes and bimodal initial growth of Co/Cu(001) Physical Review B. 60: 14382-14386. DOI: 10.1103/Physrevb.60.14382  0.312
1999 Xie J, de Gironcoli S, Baroni S, Scheffler M. Temperature-dependent surface relaxations of Ag(111) Physical Review B. 59: 970-974. DOI: 10.1103/Physrevb.59.970  0.374
1999 Xie J, de Gironcoli S, Baroni S, Scheffler M. First-principles calculation of the thermal properties of silver Physical Review B. 59: 965-969. DOI: 10.1103/Physrevb.59.965  0.352
1999 Ganduglia-Pirovano MV, Scheffler M. Structural and electronic properties of chemisorbed oxygen on Rh(111) Physical Review B. 59: 15533-15543. DOI: 10.1103/Physrevb.59.15533  0.397
1999 Kratzer P, Morgan CG, Scheffler M. Model for nucleation in GaAs homoepitaxy derived from first principles Physical Review B. 59: 15246-15252. DOI: 10.1103/Physrevb.59.15246  0.4
1999 Eichler A, Hafner J, Groß A, Scheffler M. Trends in the chemical reactivity of surfaces studied byab initioquantum-dynamics calculations Physical Review B. 59: 13297-13300. DOI: 10.1103/Physrevb.59.13297  0.408
1999 Penev E, Kratzer P, Scheffler M. Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001) Journal of Chemical Physics. 110: 3986-3994. DOI: 10.1063/1.478279  0.356
1999 Platen J, Kley A, Setzer C, Jacobi K, Ruggerone P, Scheffler M. The importance of high-index surfaces for the morphology of GaAs quantum dots Journal of Applied Physics. 85: 3597-3601. DOI: 10.1063/1.369720  0.392
1999 Zywietz TK, Neugebauer J, Scheffler M. The adsorption of oxygen at GaN surfaces Applied Physics Letters. 74: 1695-1697. DOI: 10.1063/1.123658  0.356
1999 Harrison NM, Wang X, Muscat J, Scheffler M. The influence of soft vibrational modes on our understanding of oxide surface structure Faraday Discussions. 114: 305-312. DOI: 10.1039/A906386B  0.394
1999 Jacobi K, Platen J, Setzer C, Maárquez J, Geelhaar L, Meyne C, Richter W, Kley A, Ruggerone P, Scheffler M. Morphology, surface core-level shifts and surface energy of the faceted GaAs(112)A and (1̄1̄2̄)B surfaces Surface Science. 439: 59-72. DOI: 10.1016/S0039-6028(99)00713-X  0.385
1999 Stampfl C, Scheffler M. Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces Surface Science. 433: 119-126. DOI: 10.1016/S0039-6028(99)00531-2  0.59
1999 Kim H, Ahn J, Chung J, Yu B, Scheffler M. Alkali metal (Li, K) induced reconstructions of the W(001) surface Surface Science. 430: L515-L520. DOI: 10.1016/S0039-6028(99)00204-6  0.39
1999 Geelhaar L, Márquez J, Jacobi K, Kley A, Ruggerone P, Scheffler M. A scanning tunneling microscopy study of the GaAs(112) surfaces Microelectronics Journal. 30: 393-396. DOI: 10.1016/S0026-2692(98)00141-4  0.366
1999 Fuchs M, Scheffler M. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Computer Physics Communications. 119: 67-98. DOI: 10.1016/S0010-4655(98)00201-X  0.405
1999 Eichler A, Hafner J, Groß A, Scheffler M. Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations Chemical Physics Letters. 311: 1-7. DOI: 10.1016/S0009-2614(99)00843-X  0.387
1999 Stampfl C, Kreuzer HJ, Payne SH, Scheffler M. Challenges in predictive calculations of processes at surfaces: Surface thermodynamics and catalytic reactions Applied Physics a: Materials Science and Processing. 69: 471-480. DOI: 10.1007/S003390051441  0.578
1998 Zywietz T, Neugebauer J, Scheffler M, Northrup J, Van de Walle CG. Surface Structures, Surfactants and Diffusion at Cubic and Wurtzite GaN Mrs Internet Journal of Nitride Semiconductor Research. 3. DOI: 10.1557/S1092578300000983  0.375
1998 Kratzer P, Pehlke E, Scheffler M, Raschke MB, Höfer U. Highly site-specific H_2 adsorption on vicinal Si(001) surfaces Physical Review Letters. 81: 5596-5599. DOI: 10.1103/Physrevlett.81.5596  0.352
1998 Wang X, Weiss W, Shaikhutdinov SK, Ritter M, Petersen M, Wagner F, Schlögl R, Scheffler M. The hematite (Alpha-Fe_2O_3)(0001) surface: Evidence for domains of distinct chemistry Physical Review Letters. 81: 1038-1041. DOI: 10.1103/Physrevlett.81.1038  0.343
1998 Neugebauer J, Zywietz T, Scheffler M, Northrup JE, Van de Walle CG. Clean and As-Covered Zinc-Blende GaN (001) Surfaces: Novel Surface Structures and Surfactant Behavior Physical Review Letters. 80: 3097-3100. DOI: 10.1103/Physrevlett.80.3097  0.381
1998 Pohl K, Cho J, Terakura K, Scheffler M, Plummer EW. Anomalously Large Thermal Expansion At The (0001) Surface Of Beryllium Without Observable Interlayer Anharmonicity Physical Review Letters. 80: 2853-2856. DOI: 10.1103/Physrevlett.80.2853  0.381
1998 Moll N, Scheffler M, Pehlke E. Influence of surface stress on the equilibrium shape of strained quantum dots Physical Review B. 58: 4566-4571. DOI: 10.1103/Physrevb.58.4566  0.601
1998 Schwarz G, Kley A, Neugebauer J, Scheffler M. Electronic and structural properties of vacancies on and below the GaP(110) surface Physical Review B. 58: 1392-1400. DOI: 10.1103/Physrevb.58.1392  0.421
1998 Ratsch C, Scheffler M. Density-functional theory calculations of hopping rates of surface diffusion Physical Review B. 58: 13163-13166. DOI: 10.1103/Physrevb.58.13163  0.367
1998 Xie J, Scheffler M. Structure and dynamics of Rh surfaces Physical Review B. 57: 4768-4775. DOI: 10.1103/Physrevb.57.4768  0.428
1998 Gross A, Scheffler M. Ab initioquantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100) Physical Review B. 57: 2493-2506. DOI: 10.1103/Physrevb.57.2493  0.383
