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. H. Appel and E.K.U. Gross,
    "Time-dependent natural orbitals and occupation numbers" (5 pages). Europhys. Lett. 92, 23001 (2010).
    Reprint download: pdf
  2. C. Attaccalite, L. Wirtz, M. Lazzeri, F. Mauri, and A. Rubio,
    "Doped graphene as tunable electron-phonon coupling material". Nano Lett. 10, 1172-1176 (2010).
    Reprint download: pdf
  3. F. Axmann,
    "Ab initio modeling of physisorption at metal surfaces". FU Berlin, 2010.
    Reprint download: pdf
  4. P. Ayala, R. Arenal, A. Loiseau, A. Rubio, and T. Pichler,
    "The physical and chemical properties of heteronanotubes". Rev. Mod. Phys. 82, 1843-1885 (2010).
    Reprint download: pdf
  5. P. Ayala, R. Arenal, M.H. Rümmeli, A. Rubio, and T. Pichler,
    "The doping of carbon nanotubes with nitrogen and their potential applications". Carbon 48, 575-586 (2010).
    Reprint download: pdf
  6. C. Carbogno, J. Behler, K. Reuter, and A. Gross,
    "Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study" (12 pages). Phys.Rev. B 81, 035410 (2010).
    Reprint download: pdf
  7. M. Corso, M.J. Verstraete, F. Schiller, M. Ormaza, L.Fernández, T. Greber, M. Torrent, A. Rubio, and J.E. Ortega,
    "Rare-earth surface alloying: A new phase for GdAu2". Phys. Rev. Lett. 105, 016101 (2010).
    Reprint download: pdf
  8. P. Cudazzo, C. Attaccalite, I.V. Tokatly, and A. Rubio,
    "Strong charge-transfer excitonic effects and the Bose-Einstein exciton condensate in graphane". Phys. Rev. Lett. 104, 226804 (2010).
    Reprint download: pdf
  9. X.Y. Cui, D.J. Carter, M. Fuchs, B. Delley, S.H. Wei, A.J. Freeman, and C. Stampfl,
    "Continuously tunable band gap inGaN/AlN (0001) superlattices via built-in electric field" (5 pages). Phys. Rev. B 81, 155301 (2010).
    Reprint download: pdf
  10. K. DeBlauwe, D.J. Mowbray, Y. Miyata, P. Ayala, H. Shiozawa, A. Rubio, P. Hoffmann, H. Kataura, and T. Pichler,
    "Combined experimental and ab initio study of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality". Phys. Rev. B 82, 125444 (2010).
    Reprint download: pdf
  11. M. Förstel, M. Mucke, T. Arion, T. Lischke, S. Barth, V. Ulrich, G. Öhrwall, O. Björneholm, U. Hergenhahn, and A.M. Bradshaw,
    "Observation of electronic energy bands in argon clusters" (6 pages). Phys. Rev. B 82, 125450 (2010).
    Reprint download: pdf
  12. C. Gahl, R. Schmidt, D. Brete, E.R. McNellis, W. Freyer, R. Carley, K. Reuter, and M. Weinelt,
    "Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols". J. Am. Chem. Soc. 132,1831-1838 (2010).
    Reprint download: pdf
  13. J.M. García-Lastra, P.L. Cook, F.J. Himpsel, and A. Rubio,
    "Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins". J. Chem. Phys. 133, 151103 (2010).
    Reprint download: pdf
  14. J.M. García-Lastra, D.J. Mowbray, K.S. Thygesen, A. Rubio, and K.W. Jacobsen,
    "Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes". Phys. Rev. B 81, 245429 (2010).
    Reprint download: pdf
  15. M. Gatti, I.V. Tokatly, and A. Rubio,
    "Sodium: A charge-transfer insulator at high pressures". Phys. Rev. Lett. 104, 216404 (2010).
    Reprint download: pdf
  16. L.M. Ghiringhelli and E.J. Meijer,
    "Liquid Carbon: Freezing Line and Structure near Freezing". In: Computer-based modeling of novel carbon systems (other than nanotubes) and their properties. (Eds.) A. Fasolino and L. Colombo. Springer 2010, p. 1-36.
