Matthias Scheffler - Publications

Affiliations: 
2009- Theory  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin 

162 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.76
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  0.4
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  0.4
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  0.4
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  0.76
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  0.84
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  0.96
2016 Michels S, Scheel AH, Scheffler M, Schultheis AM, Gautschi O, Aebersold F, Diebold J, Pall G, Rothschild S, Bubendorf L, Hartmann W, Heukamp L, Schildhaus HU, Fassunke J, Ihle MA, et al. Clinicopathological Characteristics of RET Rearranged Lung Cancer in European Patients. Journal of Thoracic Oncology : Official Publication of the International Association For the Study of Lung Cancer. 11: 122-7. PMID 26762747 DOI: 10.1016/j.jtho.2015.09.016  0.4
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  0.84
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  0.96
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  0.96
2015 Heigener DF, Schumann C, Sebastian M, Sadjadian P, Stehle I, Märten A, Lüers A, Griesinger F, Scheffler M. Afatinib in Non-Small Cell Lung Cancer Harboring Uncommon EGFR Mutations Pretreated With Reversible EGFR Inhibitors. The Oncologist. 20: 1167-74. PMID 26354527 DOI: 10.1634/theoncologist.2015-0073  0.4
2015 Suleiman AA, Frechen S, Scheffler M, Zander T, Nogova L, Kocher M, Jaehde U, Wolf J, Fuhr U. A Modeling and Simulation Framework for Adverse Events in Erlotinib-Treated Non-Small-Cell Lung Cancer Patients. The Aaps Journal. PMID 26286677 DOI: 10.1208/s12248-015-9815-8  0.4
2015 Kuhnert G, Boellaard R, Sterzer S, Kahraman D, Scheffler M, Wolf J, Dietlein M, Drzezga A, Kobe C. Impact of PET/CT image reconstruction methods and liver uptake normalization strategies on quantitative image analysis. European Journal of Nuclear Medicine and Molecular Imaging. PMID 26280981 DOI: 10.1007/s00259-015-3165-8  0.4
2015 Hofmann OT, Rinke P, Scheffler M, Heimel G. Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. Acs Nano. 9: 8637. PMID 26226394 DOI: 10.1021/acsnano.5b04655  0.96
2015 Gautschi O, Milia J, Cabarrou B, Bluthgen MV, Besse B, Smit EF, Wolf J, Peters S, Früh M, Koeberle D, Oulkhouir Y, Schuler M, Curioni-Fontecedro A, Huret B, Kerjouan M, ... ... Scheffler M, et al. Targeted Therapy for Patients with BRAF-Mutant Lung Cancer: Results from the European EURAF Cohort. Journal of Thoracic Oncology : Official Publication of the International Association For the Study of Lung Cancer. PMID 26200454 DOI: 10.1097/JTO.0000000000000625  0.4
2015 Sezen H, Shang H, Bebensee F, Yang C, Buchholz M, Nefedov A, Heissler S, Carbogno C, Scheffler M, Rinke P, Wöll C. Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications. 6: 7694. PMID 26121923 DOI: 10.1038/ncomms8694  0.84
2015 König K, Peifer M, Fassunke J, Ihle MA, Künstlinger H, Heydt C, Stamm K, Ueckeroth F, Vollbrecht C, Bos M, Gardizi M, Scheffler M, Nogova L, Leenders F, Albus K, et al. Implementation of Amplicon Parallel Sequencing Leads to Improvement of Diagnosis and Therapy of Lung Cancer Patients. Journal of Thoracic Oncology : Official Publication of the International Association For the Study of Lung Cancer. PMID 26102443 DOI: 10.1097/JTO.0000000000000570  0.4
2015 Scheffler M, Merkelbach-Bruse S, Bos M, Fassunke J, Gardizi M, Michels S, Groneck L, Schultheis AM, Malchers F, Leenders F, Kobe C, König K, Heukamp LC, Sos ML, Thomas RK, et al. Spatial Tumor Heterogeneity in Lung Cancer with Acquired Epidermal Growth Factor Receptor-Tyrosine Kinase Inhibitor Resistance: Targeting High-Level MET-Amplification and EGFR T790M Mutation Occurring at Different Sites in the Same Patient. Journal of Thoracic Oncology : Official Publication of the International Association For the Study of Lung Cancer. 10: e40-3. PMID 26001148 DOI: 10.1097/JTO.0000000000000503  0.4
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  0.96
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  0.96