1998 Fuchs M, Bockstedte M, Pehlke E, Scheffler M. Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange correlation Physical Review B. 57: 2134-2145. DOI: 10.1103/Physrevb.57.2134  0.37
1998 Wagner F, Laloyaux T, Scheffler M. Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected Physical Review B. 57: 2102-2107. DOI: 10.1103/Physrevb.57.2102  0.354
1998 Boisvert G, Lewis LJ, Scheffler M. Island morphology and adatom self-diffusion on Pt(111) Physical Review B. 57: 1881-1889. DOI: 10.1103/Physrevb.57.1881  0.369
1998 Wei CM, Groß A, Scheffler M. Ab initiocalculation of the potential energy surface for the dissociation ofH2on the sulfur-covered Pd(100) surface Physical Review B. 57: 15572-15584. DOI: 10.1103/Physrevb.57.15572  0.352
1998 Schwegmann S, Seitsonen AP, De Renzi V, Dietrich H, Bludau H, Gierer M, Over H, Jacobi K, Scheffler M, Ertl G. Oxygen adsorption on the Ru(101¯0) surface: Anomalous coverage dependence Physical Review B. 57: 15487-15495. DOI: 10.1103/Physrevb.57.15487  0.339
1998 Stampfl C, Kambe K, Fasel R, Aebi P, Scheffler M. Theoretical analysis of the electronic structure of the stable and metastable c (2 × 2) phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra Physical Review B - Condensed Matter and Materials Physics. 57: 15251-15260. DOI: 10.1103/Physrevb.57.15251  0.599
1998 Zywietz TK, Neugebauer J, Scheffler M. Adatom diffusion at GaN (0001) and (0001̄) surfaces Applied Physics Letters. 73: 487-489. DOI: 10.1063/1.121909  0.304
1998 Kratzer P, Morgan CG, Scheffler M. Density-functional theory studies on microscopic processes of gaas growth Progress in Surface Science. 59: 135-147. DOI: 10.1016/S0079-6816(98)00041-0  0.374
1998 Gross A, Wei C, Scheffler M. Poisoning of hydrogen dissociation at Pd (100) by adsorbed sulfur studied by ab-initio quantum dynamics and ab-initio molecular dynamics Surface Science. 416: L1095-L1100. DOI: 10.1016/S0039-6028(98)00649-9  0.341
1998 Stampfl C, Scheffler M. Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory Israel Journal of Chemistry. 38: 409-414. DOI: 10.1002/Ijch.199800047  0.617
1997 Narasimhan S, Scheffler M. A Model for the Thermal Expansion of Ag(111) and other Metal Surfaces Zeitschrift FüR Physikalische Chemie. 202: 253-262. DOI: 10.1524/Zpch.1997.202.Part_1_2.253  0.604
1997 Stampfl C, Scheffler M. Mechanism of efficient carbon monoxide oxidation at Ru(0001) Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 15: 1635-1641. DOI: 10.1116/1.580645  0.592
1997 Gross A, Scheffler M. Role of zero-point effects in catalytic reactions involving hydrogen Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 15: 1624-1629. DOI: 10.1116/1.580643  0.325
1997 Gross A, Bockstedte M, Scheffler M. Ab InitioMolecular Dynamics Study of the Desorption ofD2from Si(100) Physical Review Letters. 79: 701-704. DOI: 10.1103/Physrevlett.79.701  0.35
1997 Kley A, Ruggerone P, Scheffler M. Novel Diffusion Mechanism on the GaAs(001) Surface: The Role of Adatom-Dimer Interaction Physical Review Letters. 79: 5278-5281. DOI: 10.1103/Physrevlett.79.5278  0.318
1997 Tománek D, Wilke S, Scheffler M. Hydrogen-Induced Polymorphism of the Pd(110) Surface Physical Review Letters. 79: 1329-1332. DOI: 10.1103/Physrevlett.79.1329  0.328
1997 Alippi P, Marcus PM, Scheffler M. Strained tetragonal states and bain paths in metals Physical Review Letters. 78: 3892-3895. DOI: 10.1103/Physrevlett.78.3892  0.316
1997 Ganduglia-Pirovano MV, Kudrnovský J, Scheffler M. Adlayer core-level shifts of random metal overlayers on transition-metal substrates Physical Review Letters. 78: 1807-1810. DOI: 10.1103/Physrevlett.78.1807  0.366
1997 Stampfl C, Scheffler M. Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O_2 -> CO_2 Physical Review Letters. 78: 1500-1503. DOI: 10.1103/Physrevlett.78.1500  0.564
1997 Cho J, Scheffler M. Surface Relaxation and Ferromagnetism of Rh(001) Physical Review Letters. 78: 1299-1302. DOI: 10.1103/Physrevlett.78.1299  0.427
1997 Kohler B, Ruggerone P, Scheffler M. Ab initiostudy of the anomalies in the He-atom-scattering spectra of H/Mo(110) and H/W(110) Physical Review B. 56: 13503-13518. DOI: 10.1103/Physrevb.56.13503  0.37
1997 Yu BD, Scheffler M. Ab initio study of step formation and self-diffusion on Ag(100) Physical Review B. 55: 13916-13924. DOI: 10.1103/Physrevb.55.13916  0.382
1997 Ruggerone P, Ratsch C, Scheffler M. Chapter 13 Density-functional theory of epitaxial growth of metals Chemical Physics of Solid Surfaces. 8: 490-544. DOI: 10.1016/S1571-0785(97)80016-8  0.387
1997 RUGGERONE P, KLEY A, SCHEFFLER M. MICROSCOPIC ASPECTS OF HOMOEPITAXIAL GROWTH Progress in Surface Science. 54: 331-340. DOI: 10.1016/S0079-6816(97)00012-9  0.318
1997 Arnold M, Hupfauer G, Bayer P, Hammer L, Heinz K, Kohler B, Scheffler M. Hydrogen on W(110): an adsorption structure revisited Surface Science. 382: 288-299. DOI: 10.1016/S0039-6028(97)00169-6  0.396
1997 Stampfl C, Scheffler M. Study of CO oxidation over Ru(0001) at high gas pressures Surface Science. 377: 808-812. DOI: 10.1016/S0039-6028(96)01509-9  0.586
1997 Bockstedte M, Kley A, Neugebauer J, Scheffler M. Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics Computer Physics Communications. 107: 187-222. DOI: 10.1016/S0010-4655(97)00117-3  0.397
1997 Pehlke E, Moll N, Kley A, Scheffler M. Shape and stability of quantum dots Applied Physics a: Materials Science & Processing. 65: 525-534. DOI: 10.1007/S003390050619  0.599