    Reprint download: pdf
  17. H. Guhl, W. Miller, and K. Reuter,
    "Oxygen adatoms at SrTiO3(001): A density-functional theory study". Surf. Sci. 604, 372–376 (2010).
    Reprint download: pdf
  18. H. Guhl, W. Miller, and K. Reuter,
    "Water adsorption and dissociation on SrTiO3(001) revisited: A density functional theory study" (8 pages). Phys.Rev. B 81, 155455 (2010).
    Reprint download: pdf
  19. H. Guhl,
    "Density functional theory study of oxygen and water adsorption on SrTiO3(001)". HU Berlin, 2010.
    Reprint download: pdf
  20. T. Hammerschmidt, P. Kratzer, and M. Scheffler,
    "Erratum: Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots" Phys. Rev. B 77, 235303 (2008) (2 pages). Phys. Rev. B 81, 159905(E) (2010).
    Reprint download: pdf
  21. S.J. Hashemifar, P. Kratzer, M. Scheffler,
    "Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study" (8 pages). Phys. Rev. B 82, 214417 (2010).
    Reprint download: pdf
  22. P. Havu, V. Blum, V. Havu, P. Rinke, and M. Scheffler,
    "Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory" (4 pages). Phys. Rev. B 82, 161418(R) (2010) .
    Reprint download: pdf
    Supplementary material - Methodological aspects and detailed comparisonof reconstruction geometry to literature: pdf
    Selected for Virtual Journal of Nanoscale Science andTechnology 22, Issue 19 (November 1, 2011).
  23. N. Helbig, I.V. Tokatly, and A. Rubio,
    "Physical meaning of the natural orbitals: Analysis of exactly solvable models". Phys. Rev. A 81, 022504 (2010).
    Reprint download: pdf
  24. K. Hermann,
    "Crystallography and Surface Structure". Wiley-VCH, Weinheim, 2010, ISBN 978-3-527-41012-5.
  25. M. Hoffmann,
    "CO oxidation on palladium using multi-lattice kinetic Monte Carlo". FU Berlin, 2010.
    Reprint download: pdf
  26. J. Jelic, K. Reuter, and R. Meyer,
    "The role of surface oxides in NOx storage reduction catalysts". ChemCatChem 2, 658-660 (2010).
    Reprint download: pdf
  27. H. Jiang, R.I. Gomez-Abal, P. Rinke, and M. Scheffler,
    "Electronic band structure of zirconia and hafnia polymorphs from the GW perspective" (9 pages). Phys. Rev. B 81, 085119 (2010).
    Reprint download: pdf
  28. H. Jiang, H., R.I. Gomez-Abal, P. Rinke, and M. Scheffler,
    "First-principles modeling of localized d states with the GW@LDA+U approach" (16 pages). Phys. Rev. B 82, 045108 (2010).
    Reprint download: pdf
  29. N.N. Lathiotakis, S. Sharma, N. Helbig, J.K. Dewhurst, M.A.L. Marques, F. Eich, T. Baldsiefen, A. Zacarias, E.K.U. Gross,
    "Discontinuities of the chemical potential in reduced density matrix functional theory". Z. Phys. Chem. 224, 467-480 (2010).
    Reprint download: pdf
  30. F. Li, F. Allegretti, S. Surnev, F.P. Netzer, Y. Zhang, W.-B. Zhang, and K. Reuter,
    "Oxygen adsorption on stepped Pd(100) surfaces". Surf. Sci. 604,1813-1819 (2010).
    Reprint download: pdf
  31. N. Marom, J. Bernstein, J. Garel, A. Tkatchenko, E. Joselevich, L. Kronik, and O. Hod,
    "Stacking and registry effects in layered materials: The case of hexagonal boron nitride" (4 pages). Phys. Rev. Lett. 105, 046801 (2010).
    Reprint download: pdf
  32. N. Marom, A. Tkatchenko, M. Scheffler, and L. Kronik,
    "Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers". J.Chem. Theory Comput. 6, 81-90 (2010).
