Theoretical Atomic-scale Physics

  1. 2004
  2. Published

    Spectroscopic link between adsorption site occupation and local surface chemical reactivity. / Baraldi, A.; Lizzit, S.; Comelli, G.; Kiskinova, M.; Rosei, R.; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 93, No. 4, 2004, p. 046101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2004

  3. 2003
  4. Published

    A direct theoretical approach to the design of super-alloys. / Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: Materialenyt 2, 2003.

    Publication: CommunicationJournal article – Annual report year: 2003

  5. Published

    A simple and realistic model system for studying hydrogen bonds in beta-sheets. / Rossmeisl, Jan; Hinnemann, Berit; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Olsen, Ole H.; Pedersen, Jan T.

    In: Journal of Chemical Physics, Vol. 118, No. 21, 2003, p. 9783-9794.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  6. Published

    Atomic and electronic structure of MoS2 nanoparticles. / Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 67, No. 8, 2003, p. 085410.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  7. Published

    beta-sheet preferences from first principles. / Rossmeisl, Jan; Bækgaard, Iben Sig Buur; Gregersen, Misha Marie; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: Journal of the American Chemical Society, Vol. 125, No. 52, 2003, p. 16383-16386.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  8. Published

    Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110). / Wahlström, E. (Editor); Lopez, Nuria; schaub, R.; Thostrup, P.; Rønnau, A.; Africh, C.; Lægsgaard, E.; Nørskov, Jens Kehlet; Besenbacher, Flemming.

    In: Physical Review Letters, Vol. 90, No. 2, 2003, p. 026101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  9. Published

    Conductance calculations with a wavelet basis set. / Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 67, No. 11, 2003, p. 115404.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  10. Published

    Four-atom period in the conductance of monatomic al wires. / Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Physical Review Letters, Vol. 91, No. 14, 2003, p. 146801.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  11. Published

    Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach. / Ruban, Andrei; Simak, S.I.; Shallcross, S.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 67, No. 21, 2003, p. 214302.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

  12. Published

    Pareto-optimal alloys. / Bligaard, Thomas; Johannesson, Gisli Holmar; Ruban, Andrei; Skriver, Hans Lomholt; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Applied Physics Letters, Vol. 83, No. 22, 2003, p. 4527-4529.

    Publication: Research - peer-reviewJournal article – Annual report year: 2003

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