1997 Stampfl C, Scheffler M. Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2O2 → CO2 Physical Review Letters. 78: 1500-1503.  0.449
1996 Wilke S, Cohen MH, Scheffler M. Local Isoelectronic Reactivity of Solid Surfaces. Physical Review Letters. 77: 1560-1563. PMID 10063109 DOI: 10.1103/Physrevlett.77.1560  0.426
1996 Yu BD, Scheffler M. Anisotropy of Growth of the Close-Packed Surfaces of Silver. Physical Review Letters. 77: 1095-1098. PMID 10062989 DOI: 10.1103/Physrevlett.77.1095  0.352
1996 Stampfl C, Schwegmann S, Over H, Scheffler M, Ertl G. Structure and Stability of a High-Coverage (1 x 1) Oxygen Phase on Ru(0001). Physical Review Letters. 77: 3371-3374. PMID 10062203 DOI: 10.1103/Physrevlett.77.3371  0.578
1996 Petersen M, Wilke S, Ruggerone P, Kohler B, Scheffler M. Scattering of rare-gas atoms at a metal surface: Evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density Physical Review Letters. 76: 995-998. PMID 10061604 DOI: 10.1103/Physrevlett.76.995  0.371
1996 Wilke S, Scheffler M. Mechanism of poisoning the catalytic activity of Pd(100) by a sulfur adlayer. Physical Review Letters. 76: 3380-3383. PMID 10060952 DOI: 10.1103/Physrevlett.76.3380  0.32
1996 Stampfl C, Scheffler M. Theoretical study of O adlayers on Ru(0001). Physical Review. B, Condensed Matter. 54: 2868-2872. PMID 9986142 DOI: 10.1103/Physrevb.54.2868  0.583
1996 Moll N, Kley A, Pehlke E, Scheffler M. GaAs equilibrium crystal shape from first principles. Physical Review. B, Condensed Matter. 54: 8844-8855. PMID 9984566 DOI: 10.1103/Physrevb.54.8844  0.638
1996 Stumpf R, Scheffler M. Ab Initio Calculations Of Energies And Self-Diffusion On Flat And Stepped Surfaces Of Al And Their Implications On Crystal Growth Physical Review B. 53: 4958-4973. PMID 9984058 DOI: 10.1103/Physrevb.53.4958  0.326
1996 Hennig D, Ganduglia-Pirovano MV, Scheffler M. Adlayer core-level shifts of admetal monolayers on transition-metal substrates and their relation to the surface chemical reactivity Physical Review B. 53: 10344-10347. PMID 9982604 DOI: 10.1103/Physrevb.53.10344  0.407
1996 Kohler B, Ruggerone P, Scheffler M, Tosatti E. Enhanced Electron-Phonon Coupling at the Mo and W(110) Surfaces Induced by Adsorbed Hydrogen Zeitschrift FüR Physikalische Chemie. 197: 193-202. DOI: 10.1524/Zpch.1996.197.Part_1_2.193  0.326
1996 Gross A, Scheffler M. Steering and ro-vibrational effects on dissociative adsorption and associative desorption of H2Pd(100) Progress in Surface Science. 53: 187-196. DOI: 10.1016/S0079-6816(96)00016-0  0.368
1996 Kohler B, Ruggerone P, Scheffler M. Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces Surface Science. 368: 213-221. DOI: 10.1016/S0039-6028(96)01054-0  0.389
1996 Gross A, Scheffler M. Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction Chemical Physics Letters. 263: 567-573. DOI: 10.1016/S0009-2614(96)01221-3  0.374
1996 Gross A, Wilke S, Scheffler M. Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): no need for a molecular precursor adsorption state Surface Science. 614-618. DOI: 10.1016/0039-6028(96)00232-4  0.321
1996 Gross A, Scheffler M. Influence of molecular vibrations on dissociative adsorption Chemical Physics Letters. 256: 417-423. DOI: 10.1016/0009-2614(96)00489-7  0.311
1995 Pankratov O, Scheffler M. Localized excitons and breaking of chemical bonds at III-V (110) surfaces. Physical Review Letters. 75: 701-704. PMID 10060092 DOI: 10.1103/Physrevlett.75.701  0.389
1995 Burchhardt J, Nielsen MM, Adams DL, Lundgren E, Andersen JN, Stampfl C, Scheffler M, Schmalz A, Aminpirooz S, Haase J. Formation and structural analysis of a surface alloy: Al(111)-(2 x 2)-Na. Physical Review Letters. 74: 1617-1620. PMID 10059074 DOI: 10.1103/Physrevlett.74.1617  0.527
1995 Kohler B, Ruggerone P, Wilke S, Scheffler M. Frustrated H-induced instability of Mo(110). Physical Review Letters. 74: 1387-1390. PMID 10059007 DOI: 10.1103/Physrevlett.74.1387  0.391
1995 Pehlke E, Scheffler M. Theory of adsorption and desorption of H_2/Si(001) Physical Review Letters. 74: 952-955. PMID 10058890 DOI: 10.1103/Physrevlett.74.952  0.359
1995 Furthmüller J, Kresse G, Hafner J, Stumpf R, Scheffler M. Site-selective adsorption of C atoms on Al(111) surfaces Physical Review Letters. 74: 5084-5087. PMID 10058679 DOI: 10.1103/Physrevlett.74.5084  0.31
1995 Hammer B, Scheffler M. Local Chemical Reactivity of a Metal Alloy Surface. Physical Review Letters. 74: 3487-3490. PMID 10058213 DOI: 10.1103/Physrevlett.74.3487  0.34
1995 Moll N, Bockstedte M, Fuchs M, Pehlke E, Scheffler M. Application of generalized gradient approximations: The diamond- beta -tin phase transition in Si and Ge. Physical Review. B, Condensed Matter. 52: 2550-2556. PMID 9981322 DOI: 10.1103/Physrevb.52.2550  0.543
1995 STAMPFL C, SCHEFFLER M. THEORY OF ALKALI-METAL ADSORPTION ON CLOSE-PACKED METAL SURFACES Surface Review and Letters. 2: 317-343. DOI: 10.1142/S0218625X95000339  0.596
1995 METHFESSEL M, HENNIG D, SCHEFFLER M. ENHANCED SCREENING OF CORE HOLES AT TRANSITION-METAL SURFACES Surface Review and Letters. 2: 197-201. DOI: 10.1142/S0218625X95000224  0.351
1995 Finnis MW, Kaschner R, Kruse C, Furthmuller J, Scheffler M. The interaction of a point charge with a metal surface: theory and calculations for (111), (100) and (110) aluminium surfaces Journal of Physics: Condensed Matter. 7: 2001-2019. DOI: 10.1088/0953-8984/7/10/009  0.335