    Reprint download: pdf
  33. S. Matera and K. Reuter,
    "Transport limitations and bistability for in situ CO oxidation at RuO2(110): First-principles based multiscale modeling" (13 pages). Phys. Rev. B 82, 085446 (2010).
    Reprint download: pdf
  34. S. Matera,
    "A First-principles based multiscale approach from the electronic to the continuum regime: CO oxidation at RuO2(110)". TU Berlin, 2010.
    Reprint download: pdf
  35. E. McNellis, C. Bronner, J. Meyer, M. Weinelt, P. Tegeder, and K. Reuter,
    "Azobenzene versus 3,3’,5,5’-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups". Phys. Chem. Chem. Phys. 12, 6404-6412 (2010).
    Reprint download: pdf
  36. E. McNellis, G. Mercurio, S. Hagen, F. Leyssner, J. Meyer, S. Soubatch, M. Wolf, K. Reuter, P. Tegeder, F.S. Tautz,
    "Bulky spacer groups - A valid strategy to control the coupling of functional molecules to surfaces?". Chem. Phys. Lett. 499, 247-249 (2010).
    Reprint download: pdf
  37. E. McNellis,
    "First-principles modeling of molecular switches at surfaces". FU Berlin, 2010.
    Reprint download: pdf
  38. G. Mercurio, E.R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F.S. Tautz, and K. Reuter,
    "Structure and energetics of azobenzene on Ag(111): Benchmarking semiempirical dispersion correction approaches" (4 pages). Phys. Rev. Lett. 104, 036102 (2010).
    Reprint download: pdf
  39. A. Michaelides and M. Scheffler,
    "An introduction to the theory of metal surfaces". To appear in: Textbook of Surface and Interface Science, Vol. I. (Ed.) K. Wandelt, Wiley-VCH (2010).
    Preprint download: pdf
  40. D.J. Mowbray, J.M. García-Lastra, K.S. Thygesen, A. Rubio, and K.W. Jacobsen,
    "Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes". Phys. Stat. Sol. B 247, 2678-2682 (2010).
    Reprint download: pdf
  41. M. Mucke, M. Braune, S. Barth, M. Förstel, T. Lischke, V. Ulrich, T. Arion, U. Becker, A. Bradshaw, and U. Hergenhahn,
    "A hitherto unrecognized source of low-energy electrons in water". Nature Physics 6, 143-146 (2010).
    Preprint download: pdf
  42. N. Mulakaluri, R. Pentcheva, and M. Scheffler,
    "Coverage-dependent adsorption mode of water on Fe3O4(001): Insights from first principles calculations". J. Phys. Chem. C 114, 11148–11156 (2010).
    Reprint download: pdf
  43. P. Myrach, N. Nilius, S. Levchenko, A. Gonchar, T. Risse, K.-P. Dinse, L.A. Boatner, W. Frandsen, R. Horn, H.-J. Freund, R. Schlögl, and M. Scheffler,
    "Temperature-dependent morphology, magnetic, and optical properties of Li-doped MgO". ChemCatChem 2, 854-862 (2010).
    Reprint download: pdf
  44. N. Ohmer,
    "Stability of bulk and surface ruthenium nitrogen and hydrogen structures: A first-principles atomistic thermodynamics study" Carl von Ossietzky Universität Oldenburg, 2010.
    Preprint download: pdf
  45. S. Piccinin, N.L. Nguyen, C. Stampfl, and M. Scheffler,
    "First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles". J. Mater. Chem. 20, 10521-10527 (2010).
    Reprint download: pdf
  46. S. Piccinin, S. Zafeiratos, C. Stampfl, T.W. Hansen, M. Hävecker, D. Teschner, V.I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schlögl, and M. Scheffler,
    "Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation" (4 pages). Phys. Rev. Lett. 104, 035503 (2010).
    Reprint download: pdf
  47. M. Rieger,
    "First-principles based models for lateral interactions of adsorbates". FU Berlin, 2010.
