The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universit├Ąt zu Berlin


Publications of the NOMAD Laboratory

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  1. P. Agrawal, A. Tkatchenko, and L. Kronik,
    Pair-wise and many-body dispersive interactions coupled to an optimally-tuned range-separated hybrid functional. J. Chem. Theory Comp. 9, 3473-3478 (2013).
    Reprint download: pdf DOI: 10.1021/ct400446t.
  2. V. Atalla, M. Yoon, F. Caruso, P. Rinke, and M. Scheffler,
    Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach. Phys. Rev. B 88, 165122 (2013).
    Reprint download: pdf
  3. V. Atalla,
    Density-functional theory and beyond for organic electronic materials. TU Berlin, 2013.
    Reprint download: pdf
  4. C. Bürker, N. Ferri, A. Tkatchenko, A. Gerlach, J. Niederhausen, T. Hosokai, S. Duhm, J. Zegenhagen, N. Koch, and F. Schreiber,
    Exploring the Bonding of Large Hydrocarbons on Noble Metals: Diindoperylene on Cu(111), Ag(111), and Au(111). Phys. Rev. B 87, 165443 (2013).
    Reprint download: pdf
  5. C. Baldauf, K. Pagel, S. Warnke, G. von Helden, B. Koksch, V. Blum, and M. Scheffler,
    How Cations Change Peptide Structure. Accepted to Chem. - A European J. (May 15, 2013).
    Preprint download: pdf, Supplementary material: pdf DOI: 10.1002/chem.201204554.

  6. S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
    Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx. Phys. Rev. Lett. 111, 135501 (2013).
    Reprint download: pdf, Supplementary material: pdf
  7. A.M. Bradshaw, B. Reuter, and T. Hamacher,
    The Potential Scarcity of Rare Elements for the Energiewende. Green 3, 93 (2013).
    Preprint download: pdf
  8. A.M. Bradshaw and T. Hamacher,
    Nuclear Fusion and the Helium Supply Problem. Fusion Engineering Design 88, 2694-2697 (2013).
    Preprint download: pdf
  9. F. Caruso, D.R. Rohr, M. Hellgren, X. Ren, P. Rinke, A. Rubio, and M. Scheffler
    Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. Phys. Rev. Lett. 110, 146403 (2013).
    Reprint download: pdf, Supplementary material: pdf
  10. F. Caruso, P. Rinke, X. Ren, A. Rubio, and M. Scheffler,
    Self-consistent GW: an all-electron implementation with localized basis functions. Phys. Rev. B 88, 075105 (2013).
    Reprint download: pdf
  11. F. Caruso,
    Self-consistent GW approach for the unified description of ground and excited states of finite systems. FU Berlin, 2013.
    Reprint download: pdf
  12. M. Casadei,
    Density-Functional Theory for ∫-Electron Systems: The α-γ Phase Transition in Cerium. FU Berlin, 2013.
    Reprint download: pdf
  13. Y. Cho, S.K. Min, J. Yun, W.Y. Kim, A. Tkatchenko, and K.S. Kim,
    Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. J. Chem. Theory Comput. 9, 2090-2096 (2013).
    Reprint download: pdf
  14. L. Delle Site, L.M. Ghiringhelli, and D.M. Ceperley
    Electronic Energy Functionals: Levy-Lieb Principle within the Ground State Path Integral Quantum Monte Carlo. Int. J. Quant. Chem. 113, 155-160 (2013).
    Reprint download: pdf.
  15. R.A. DiStasio, Jr., V.V. Gobre, and A. Tkatchenko,
    Many-Body van der Waals Interactions in Biology, Chemistry, and Physics. Published as "Psi-k Highlight of December 2012".
    Preprint download: pdf
  16. D.A. Egger, V.G. Ruiz López, W.A. Saidi, T. Bucko, A. Tkatchenko, and E. Zojer,
    Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures. J. Phys. Chem. C. 117, 3055-3061 (2013).
    Reprint download: pdf
  17. I. Franco and H. Appel,
    Reduced purities as measures of decoherence in many-electron systems.J. Chem. Phys. 139, 094109 (2013).
    Reprint download: pdf
  18. I. Franco, A. Rubio, and P. Brumer,
    Long-lived oscillatory incoherent electron dynamics in molecules: trans-polyacetylene oligomers. New J. Phys. 15, 043004 (2013).
    Reprint download: pdf
  19. J.I. Fuks, P. Elliott, A. Rubio, and N.T. Maitra,
    Fundamentals of Time-Resolved Charge-Transfer in Time-Dependent Density Functional Theory. J. Phys. Chem. Lett. 4, 735-739 (2013).
    Reprint download: pdf
  20. W. Gao and A. Tkatchenko,
    Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors. Phys. Rev. Lett. 111, 045501 (2013).
    Reprint download: pdf
  21. L.M. Ghiringhelli, P. Gruene, J.T. Lyon, D.M. Rayner, G. Meijer, A. Fielicke, and M. Scheffler,
    Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes. New J. Phys. 15, 083003 (2013).