2015 Scheffler M, Schultheis A, Teixido C, Michels S, Morales-Espinosa D, Viteri S, Hartmann W, Merkelbach-Bruse S, Fischer R, Schildhaus HU, Fassunke J, Sebastian M, Serke M, Kaminsky B, Randerath W, et al. ROS1 rearrangements in lung adenocarcinoma: prognostic impact, therapeutic options and genetic variability. Oncotarget. 6: 10577-85. PMID 25868855  0.4
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  0.96
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  0.96
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  0.96
2015 Scheffler M, Bos M, Gardizi M, König K, Michels S, Fassunke J, Heydt C, Künstlinger H, Ihle M, Ueckeroth F, Albus K, Serke M, Gerigk U, Schulte W, Töpelt K, et al. PIK3CA mutations in non-small cell lung cancer (NSCLC): genetic heterogeneity, prognostic impact and incidence of prior malignancies. Oncotarget. 6: 1315-26. PMID 25473901  0.4
2015 Suleiman AA, Frechen S, Scheffler M, Zander T, Kahraman D, Kobe C, Wolf J, Nogova L, Fuhr U. Modeling tumor dynamics and overall survival in advanced non-small-cell lung cancer treated with erlotinib. Journal of Thoracic Oncology : Official Publication of the International Association For the Study of Lung Cancer. 10: 84-92. PMID 25226426 DOI: 10.1097/JTO.0000000000000330  0.4
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  0.96
2015 Ren X, Marom N, Caruso F, Scheffler M, Rinke P. Beyond the GW approximation: A second-order screened exchange correction Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.081104  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.4
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  0.96
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  0.96
2014 Malchers F, Dietlein F, Schöttle J, Lu X, Nogova L, Albus K, Fernandez-Cuesta L, Heuckmann JM, Gautschi O, Diebold J, Plenker D, Gardizi M, Scheffler M, Bos M, Seidel D, et al. Cell-autonomous and non-cell-autonomous mechanisms of transformation by amplified FGFR1 in lung cancer. Cancer Discovery. 4: 246-57. PMID 24302556 DOI: 10.1158/2159-8290.CD-13-0323  0.4
2014 Skakov M, Batyrbekov E, Rakhadilov B, Scheffler M. Structural-phase transformations in r6m5 steel while electrolytic-plasma processing Advanced Materials Research. 904: 217-221. DOI: 10.4028/www.scientific.net/AMR.904.217  0.01
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  0.96
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  0.96
2014 Caruso F, Atalla V, Ren X, Rubio A, Scheffler M, Rinke P. First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.085141  0.96
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  0.96
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  0.96
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  0.96
2014 Mantzel N, Rannabauer S, Bucharsky EC, Schell KG, Hoffmann MJ, Scheffler M. A novel approach for the processing of advanced polymer derived ceramics with carbon nanotubes with the help of pores Advanced Engineering Materials. 16: 295-300. DOI: 10.1002/adem.201300081  0.64
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  0.64
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  0.96
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  0.84
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  0.96
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  0.96
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  0.56
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  0.96
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  0.96
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  0.96
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  0.96
2013 Bos M, Gardizi M, Schildhaus HU, Heukamp LC, Geist T, Kaminsky B, Zander T, Nogova L, Scheffler M, Dietlein M, Kobe C, Holstein A, Maintz D, Büttner R, Wolf J. Complete metabolic response in a patient with repeatedly relapsed non-small cell lung cancer harboring ROS1 gene rearrangement after treatment with crizotinib. Lung Cancer (Amsterdam, Netherlands). 81: 142-3. PMID 23558310 DOI: 10.1016/j.lungcan.2013.02.018  0.4