1995 Hanbicki AT, Baddorf AP, Plummer EW, Hammer B, Scheffler M. The interaction of hydrogen with the (110) surface of NiAl Surface Science. 811-817. DOI: 10.1016/0039-6028(95)00376-2  0.363
1995 Wilke S, Scheffler M. Poisoning of Pd(100) for the dissociation of H2: a theoretical study of co-adsorption of hydrogen and sulphur Surface Science. 329: L605-L610. DOI: 10.1016/0039-6028(95)00355-X  0.305
1995 Berndt W, Weick D, Stampfl C, Bradshaw AM, Scheffler M. Structural analysis of the two c(2 × 2) phases of Na adsorbed on Al(100) Surface Science. 330: 182-192. DOI: 10.1016/0039-6028(95)00229-4  0.573
1995 Wenzien B, Bormet J, Scheffler M. Green function for crystal surfaces I Computer Physics Communications. 88: 230-248. DOI: 10.1016/0010-4655(94)00127-N  0.355
1995 Fiorentini V, Oppo S, Scheffler M. Towards an understanding of surfactant action in the epitaxial growth of metals: The case of Sb on Ag (111) Applied Physics a Materials Science & Processing. 60: 399-402. DOI: 10.1007/Bf01538341  0.312
1994 Gross A, Hammer B, Scheffler M, Brenig W. High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111). Physical Review Letters. 73: 3121-3124. PMID 10057293 DOI: 10.1103/Physrevlett.73.3121  0.354
1994 Stampfl C, Scheffler M, Over H, Burchhardt J, Nielsen M, Adams DL, Moritz W. LEED structural analysis of Al(111)-K-( sqrt 3 x sqrt 3 )R30 degrees: Identification of stable and metastable adsorption sites. Physical Review. B, Condensed Matter. 49: 4959-4972. PMID 10011430 DOI: 10.1103/Physrevb.49.4959  0.546
1994 Bormet J, Neugebauer J, Scheffler M. Chemical trends and bonding mechanisms for isolated adsorbates on Al(111) Physical Review B. 49: 17242-17252. PMID 10010903 DOI: 10.1103/Physrevb.49.17242  0.394
1994 Andersen JN, Hennig D, Lundgren E, Methfessel M, Nyholm R, Scheffler M. Surface core-level shifts of some 4d-metal single-crystal surfaces: Experiments and ab initio calculations. Physical Review. B, Condensed Matter. 50: 17525-17533. PMID 9976159 DOI: 10.1103/Physrevb.50.17525  0.361
1994 STAMPFL C, NEUGEBAUER J, SCHEFFLER M. THEORETICAL EVIDENCE FOR UNUSUAL BONDING GEOMETRY AND PHASE TRANSITIONS OF Na ON Al(001) Surface Review and Letters. 1: 213-219. DOI: 10.1142/S0218625X94000217  0.599
1994 Stampfl C, Scheffler M, Over H, Burchhardt J, Nielsen M, Adams DL, Moritz W. LEED structural analysis of Al(111)-K-(3 × 3) R30°: Identification of stable and metastable adsorption sites Physical Review B. 49: 4959-4972. DOI: 10.1103/PhysRevB.49.4959  0.459
1994 Kraft T, Marcus PM, Scheffler M. Atomic and magnetic structure of fcc Fe/Cu(100) Physical Review B. 49: 11511-11514. DOI: 10.1103/Physrevb.49.11511  0.321
1994 NEUGEBAUER J, SCHEFFLER M. Alkali-metal adsorbates on Aluminum (111): The interplay and competition of adsorbates-substrate and adsorbate-adsorbate interactions Progress in Surface Science. 46: 295-304. DOI: 10.1016/0079-6816(94)90087-6  0.374
1994 Pankratov O, Scheffler M. Surface polarons and bipolarons at GaAs(110) with adsorbed alkali metals Surface Science. 1001-1006. DOI: 10.1016/0039-6028(94)91531-8  0.401
1994 Hennig D, Methfessel M, Scheffler M. Ab initio calculation of surface core-level shifts for transition metal surfaces Surface Science. 933-935. DOI: 10.1016/0039-6028(94)91518-0  0.385
1994 Stampfl C, Scheffler M. Theoretical identification of a (2 × 2) composite double layer ordered surface alloy of Na on Al(111) Surface Science. 319: L23-L28. DOI: 10.1016/0039-6028(94)90563-0  0.582
1994 Stumpf R, Scheffler M. Mechanisms of self-diffusion on flat and stepped Al surfaces Surface Science. 501-506. DOI: 10.1016/0039-6028(94)90444-8  0.331
1994 Wilke S, Hennig D, Löber R, Methfessel M, Scheffler M. Ab initio study of hydrogen adsorption on Pd(100) Surface Science. 76-81. DOI: 10.1016/0039-6028(94)90373-5  0.372
1994 Stampfl C, Neugebauer J, Scheffler M. Alkali-metal adsorption on Al(111) and Al(100) Surface Science. 307: 8-15. DOI: 10.1016/0039-6028(94)90362-X  0.581
1994 Bormet J, Wenzien B, Scheffler M. A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal Computer Physics Communications. 79: 124-142. DOI: 10.1016/0010-4655(94)90235-6  0.439
1994 Stumpf R, Scheffler M. Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory Computer Physics Communications. 79: 447-465. DOI: 10.1016/0010-4655(94)90187-2  0.378
1993 Fiorentini V, Methfessel M, Scheffler M. Reconstruction mechanism of fcc transition metal (001) surfaces. Physical Review Letters. 71: 1051-1054. PMID 10055436 DOI: 10.1103/Physrevlett.71.1051  0.347
1993 Neugebauer J, Scheffler M. Mechanisms of island formation of alkali-metal adsorbates on Al(111). Physical Review Letters. 71: 577-580. PMID 10055311 DOI: 10.1103/Physrevlett.71.577  0.425
1993 Pankratov O, Scheffler M. Bound bipolaron at the surface : the negative-U behavior of Gaas(110) with adsorbed alkali metals Physical Review Letters. 71: 2797-2800. PMID 10054778 DOI: 10.1103/Physrevlett.71.2797  0.38
1993 Pehlke E, Scheffler M. Evidence for site-sensitive screening of core holes at the Si and Ge(001) surface Physical Review Letters. 71: 2338-2341. PMID 10054648 DOI: 10.1103/Physrevlett.71.2338  0.392
1993 Pankratov O, Scheffler M. Hubbard correlations and charge transfer at the GaAs(110) surface with alkali adsorbates. Physical Review Letters. 70: 351-354. PMID 10054090 DOI: 10.1103/Physrevlett.70.351  0.389