    Reprint download: pdf
  22. V.V. Gobre and A. Tkatchenko,
    Scaling Laws for van der Waals Interactions in Nanostructured Materials. Nature Communications 4, 2341 (2013).
    Reprint download: pdf DOI: 10.1038/ncomms3341
  23. T. Hamacher, M. Huber, J. Dorfner, K. Schaber, and A.M. Bradshaw,
    Nuclear Fusion and Renewable Energy Forms: Are they Compatible? Fusion Engineering Design 88, 657-660 (2013).
    Preprint download: pdf
  24. K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko, and K.-R. Müller,
    Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. J. Chem. Theory Comput.9, 3404-3419 (2013).
    Reprint download: pdf DOI: 10.1021/ct400195d.
  25. N. Heine, M.R. Fagiani, M. Rossi, T. Wende, G. Berden, V. Blum, and K.R. Asmis,
    Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. J. Am. Chem. Soc. 135, 8266−8273 (2013).
    Preprint download: pdf, Supplementary material: pdf
  26. O.T. Hofmann, J.C. Deinert, Y. Xu, P. Rinke, J. Stähler, M. Wolf, and M. Scheffler,
    Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(10-10) . J. Chem. Phys. 139, 174701 (2013).
    Reprint download: pdf
  27. O.T. Hofmann, V. Atalla, N. Moll, P. Rinke, and M. Scheffler,
    Interface dipoles of organic molecules on Ag(111) in hybrid density-funktional theory. New J. Phys. 15, 123028 (2013).
    Reprint download: pdf. DOI: 10.1088/1367-2630/15/12/123028/article
  28. T. Kendelewicz, S. Kaya, J.T. Newberg, H. Bluhm, N. Mulakaluri, W. Moritz, M. Scheffler, A. Nilsson, R. Pentcheva, and G.E. Brown, Jr.,
    X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with Fe3O4(001)Surface at Near-Ambient Conditions. J. Phys. Chem. C 117, 2719 (2013).
    Reprint download: pdf
  29. E. Kioupakis, P. Rinke, A. Janotti, Q. Yan, and C.G. Van de Walle,
    Energy Conversion: Solid-State Lighting. In Computational Approaches to Energy Materials (eds A. Walsh, A. A. Sokol and C. R. A. Catlow). John Wiley & Sons Ltd, Oxford, UK (2013).
    Reprint download: pdf. DOI: 110.1002/9781118551462.ch8.
  30. W. Liu, S.N. Filimonov, J. Carrasco, and A. Tkatchenko,
    Molecular Switches from Benzene Derivatives Adsorbed on Metal Surfaces. Nat. Commun. 4, 2569 (2013).
    Reprint download: pdf.
  31. W. Liu, V.G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler, and A. Tkatchenko,
    Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response. New J. Phys. 15, 053043 (2013).
    Reprint download: pdf
  32. N. Marom, R.A. DiStasio Jr., V. Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko,
    Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angew. Chem. Int. Ed. 52, 6629-6632 (2013).
    Reprint download: pdf. DOI: 10.1002/anie.201301938.
  33. G. Mercurio, R.J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, and F.S. Tautz.
    Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111). Phys. Rev. B 88, 035421 (2013).
    Reprint download: pdf. DOI: 10.1103/PhysRevB.88.035421.
  34. N. Moll, Y. Xu, O.T. Hofmann, and P. Rinke,
    Stabilization of Semiconductor Surfaces through Bulk Dopants. New. J.Phys. 15, 083009 (2013).
    Reprint download: pdf
  35. G. Montavon, M. Rupp, V. Gobre, A. Vazquez-Mayagoitia, K. Hansen, A. Tkatchenko, K.-R. Müller, and O.A. von Lilienfeld,
    Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New J. Phys. 15, 095003 (2013).
    Reprint download: pdf
  36. L. Nemec, V. Blum, P. Rinke, and M. Scheffler,
    Thermodynamic Equilibrium Conditions of Graphene Films on SiC. Phys. Rev. Lett. 111, 065502 (2013).
    Reprint download: pdf, Supplementary material: pdf.DOI:10.1103/PhysRevLett.111.065502.
  37. A.M. Reilly and A. Tkatchenko,
    Seamless and Accurate Modeling of Organic Molecular Materials. J. Phys. Chem. Lett. 4, 1028-1033 (2013).
    Reprint download: pdf, Supplementary material: pdf. DOI: 10.1021/jz400226x.
  38. A.M. Reilly and A. Tkatchenko,
    Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals. J. Chem. Phys. 139, 024705 (2013).
    Reprint download: pdf. DOI: 10.1063/1.4812819.
  39. X. Ren, P. Rinke, G.E. Scuseria, and M. Scheffler,
    Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks. Phys. Rev. B 88, 035120 (2013).
    Reprint download: pdf. DOI: 10.1103/PhysRevB.88.035120.