    Reprint download: pdf
  48. M. Rossi, V. Blum, P. Kupser, G. von Helden, F. Bierau, K. Pagel, G. Meijer, and M. Scheffler,
    "Secondary structure of Ac-Alan-LysH+ polyalanine peptides (n=5,10,15) in vacuo: Helical or not?". J. Phys. Chem. Lett. 1, 3465-3470 (2010).
    Reprint download: pdf
    Supplementary material - Detailed development of the H-bond network ofAc-Ala15-LysH+ during our AIMD simulation: pdf
    A movie can be found at Ala15-unfolding
  49. A. Rubio,
    "Hybridized Graphene: Nanoscale patchworks". Nat. Mat. 10, 379-380 (2010).
    Reprint download: pdf
  50. A.G. Sanfilippo,
    "An ab-initio study of bilayer graphene using higher order quantum chemical methods". FU Berlin, 2010.
  51. B. Santra,
    "Density-functional theory exchange-correlation functionals for hydrogen bonds in water". TU Berlin, 2010.
    Reprint download: pdf <-- pub end -->!
  52. X.-R. Shi, J. Wang, and K. Hermann,
    "Theoretical cluster studies on the catalytic sulfidation of MoO3". J. Phys. Chem. C 114, 6791-6801 (2010).
    Reprint download: pdf
  53. X.-R. Shi, J. Wang, and K. Hermann,
    "CO and NO adsorption and dissociation at the B-Mo2C(0001) surface: A density functional theory study". J. Phys. Chem. C 114,13630-13641 (2010).
    Reprint download: pdf
  54. X.-R. Shi, R.Q. Zhang, C. Minot, K. Hermann, M.A. Van Hove, W. Wang, and N. Lin,
    "Complex molecules on a flat metal surface: Large distortions induced by chemisorption can make physisorption energetically more favorable". J. Phys. Chem. Lett. 1,2974-2979 (2010).
    Reprint download: pdf
  55. A. Tkatchenko, L. Romaner, O.T. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler,
    "Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces". MRS Bulletin 35, 435-442 (2010).
    Reprint download: pdf
  56. M.A. Van Hove, K. Hermann, P.R. Watson, D.P. Woodruff, S.Y. Tong, R.D. Diehl, K. Heinz, C. Minot, and H. Tochihara,
    "A standard format for reporting atomic positions: Further needs and options". Surf. Sci. 604, 1544–1547 (2010).
    Reprint download: pdf
  57. F.D. Vila, D.A. Strubbe, Y. Takimoto, X. Andrade, A. Rubio, S.G. Louie, and J.J. Rehr,
    "Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids". J. Chem. Phys. 133, 034111 (2010).
    Reprint download: pdf
  58. O.A. von Lilienfeld and A. Tkatchenko,
    "Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids" (11 pages). J. Chem. Phys. 132, 234109 (2010).
    Reprint download: pdf
  59. A. Willand, M. Gramzow, S.A. Ghasemi, L. Genovese, T. Deutsch, K. Reuter, and S. Goedecker,
    "Structural metastability of endohedral silicon fullerenes" (4 pages). Phys. Rev. B 81, 201405(R) (2010).
    Reprint download: pdf
  60. H. Wu, A. Stroppa, S. Sakong, S. Picozzi, M. Scheffler, and P. Kratzer,
    "Magnetism in C or N-doped MgO and ZnO: A density-functional study of impurity pairs" (4 pages). Phys. Rev. Lett. 105, 267203 (2010).
    Reprint download: pdf
  61. Q. Yan, P. Rinke, M. Scheffler, and C.G. Van de Walle,
    "Role of strain in polarization switching in semipolar InGaN/GaN quantum wells" (3 pages). Appl. Phys. Lett. 97, 181102 (2010).
    Reprint download: pdf
  62. M. Yoon and D. Tománek,
    "Equilibrium structure of ferrofluid aggregates" (6 pages). J. Phys.: Condens. Matter 22, 455105 (2010).
    Reprint download: pdf



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