1993 Aristov VY, Bertolo M, Jacobi K, Máca F, Scheffler M. Experimental and theoretical investigation of the electronic structure of silver deposited onto InSb(110) at 10 K. Physical Review B. 48: 5555-5566. PMID 10009072 DOI: 10.1103/Physrevb.48.5555  0.321
1993 Polatoglou HM, Methfessel M, Scheffler M. Vacancy-formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh. Physical Review B. 48: 1877-1883. PMID 10008554 DOI: 10.1103/Physrevb.48.1877  0.418
1993 Ziegler C, Scherz U, Scheffler M. Pressure dependence of deep levels of the As antisite, the Ga-vacancy-As-interstitial pair, and of the stable and metastable states of EL2. Physical Review B. 47: 16624-16627. PMID 10006107 DOI: 10.1103/Physrevb.47.16624  0.336
1993 Fiorentini V, Methfessel M, Scheffler M. Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of the d electrons. Physical Review B. 47: 13353-13362. PMID 10005643 DOI: 10.1103/Physrevb.47.13353  0.344
1993 Kraft T, Methfessel M, van Schilfgaarde M, Scheffler M. Effect of substrate-imposed strain on the growth of metallic overlayers calculated for fcc and hcp iron. Physical Review. B, Condensed Matter. 47: 9862-9869. PMID 10005059 DOI: 10.1103/Physrevb.47.9862  0.324
1993 Doyen G, Drakova D, Scheffler M. Green-function theory of scanning tunneling microscopy: Tunnel current and current density for clean metal surfaces. Physical Review B. 47: 9778-9790. PMID 10005049 DOI: 10.1103/Physrevb.47.9778  0.379
1993 HENNIG D, METHFESSEL M, SCHEFFLER M. AB-INITIO CALCULATION OF THE INITIAL- AND FINAL-STATE EFFECTS ON CORE LEVEL SHIFTS AT TRANSITION METAL SURFACES International Journal of Modern Physics B. 7: 542-545. DOI: 10.1142/S0217979293001141  0.362
1993 KRAFT T, METHFESSEL M, VAN SCHILFGAARDE M, SCHEFFLER M. ELASTIC PROPERTIES OF STRAINED FCC AND HCP IRON International Journal of Modern Physics B. 7: 207-211. DOI: 10.1142/S0217979293000469  0.335
1993 Scheffler M, Neugebauer J, Stumpf R. A step from surface fiction towards surface science Journal of Physics: Condensed Matter. 5: A91-A94. DOI: 10.1088/0953-8984/5/33A/011  0.398
1993 Scherz U, Scheffler M, Weber E. Density-functional theory of sp-bonded defects in III/V semiconductors Semiconductors and Semimetals. 38: 1-58. DOI: 10.1016/S0080-8784(08)62797-0  0.36
1993 BECHSTEDT F, SCHEFFLER M. Alkali adsorption on GaAs(110): atomic structure, electronic states and surface dipoles Surface Science Reports. 18: 145-198. DOI: 10.1016/0167-5729(93)90001-6  0.421
1993 Wenzien B, Bormet J, Neugebauer J, Scheffler M. Electronic structure of metals/adsorbatesElectronic structure of (√3 × √3)R30°Na and -K on Al(111): comparison of “normal” and substitutional adsorption sites Surface Science Letters. DOI: 10.1016/0167-2584(93)90491-Z  0.307
1993 Methfessel M, Hennig D, Scheffler M. Ab-initio calculations of the initial- and final-state effects on the surface core-level shift of transition metals Surface Science. 785-788. DOI: 10.1016/0039-6028(93)91072-W  0.424
1993 Pankratov O, Scheffler M. Electron correlations on a potassium-covered GaAs(110) surface : ab-initio calculations of the Hubbard correlation energy Surface Science. 584-587. DOI: 10.1016/0039-6028(93)91032-K  0.435
1993 Neugebauer J, Scheffler M. Theory of adsorption and desorption in high electric fields Surface Science. 572-576. DOI: 10.1016/0039-6028(93)91030-S  0.316
1993 Wenzien B, Bormet J, Neugebauer J, Scheffler M. Electronic structure of (3 × 3)R30°-Na and -K on Al(111): Comparison of “normal” and substitutional adsorption sites Surface Science. 559-563. DOI: 10.1016/0039-6028(93)91027-M  0.38
1993 Stampfl C, Burchhardt J, Nielsen M, Adams DL, Scheffler M, Over H, Moritz W. The structure ofAl(111)-K-(√3 × √3)R30° determined by LEED: stable and metastable adsorption sites Surface Science. 287: 418-422. DOI: 10.1016/0039-6028(93)90815-2  0.526
1992 Stampfl C, Scheffler M, Over H, Burchhardt J, Nielsen M, Adams DL, Moritz W. Identification of stable and metastable adsorption sites of K adsorbed on Al(111). Physical Review Letters. 69: 1532-1535. PMID 10046246 DOI: 10.1103/Physrevlett.69.1532  0.545
1992 Methfessel M, Hennig D, Scheffler M. Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals. Physical Review B. 46: 4816-4829. PMID 10004242 DOI: 10.1103/Physrevb.46.4816  0.414
1992 Neugebauer J, Scheffler M. Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) Physical Review B. 46: 16067-16080. PMID 10003746 DOI: 10.1103/Physrevb.46.16067  0.407
1992 Hebenstreit J, Scheffler M. Self-consistent pseudopotential calculations for sodium adsorption on GaAs(110). Physical Review B. 46: 10134-10145. PMID 10002853 DOI: 10.1103/Physrevb.46.10134  0.403
1992 Wachutka G, Fleszar A, Maca F, Scheffler M. Self-consistent Green-function method for the calculation of electronic properties of localized defects at surfaces and in the bulk Journal of Physics: Condensed Matter. 4: 2831-2844. DOI: 10.1088/0953-8984/4/11/011  0.377
1992 Heinemann M, Scheffler M. Formation energies and abundances of intrinsic point defects at the GaAs/AlAs(100) interface Applied Surface Science. 628-631. DOI: 10.1016/0169-4332(92)90312-L  0.391
1992 Dąbrowski J, Scheffler M. Self-consistent study of the electronic and structural properties of the clean Si(001)(2 × 1) surface Applied Surface Science. 15-19. DOI: 10.1016/0169-4332(92)90208-F  0.406
1992 Methfessel M, Hennig D, Scheffler M. Calculated surface energies of the 4d transition metals: A study of bond-cutting models Applied Physics a Solids and Surfaces. 55: 442-448. DOI: 10.1007/Bf00348331  0.398