2013 Scheffler M, Zander T, Nogova L, Kobe C, Kahraman D, Dietlein M, Papachristou I, Heukamp L, Büttner R, Boellaard R, Lammertsma AA, Querings S, Stoelben E, Engel-Riedel W, Neumaier B, et al. Prognostic impact of [18F]fluorothymidine and [18F]fluoro-D-glucose baseline uptakes in patients with lung cancer treated first-line with erlotinib. Plos One. 8: e53081. PMID 23308140 DOI: 10.1371/journal.pone.0053081  0.4
2013 Skakov M, Sapatayev Y, Scheffler M. Influence nitriding in the electrolytic plasma on the tribological properties of low-alloy 40Cr steel Advanced Materials Research. 785: 848-851. DOI: 10.4028/www.scientific.net/AMR.785-786.848  0.01
2013 Skakov M, Batyrbekov E, Zhurerova L, Scheffler M. Microstructure and microhardness changes of 30CrMnSiA steel modified surface layers by electrolyte-plasma processing Applied Mechanics and Materials. 423: 824-827. DOI: 10.4028/www.scientific.net/AMM.423-426.824  0.01
2013 Skakov M, Rakhadilov B, Scheffler M, Karipbayeva G, Rakhadilov M. Electrolyte plasma nitriding of high-speed steel Applied Mechanics and Materials. 379: 161-166. DOI: 10.4028/www.scientific.net/AMM.379.161  0.01
2013 Skakov M, Bayatanova L, Scheffler M. Effect of electrolytic-plasma carbonitriding on structure and microhardness of low carbon steel 18CrNi3Mo Applied Mechanics and Materials. 379: 101-104. DOI: 10.4028/www.scientific.net/AMM.379.101  0.01
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. DOI: 10.1103/PhysRevLett.111.226802  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.64
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  0.96
2012 Kahraman D, Holstein A, Scheffler M, Zander T, Nogova L, Lammertsma AA, Boellaard R, Neumaier B, Dietlein M, Wolf J, Kobe C. Tumor lesion glycolysis and tumor lesion proliferation for response prediction and prognostic differentiation in patients with advanced non-small cell lung cancer treated with erlotinib. Clinical Nuclear Medicine. 37: 1058-64. PMID 23027207 DOI: 10.1097/RLU.0b013e3182639747  0.4
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  0.96
2012 Scheffler M, Kobe C, Zander T, Nogova L, Kahraman D, Thomas R, Neumaier B, Dietlein M, Wolf J. Monitoring reversible and irreversible EGFR inhibition with erlotinib and afatinib in a patient with EGFR-mutated non-small cell lung cancer (NSCLC) using sequential [18F]fluorothymidine (FLT-)PET. Lung Cancer (Amsterdam, Netherlands). 77: 617-20. PMID 22726919 DOI: 10.1016/j.lungcan.2012.05.110  0.4
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  0.96
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  0.96
2012 Kobe C, Scheffler M, Holstein A, Zander T, Nogova L, Lammertsma AA, Boellaard R, Neumaier B, Ullrich RT, Dietlein M, Wolf J, Kahraman D. Predictive value of early and late residual 18F-fluorodeoxyglucose and 18F-fluorothymidine uptake using different SUV measurements in patients with non-small-cell lung cancer treated with erlotinib. European Journal of Nuclear Medicine and Molecular Imaging. 39: 1117-27. PMID 22526960 DOI: 10.1007/s00259-012-2118-8  0.4
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  0.96
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  0.96
2012 Marom N, Caruso F, Ren X, Hofmann OT, Körzdörfer T, Chelikowsky JR, Rubio A, Scheffler M, Rinke P. Benchmark of GW methods for azabenzenes Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.245127  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
2011 Kahraman D, Scheffler M, Zander T, Nogova L, Lammertsma AA, Boellaard R, Neumaier B, Ullrich RT, Holstein A, Dietlein M, Wolf J, Kobe C. Quantitative analysis of response to treatment with erlotinib in advanced non-small cell lung cancer using 18F-FDG and 3'-deoxy-3'-18F-fluorothymidine PET. Journal of Nuclear Medicine : Official Publication, Society of Nuclear Medicine. 52: 1871-7. PMID 22065872 DOI: 10.2967/jnumed.111.094458  0.4
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  0.48
2011 Keller A, Leidinger P, Bauer A, Elsharawy A, Haas J, Backes C, Wendschlag A, Giese N, Tjaden C, Ott K, Werner J, Hackert T, Ruprecht K, Huwer H, Huebers J, ... ... Scheffler M, et al. Toward the blood-borne miRNome of human diseases. Nature Methods. 8: 841-3. PMID 21892151 DOI: 10.1038/nmeth.1682  0.4
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  0.96
