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. A. Badinski,
    "Electronic correlation calculations of small molecules with quantum Monte Carlo methods". TU Berlin 2004.
    Reprint download: pdf
  2. J. Behler,
    "Dissociation of Oxygen Molecules on the Al(111) Surface". TU Berlin 2004.
    Reprint download: pdf
  3. K. Delaney, P. García-González, A. Rubio, P. Rinke, and R.W. Godby,
    "Comment on "Band-gap problem in semiconductors revisited: Effects of core states and many-body self-consistency". Phys. Rev. Lett. 93, 249701 (2004).
    Reprint download: pdf
  4. E. Duplock, M. Scheffler, and P.J.D. Lindan,
    "Hallmark of perfect graphene". Phys. Rev. Lett. 92, 225502 (2004).
    Reprint download: pdf
  5. K. Fichthorn and M. Scheffler,
    "Nanophysics - A step up to self-assembly". Nature 429, 617-618 (2004).
    Reprint download: pdf
  6. A. Fielicke, A. Kirilyuk, C. Ratsch, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
    "Structure determination of isolated metal clusters via far-infrared spectroscopy". Phys. Rev. Lett. 93, 023401 (2004).
    Reprint download: pdf
  7. C. Friedrich,
    "Geometrische, elektronische und vibronische Eigenschaften der reinen und defektbehafteten V2O5(010)-Oberfläche und deren Wechselwirkung mit Adsorbaten: Theoretische Untersuchungen". FU Berlin 2004.
  8. J. Ireta, J. Neugebauer, and M. Scheffler,
    "On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality". J. Chem. Phys. A 108, 5692-5698 (2004).
    Reprint download: pdf
  9. C. Kolczewski, K. Hermann,
    "Ab initio DFT cluster studies of angle-resolved NEXAFS spectra for differently coordinated oxygen at the V2O5(0 1 0) surface". Surf. Sci. 552, 98-110 (2004).
    Reprint download: pdf
  10. P. Kratzer,
    "Atomistic simulations of processes at surfaces". In: Predictive Simulation of Semiconductor Processing: Status and Challenges. Springer Series in Materials Science, Vol. 72. (Eds.) J. Dabrowski, E.R. Weber. Springer-Verlag Berlin Heidelberg 2004, 39-72. ISBN 3-540-20481-4.
  11. S.M. Lee, S.-H. Lee, and M. Scheffler,
    "Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8x2) ζ surface" (6 pages). Phys. Rev. B 69, 125317 (2004).
    Reprint download: pdf
  12. S. Lorenz, A. Groß, M. Scheffler,
    "Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks". Chem. Phys. Lett. 395, 210-215 (2004); https://doi.org/10.1016/j.cplett.2004.07.076
    Reprint download: pdf

  13. E. Lundgren, J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter, and M. Scheffler,
    "Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures". Phys. Rev. Lett. 92, 046101 (2004).
    Reprint download: pdf
  14. L. Lymperakis, J. Neugebauer, M. Albrecht, T. Remmele, and H.P. Strunk,
    "Strain induced deep electronic states around threading dislocations in GaN". Phys. Rev. Lett. 93, 196401 (2004).
    Reprint download: pdf
  15. L. Mandreoli,
    "Density Based Kinetic Monte Carlo Methods". TU Berlin 2004.
  16. J. Márquez, P. Kratzer, and K. Jacobi,
    "Structure and morphology of the As-rich and the stoichiometric GaAs(114) surface". J. Appl. Phys. 95, 7645-7654 (2004).
  17. R. Püttner, R., C. Kolczewski, M. Martins, A.S. Schlachter, G. Snell, M. Sant\'Anna, J. Viefhaus, K. Hermann, G. Kaindl,
    "The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied σ-type orbitals". Chem. Phys. Lett. 393, 361-366 (2004).
    Reprint download: pdf
  18. E. Penev, P. Kratzer, and M. Scheffler,
    "Atomic structure of the GaAs(001)-c(4 x 4) surface: First-principles evidence for diversity of heterodimer motifs". Phys. Rev. Lett. 93, 146102 (2004).
    Reprint download: pdf
  19. E. Penev, S. Stojkovic, P. Kratzer, and M. Scheffler,
    "Anisotropic diffusion of In adatoms on pseudomorphic InxGa1-xAs(001) films: First-principles total energy calculations" (10 pages). Phys. Rev. B 69, 115335 (2004).
  20. K. Reuter, D. Frenkel, and M. Scheffler,
    "The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics". Phys. Rev. Lett. 93, 116105 (2004).
    Reprint download: pdf
  21. K. Reuter and M. Scheffler,
    "Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics". Appl. Phys. A 78, 793-798 (2004).
    Reprint download: pdf
  22. P. Rinke, K. Delaney, P. García-González, and R.W. Godby,
    "Image states in metal clusters" (5 pages). Phys. Rev. A 70, 063201 (2004).
    Reprint download: pdf
  23. J. Rogal, K. Reuter, and M. Scheffler,
    "Thermodynamic stability of PdO surfaces" (8 pages). Phys. Rev. B 69, 075421 (2004).
    Reprint download: pdf
  24. A.R. Smith, R. Yang, H. Yang, W.R.L. Lambrecht, A. Dick, J. Neugebauer,
    "Aspects of spin-polarized scanning tunneling microscopy at the atomic scale: experiment, theory, and simulation". Surf. Sci. 561, 154-170 (2004).
    Reprint download: pdf
  25. Q. Sun, K. Reuter, and M. Scheffler,
    "Hydrogen adsorption at RuO2(110): Density-functional calculations"(12 pages). Phys. Rev. B 70, 235402 (2004).
    Reprint download: pdf
  26. M. Todorova, K. Reuter, and M. Scheffler,
    "Oxygen overlayers on Pd(111) studied by density functional theory". J. Phys. Chem. B 108, 14477-14483 (2004).
    Reprint download: pdf
  27. M. Todorova,
    "Oxidation of Palladium Surfaces". TU Berlin 2004.
    Reprint download: pdf
  28. R. Tokarz-Sobieraj, R. Grybos, M. Witko, and K. Hermann,
    "Oxygen sites at molybdena and vanadia surfaces: Energetics of the re-oxidation process". Collection of Czechoslovak Chemical Communications 69, 121-140 (2004). ISSN 0010-0765.
  29. H. Wu, M. Hortamani, P. Kratzer, and M. Scheffler,
    "First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001)". Phys. Rev. Lett. 92, 237202 (2004).
    Reprint download: pdf
  30. D.K. Yu and M. Scheffler,
    "First-principles study of low-index surfaces of lead" (8 pages). Phys. Rev. B. 70, 155417 (2004).
    Reprint download: pdf