1991 Hebenstreit J, Heinemann M, Scheffler M. Atomic and electronic structures of GaAs(110) and their alkali-adsorption-induced changes. Physical Review Letters. 67: 1031-1034. PMID 10045052 DOI: 10.1103/Physrevlett.67.1031  0.393
1991 Gonze X, Stumpf R, Scheffler M. Analysis of separable potentials Physical Review B. 44: 8503-8513. PMID 9998805 DOI: 10.1103/Physrevb.44.8503  0.37
1991 Alves JLA, Hebenstreit J, Scheffler M. Calculated atomic structures and electronic properties of GaP, InP, GaAs, and InAs (110) surfaces. Physical Review B. 44: 6188-6198. PMID 9998481 DOI: 10.1103/Physrevb.44.6188  0.389
1991 Schmalz A, Aminpirooz S, Becker L, Haase J, Neugebauer J, Scheffler M, Batchelor DR, Adams DL, Bogh E. Unusual chemisorption geometry of Na on Al(111) Physical Review Letters. 67: 2163-2166. DOI: 10.1103/Physrevlett.67.2163  0.38
1991 Methfessel M, Scheffler M. Full-potential LMTO calculations for atomic relaxations at semiconductor-semiconductor interfaces Physica B: Condensed Matter. 172: 175-183. DOI: 10.1016/0921-4526(91)90429-I  0.353
1991 Scheffler M, Droste C, Fleszar A, Máca F, Wachutka G, Barzel G. A self-consistent surface-Green-function (SSGF) method Physica B: Condensed Matter. 172: 143-153. DOI: 10.1016/0921-4526(91)90426-F  0.409
1990 Caldas MJ, Dabrowski J, Fazzio A, Scheffler M. Anion-antisite-like defects in III-V compounds. Physical Review Letters. 65: 2046-2049. PMID 10042433 DOI: 10.1103/Physrevlett.65.2046  0.323
1990 Gonze X, Käckell P, Scheffler M. Ghost States for Separable, Norm-Conserving, Ab-Initio Pseudopotentials Physical Review B. 41: 12264-12267. PMID 9993682 DOI: 10.1103/Physrevb.41.12264  0.323
1990 Máca F, Said M, Kambe K, Scheffler M. Electronic structure and angular resolved photoemission calculations for fcc and bcc silver surfaces Vacuum. 41: 538-542. DOI: 10.1016/0042-207X(90)90409-R  0.412
1990 Doyen G, Koetter E, Vigneron JP, Scheffler M. Theory of scanning tunneling microscopy Applied Physics a Solids and Surfaces. 51: 281-288. DOI: 10.1007/Bf00324308  0.396
1990 Caldas MJ, Fazzio A, Dabrowski J, Scheffler M. Anion-Antisite defects in GaAs: As and Sb International Journal of Quantum Chemistry. 38: 563-567. DOI: 10.1002/Qua.560382455  0.357
1989 Biernacki S, Scheffler M. Negative thermal expansion of diamond and zinc-blende semiconductors. Physical Review Letters. 63: 290-293. PMID 10041031 DOI: 10.1103/Physrevlett.63.290  0.345
1989 Biernacki S, Scherz U, Gillert R, Scheffler M. Calculated Thermodynamic Potentials for the Vacancy and the Oxygen A-Center in Silicon Materials Science Forum. 625-630. DOI: 10.4028/Www.Scientific.Net/Msf.38-41.625  0.308
1989 Beeler F, Scheffler M. Theory of 4d Transition-Metal Ions in Silicon: Total-Energies, Diffusion, Electronic and Magnetic Properties Materials Science Forum. 257-262. DOI: 10.4028/Www.Scientific.Net/Msf.38-41.257  0.301
1989 Overhof H, Scheffler M, Weinert C. Ab-initio calculations of hyperfine fields for chalcogen point defects and defect pairs in silicon: Identification of the pair atomic structure Materials Science and Engineering: B. 4: 315-319. DOI: 10.1016/0921-5107(89)90264-X  0.361
1988 Said M, Máca F, Kambe K, Scheffler M, Christensen NE. Electronic structure of fcc and bcc close-packed silver surfaces. Physical Review. B, Condensed Matter. 38: 8505-8507. PMID 9945620 DOI: 10.1103/Physrevb.38.8505  0.431
1988 Scheffler M, Dabrowski J. Parameter-free calculations of total energies, interatomic forces and vibrational entropies of defects in semiconductors Philosophical Magazine A. 58: 107-121. DOI: 10.1080/01418618808205178  0.372
1988 Máca F, Scheffler M, Koukal J. Calculation of electronic structure for a crystal surface or interface Studies in Surface Science and Catalysis. 40: 221-224. DOI: 10.1016/S0167-2991(08)65047-8  0.355
1988 Scheffler M, Koukal J. Thermodynamic Aspects of Bulk and Surface Defects–First-Principle Calculations - Studies in Surface Science and Catalysis. 4: 115-122. DOI: 10.1016/S0167-2991(08)65025-9  0.397
1988 Máca F, Scheffler M. Surface green's function for a rumpled crystal surface Computer Physics Communications. 51: 381-390. DOI: 10.1016/0010-4655(88)90151-8  0.347
1987 Scheffler M. Lattice relaxations at substitutional impurities in semiconductors Physica B+C. 146: 176-186. DOI: 10.1016/0378-4363(87)90060-X  0.384
1987 Máca F, Scheffler M. A new version of the program for the calculation of the green's function for a crystal surface or interface Computer Physics Communications. 47: 349-350. DOI: 10.1016/0010-4655(87)90119-6  0.314
1987 Beeler F, Andersen O, Gunnarsson O, Jepsen O, Scheffler M. Electronic-structure calculation of point defects in silicon Computer Physics Communications. 44: 297-305. DOI: 10.1016/0010-4655(87)90085-3  0.362
1985 Scheffler M, Vigneron JP, Bachelet GB. Total-energy gradients and lattice distortions at point defects in semiconductors. Physical Review B. 31: 6541-6551. PMID 9935535 DOI: 10.1103/Physrevb.31.6541  0.347
1985 Beeler F, Andersen OK, Scheffler M. Electronic-Structure Calculation of 3d Transition-Metal Point Defects in Silicon Mrs Proceedings. 46. DOI: 10.1557/Proc-46-129  0.325
1985 Beeler F, Scheffler M, Jepsen O, Gunnarsson O. Identification of Chalcogen Defects in Silicon Mrs Proceedings. 46. DOI: 10.1557/Proc-46-117  0.315