2011 Querings S, Altmüller J, Ansén S, Zander T, Seidel D, Gabler F, Peifer M, Markert E, Stemshorn K, Timmermann B, Saal B, Klose S, Ernestus K, Scheffler M, Engel-Riedel W, et al. Benchmarking of mutation diagnostics in clinical lung cancer specimens. Plos One. 6: e19601. PMID 21573178 DOI: 10.1371/journal.pone.0019601  0.4
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
2010 Häusler SF, Keller A, Chandran PA, Ziegler K, Zipp K, Heuer S, Krockenberger M, Engel JB, Hönig A, Scheffler M, Dietl J, Wischhusen J. Whole blood-derived miRNA profiles as potential new tools for ovarian cancer screening. British Journal of Cancer. 103: 693-700. PMID 20683447 DOI: 10.1038/sj.bjc.6605833  0.4
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  0.96
2010 Ansén S, Bangard C, Querings S, Gabler F, Scheffler M, Seidel D, Saal B, Zander T, Nogová L, Töpelt K, Markert E, Stoelben E, Ernestus K, Thomas RK, Wolf J. Osteoblastic response in patients with non-small cell lung cancer with activating EGFR Mutations and bone metastases during treatment with EGFR kinase inhibitors. Journal of Thoracic Oncology : Official Publication of the International Association For the Study of Lung Cancer. 5: 407-9. PMID 20186030 DOI: 10.1097/JTO.0b013e3181cf32aa  0.4
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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.  0.96
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  0.96
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  0.84
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  0.96
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  0.96
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  0.52
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  0.84
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  0.64
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  0.84
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  0.96
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  0.96
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  0.96
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  0.96
2009 Pentcheva R, Mulakaluri N, Moritz W, Pickett WE, Kleinhenz HG, Scheffler M. Compensation mechanisms and functionality of transition metal oxide surfaces and interfaces: A density functional theory study High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint Hlrb and Konwihr Status and Result Workshop. 709-717.  0.96
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  0.64
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  0.36
2008 Singh AK, Janotti A, Scheffler M, Van de Walle CG. Sources of electrical conductivity in SnO2. Physical Review Letters. 101: 055502. PMID 18764405  0.84
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  0.52
2007 Freysoldt C, Rinke P, Scheffler M. Ultrathin oxides: bulk-oxide-like model surfaces or unique films? Physical Review Letters. 99: 086101. PMID 17930957  0.84
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  0.96
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  0.96
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  0.96
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  0.52
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  0.96
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  0.96
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  0.96
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  0.96
2004 Fichthorn K, Scheffler M. Nanophysics: a step up to self-assembly. Nature. 429: 617-8. PMID 15190340 DOI: 10.1038/429617a  0.96
2003 Baum M, Bielau S, Rittner N, Schmid K, Eggelbusch K, Dahms M, Schlauersbach A, Tahedl H, Beier M, Güimil R, Scheffler M, Hermann C, Funk JM, Wixmerten A, Rebscher H, et al. Validation of a novel, fully integrated and flexible microarray benchtop facility for gene expression profiling. Nucleic Acids Research. 31: e151. PMID 14627841  0.4
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  0.96
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  0.96
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  0.96
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  0.96
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  0.84
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