  40. N.A. Richter, S. Sicolo, S.V. Levchenko, J. Sauer, and M. Scheffler,
    Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100). Phys. Rev. Lett. 111, 045502 (2013).
    Reprint download: pdf, Supplementary material: pdf
  41. N. Richter,
    Charged point defects in oxides – A case study of MgO bulk and surface F centers. TU Berlin, 2013.
    Reprint download: pdf
  42. M. Rossi, M. Scheffler, and V. Blum,
    Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. J. Phys. Chem. B 117 (18), 5574-5584 (2013).
    Reprint download: pdf, DOI: 10.1021/jp402087e.
  43. M. Rossi, A. Tkatchenko, S.B. Rempe, and S. Varma,
    Role of methyl-induced polarization in ion binding. Proc. Natl. Acad. Sci. USA 110, 32, 12978-12983 (2013).
    Reprint download: pdf, Supplementary material pdf, DOI: 10.1073/pnas.1302757110.
  44. C.A. Rozzi, S.M. Falke, N. Spallanzani, A. Rubio, E. Molinari, D. Brida, M. Maiuri, G. Cerullo, H. Schramm, J. Christoffers, and C. Lienau,
    Quantum Coherence Controls the Charge Separation in a Prototypical Artificial Light-Harvesting System. Nat. Commun. 4, 1602 (2013).
    Reprint download: pdf
  45. B. Santra, J. Klimes, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler,
    On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures. J. Chem. Phys. 139, 154702 (2013).
    Reprint download: pdf
  46. B. Schatschneider, J.-J. Liang, A.M. Reilly, N. Marom, G.-X. Zhang, and A. Tkatchenko,
    Electrodynamic Response and Stability of Molecular Crystals. Phys. Rev. B 87, 060104(R) (2013).
    Reprint download: pdf
  47. B. Schatschneider, S. Monaco, A. Tkatchenko, and J.J. Liang,
    Understanding the Structure and Electronic Properties of Molecular Crystals under Pressure: Application of Dispersion Corrected DFT to Oligoacenes. J. Phys. Chem. A 117, 8323-8331 (2013).
    Reprint download: pdf, DOI: 10.1021/jp406573n.
  48. A. Schleife, P. Rinke, and F. Bechstedt, and C.G. Van de Walle,
    Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1−x) S2x Alloys. J. Phys. Chem. C 117, 4189-4193 (2013).
    Reprint download: pdf
  49. R. Schlesinger, Y. Xu, O.T. Hofmann, S. Winkler, J. Frisch, J. Niederhausen, A. Volmer, S. Blumstengel, F. Henneberger, P. Rinke, M. Scheffler, and N. Koch,
    Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor. Phys. Rev. B 87, 155311 (2013).
    Reprint download: pdf
  50. B. Schuler, W. Liu, A. Tkatchenko, N. Moll, G. Meyer, A. Mistry, D. Fox, and L. Gross,
    Adsorption geometry determination of single molecules by atomic force microscopy. Phys. Rev. Lett. 111, 106103 (2013).
    Preprint download: pdf, Supplementary material pdf.
  51. T. Schumann, M. Dubslaff, M.H. Oliveira Jr, M. Hanke, F. Fromm, T. Seyller, L. Nemec, V. Blum, M. Scheffler, J.M. J Lopes, and H. Riechert,
    Structural investigation of nanocrystalline graphene grown on (6√3×6√3) R30°-reconstructed SiC surfaces by molecular beam epitaxy. New J. Phys. 15, 123034 (2013).
    Reprint download: pdf
  52. J. Stähler, O.T. Hofmann, P. Rinke, S. Blumstengel, F. Henneberger, Y. Li, T.F. Heinz,
    Raman study of 2,7-bis(biphenyl-4-yl-)20\'70\'-ditertbutyl-9, 9\'-spirobifluorene adsorbed on oxide surfaces. Chem. Phys. Lett. 584, 74-78 (2013).
    Reprint download: pdf
  53. A. Tkatchenko, A. Ambrosetti, and R.A. DiStasio Jr.,
    Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem. J. Chem. Phys. 138, 074106 (2013).
    Reprint download: pdf
  54. Y. Xu, O.T. Hofmann, R. Schlesinger, S. Winkler, J. Frisch, J. Niederhausen, A. Vollmer, S. Blumstengel, F. Henneberger, N. Koch, P. Rinke, and M. Scheffler,
    Space Charge Transfer in Hybrid Inorganic-Organic Systems. Phys. Rev. Lett. 111, 226802 (2013).
    Reprint download: pdf, Supplementary material: pdf
  55. J. Yu, M. Scheffler, and H. Metiu,
    Oxidative Dehydrogenation of Methane by Isolated Vanadium Oxide Clusters Supported on Au (111) and Ag (111) Surfaces. J. Phys. Chem. C 117, 18475-18483 (2013).
    Reprint download: pdf
  56. I.Y. Zhang, X. Ren, P. Rinke, V. Blum, and M. Scheffler,
    Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New J. Phys. 15, 123033 (2013).
    Reprint download: pdf