1985 Máca F, Scheffler M, Berndt W. A Leed Analysis of (√3 × √3)S on Pd(111) Studies in Surface Science and Catalysis. 23: 195-198. DOI: 10.1016/S0167-2991(08)65132-0  0.304
1985 Maca F, Scheffler M, Berndt W. The adsorption of sulphur on Pd(111) I. A LEED analysis of the adsorbate structure Surface Science. 160: 467-474. DOI: 10.1016/0039-6028(85)90787-3  0.338
1985 Máca F, Scheffler M. Calculation of the green's function for a crystal surface or interface Computer Physics Communications. 38: 403-413. DOI: 10.1016/0010-4655(85)90108-0  0.333
1984 Hora R, Scheffler M. Angle-resolved photoemission and the electronic structure of Pd(111) Physical Review B. 29: 692-702. DOI: 10.1103/Physrevb.29.692  0.364
1984 Scheffler M, Bernholc J, Lipari NO, Pantelides ST. Electronic structure and identification of deep defects in GaP Physical Review B. 29: 3269-3282. DOI: 10.1103/Physrevb.29.3269  0.633
1983 Vigneron JP, Scheffler M, Pantelides ST. Electronic structure of self-interstitials and sp-bonded interstitial impurities in semiconductors Physica B+C. 117: 137-139. DOI: 10.1016/0378-4363(83)90463-1  0.472
1983 Pantelides S, Ivanov I, Scheffler M, Vigneron J. Multivacancies, interstitials, and self-interstitial migration in silicon Physica B+C. 116: 18-27. DOI: 10.1016/0378-4363(83)90220-6  0.52
1982 Scheffler M, Vigneron JP, Bachelet GB. Tractable Approach for Calculating Lattice Distortions around Simple Defects in Semiconductors: Application to the Single Donor Ge in GaP Physical Review Letters. 49: 1765-1768. DOI: 10.1103/Physrevlett.49.1765  0.31
1982 Bernholc J, Lipari NO, Pantelides ST, Scheffler M. Electronic structure of deep sp-bonded substitutional impurities in silicon Physical Review B. 26: 5706-5715. DOI: 10.1103/Physrevb.26.5706  0.64
1981 Scheffler M, Pantelides ST, Lipari NO, Bernholc J. Identification and properties of defects in GaP Physical Review Letters. 47: 413-416. DOI: 10.1103/Physrevlett.47.413  0.619
1979 Scheffler M, Horn K, Bradshaw A, Kambe K. Angular-resolved photoemission from physisorbed xenon Surface Science. 80: 69-77. DOI: 10.1016/0039-6028(79)90665-4  0.317
1979 Hofmann P, Muschwitz C, Horn K, Jacobi K, Bradshaw A, Kambe K, Scheffler M. Angular-resolved photoemission from an ordered oxygen overlayer on aluminium (111) Surface Science. 89: 327-336. DOI: 10.1016/0039-6028(79)90618-6  0.33
1979 Kambe K, Scheffler M. Theory of photoexcitation of adsorbates: An analysis of atomic, adlayer, and substrate effects Surface Science. 89: 262-273. DOI: 10.1016/0039-6028(79)90612-5  0.41
1977 Scheffler M, Kambe K, Forstmann F. Angle resolved photoemission from adsorbates: Theoretical considerations of polarization effects and symmetry Solid State Communications. 23: 789-794. DOI: 10.1016/0038-1098(77)90954-1  0.314
1977 Jacobi K, Scheffler M, Kambe K, Forstmann F. Angle resolved photoemission of the p(2x2) oxygen overlayer on Ni(001): Measurements and calculations Solid State Communications. 22: 17-20. DOI: 10.1016/0038-1098(77)90933-4  0.304
Low-probability matches (unlikely to be authored by this person)
2007 Friák M, Schindlmayr A, Scheffler M. Ab initiostudy of the half-metal to metal transition in strained magnetite New Journal of Physics. 9: 5-5. DOI: 10.1088/1367-2630/9/1/005  0.299
2018 Ouyang R, Curtarolo S, Ahmetcik E, Scheffler M, Ghiringhelli LM. SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.083802  0.299
1997 Bockstedte M, Scheffler M. Theory of Self-Diffusion in GaAs* Zeitschrift FüR Physikalische Chemie. 200: 195-207. DOI: 10.1524/Zpch.1997.200.Part_1_2.195  0.299
2007 Hammerschmidt T, Kratzer P, Scheffler M. Elastic response of cubic crystals to biaxial strain: Analytic results and comparison to density functional theory for InAs Physical Review B. 75. DOI: 10.1103/Physrevb.75.235328  0.298
2005 Wu H, Kratzer P, Scheffler M. First-principles study of thin magnetic transition-metal silicide films on Si(001) Physical Review B. 72. DOI: 10.1103/Physrevb.72.144425  0.296
1993 Oppo S, Fiorentini V, Scheffler M. Theory of adsorption and surfactant effect of Sb on Ag(111). Physical Review Letters. 71: 2437-2440. PMID 10054680 DOI: 10.1103/Physrevlett.71.2437  0.296
1994 Dabrowski J, Pehlke E, Scheffler M. Calculation of the surface stress anisotropy for the buckled Si(001)(1x2) and p(2x2) surfaces Physical Review B. 49: 4790-4793. PMID 10011407 DOI: 10.1103/Physrevb.49.4790  0.296
2017 Carbogno C, Ramprasad R, Scheffler M. Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. Physical Review Letters. 118: 175901. PMID 28498695 DOI: 10.1103/Physrevlett.118.175901  0.295
1998 Fiorentini V, Methfessel M, Scheffler M. Erratum: Reconstruction Mechanism of fcc Transition Metal (001) Surfaces [Phys. Rev. Lett. 71, 1051 (1993)] Physical Review Letters. 81: 2184-2184. DOI: 10.1103/Physrevlett.81.2184  0.294
2010 Wu H, Stroppa A, Sakong S, Picozzi S, Scheffler M, Kratzer P. Magnetism in C- or N-doped MgO and ZnO: a density-functional study of impurity pairs. Physical Review Letters. 105: 267203. PMID 21231710 DOI: 10.1103/Physrevlett.105.267203  0.293
1993 Oppo S, Fiorentini V, Scheffler M. Surface Alloying and Surfactant Action of Sb ON Ag (111) Mrs Proceedings. 317. DOI: 10.1557/Proc-317-323  0.293
1985 Beeler F, Scheffler M, Jepsen O, Gunnarsson O. Identification of chalcogen point-defect sites in silicon by total-energy calculations. Physical Review Letters. 54: 2525-2528. PMID 10031365 DOI: 10.1103/Physrevlett.54.2525  0.292
2020 Cao G, Ouyang R, Ghiringhelli LM, Scheffler M, Liu H, Carbogno C, Zhang Z. Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites Physical Review Materials. 4: 34204. DOI: 10.1103/Physrevmaterials.4.034204  0.292
2010 Hashemifar SJ, Kratzer P, Scheffler M. Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.214417  0.291
2008 Scheffler M, Schneider W. EDITORIAL: Focus on Advances in Surface and Interface Science 2008 FOCUS ON ADVANCES IN SURFACE AND INTERFACE SCIENCE 2008 New Journal of Physics. 10: 125025. DOI: 10.1088/1367-2630/10/12/125025  0.291
1997 Yu BD, Scheffler M. Physical origin of exchange diffusion on fcc(100) metal surfaces Physical Review B. 56: R15569-R15572. DOI: 10.1103/Physrevb.56.R15569  0.29
1979 Bradshaw AM, Scheffler M. Lateral interactions in adsorbed layers Journal of Vacuum Science and Technology. 16: 447-454. DOI: 10.1116/1.569976  0.29
2007 Santoprete R, Kratzer P, Scheffler M, Capaz RB, Koiller B. Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study Journal of Applied Physics. 102: 23711. DOI: 10.1063/1.2757205  0.288
2003 Ireta J, Neugebauer J, Scheffler M, Rojo A, Galván M. Density Functional Theory Study of the Cooperativity of Hydrogen Bonds in Finite and Infinite α-Helices The Journal of Physical Chemistry B. 107: 1432-1437. DOI: 10.1021/Jp026848M  0.288
2011 Beret EC, Ghiringhelli LM, Scheffler M. Free gold clusters: beyond the static, monostructure description. Faraday Discussions. 152: 153-67; discussion 2. PMID 22455043 DOI: 10.1039/C1Fd00027F  0.287
1993 Stampfl C, Burchhardt J, Nielsen M, Adams DL, Scheffler M, Over H, Moritz W. Structure of adsorbates on metalsThe structure of Al(111)-K-(√3 × √3) R30° determined by LEED: stable and metastable adsorption sites Surface Science Letters. DOI: 10.1016/0167-2584(93)90464-T  0.285
1994 Hammer B, Scheffler M, Jacobsen KW, Norskov JK. Multidimensional potential energy surface for H2 dissociation over Cu(111). Physical Review Letters. 73: 1400-1403. PMID 10056783 DOI: 10.1103/Physrevlett.73.1400  0.285
2012 Ren X, Rinke P, Joas C, Scheffler M. Random-phase approximation and its applications in computational chemistry and materials science Journal of Materials Science. 47: 7447-7471. DOI: 10.1007/S10853-012-6570-4  0.284
1993 Kraft T, Marcus PM, Methfessel M, Scheffler M. Elastic constants of Cu and the instability of its bcc structure. Physical Review B. 48: 5886-5890. PMID 10009121 DOI: 10.1103/Physrevb.48.5886  0.283
1986 Weinert CM, Scheffler M. Chalcogen and vacancy pairs in silicon: Electronic structure and stabilities Materials Science Forum. 25-30. DOI: 10.4028/Www.Scientific.Net/Msf.10-12.25  0.282
1989 Weider D, Scheffler M, Scherz U. Parameter-Free Calculations of the Pressure Dependence of Impurity Levels, Entropies and of Defect-Formation Volumes Materials Science Forum. 299-304. DOI: 10.4028/Www.Scientific.Net/Msf.38-41.299  0.282
1992 Dabrowski J, Scheffler M. Theory of defect metastabilities in III-V compounds Physica Scripta. 45: 151-153. DOI: 10.1088/0031-8949/1992/T45/031  0.282
1997 Ratsch C, Seitsonen AP, Scheffler M. Strain dependence of surface diffusion: Ag on Ag(111) and Pt(111) Physical Review B. 55: 6750-6753. DOI: 10.1103/Physrevb.55.6750  0.282
2004 Fichthorn K, Scheffler M. Nanophysics: a step up to self-assembly. Nature. 429: 617-8. PMID 15190340 DOI: 10.1038/429617A  0.281
1979 Scheffler M. The influence of lateral interactions on the vibrational spectrum of adsorbed CO Surface Science. 81: 562-570. DOI: 10.1016/0039-6028(79)90120-1  0.281
1996 Kohler B, Wilke S, Scheffler M, Kouba R, Ambrosch-Draxl C. Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN Computer Physics Communications. 94: 31-48. DOI: 10.1016/0010-4655(95)00139-5  0.28
1993 Ziegler C, Scherz U, Scheffler M. Pressure dependences of transition energies of the As antisite and the Ga-vacancy-As-interstitial pair compared to stable and metastable EL2 Materials Science Forum. 995-1000. DOI: 10.4028/Www.Scientific.Net/Msf.143-147.995  0.279
1984 Meyer BK, Spaeth JM, Scheffler M. Optical properties of as-antisite and EL 2 defects in GaAs Physical Review Letters. 52: 851-854. DOI: 10.1103/Physrevlett.52.851  0.279
2004 Wu H, Hortamani M, Kratzer P, Scheffler M. First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001). Physical Review Letters. 92: 237202. PMID 15245192 DOI: 10.1103/Physrevlett.92.237202  0.278
2015 Ruzsinszky A, Zhang IY, Scheffler M. Insight into organic reactions from the direct random phase approximation and its corrections. The Journal of Chemical Physics. 143: 144115. PMID 26472371 DOI: 10.1063/1.4932306  0.278
1992 Doyen G, Drakova D, Mujica V, Scheffler M. Theory of the scanning tunneling microscope Physica Status Solidi (a). 131: 107-108. DOI: 10.1002/Pssa.2211310119  0.277
1992 Ourmazd A, Scheffler M, Heinemann M, Rouviere J. Microscopic Properties of Thin Films: Learning About Point Defects Mrs Bulletin. 17: 24-32. DOI: 10.1557/S0883769400046923  0.277
1990 Beeler F, Andersen OK, Scheffler M. Electronic and magnetic structure of 3d-transition-metal point defects in silicon calculated from first principles Physical Review B. 41: 1603-1624. PMID 9993876 DOI: 10.1103/Physrevb.41.1603  0.276
1993 Methfessel M, van Schilfgaarde M, Scheffler M. Electronic Structure and Bonding in the MetallocarbohedreneTi8C12 Physical Review Letters. 71: 209-209. DOI: 10.1103/Physrevlett.71.209  0.275
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