Theoretical Atomic-scale Physics

  1. 2005
  2. Published

    Stretching dependence of the vibration modes of a single-molecule Pt-H-2-Pt bridge. / Djukic, D.; Thygesen, Kristian Sommer; Untiedt, C.; Smit, R.H.M.; Jacobsen, Karsten Wedel; Ruitenbeek, J.M. van.

    In: Physical Review B Condensed Matter, Vol. 71, No. 16, 2005, p. 161402.

    Publication: Research - peer-reviewJournal article – Annual report year: 2005

  3. Published

    Trends in the exchange current for hydrogen evolution. / Nørskov, Jens Kehlet; Bligaard, Thomas; Logadottir, Ashildur; Kitchin, J.R.; Chen, J.G.; Pandelov, S.; Stimming, U.

    In: Journal of The Electrochemical Society, Vol. 152, No. 2, 2005, p. J23-J26.

    Publication: Research - peer-reviewJournal article – Annual report year: 2005

  4. 2004
  5. Published

    Atomic and magnetic configurational energetics by the generalized perturbation method. / Ruban, Andrei V.; Shallcross, Sam; Simak, S.I.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 70, No. 12, 2004, p. 125115.

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

  6. Published

    Bayesian ensemble approach to error estimation of interatomic potentials. / Frederiksen, Søren Lund; Jacobsen, Karsten Wedel; Brown, K.S.; Sethna, J.P.

    In: Physical Review Letters, Vol. 93, No. 16, 2004, p. 165501.

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

  7. Published
  8. Published

    Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals. / Kitchin, J. R.; Nørskov, Jens Kehlet; Barteau, M. A.; Chen, J. G.

    In: Journal of Chemical Physics, Vol. 120, No. 21, 2004, p. 10240-10246.

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

  9. Published

    Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces. / Kitchin, J.R.; Nørskov, Jens Kehlet; Barteau, M.A.; Chen, J.G.

    In: Physical Review Letters, Vol. 93, No. 15, 2004, p. 156801.

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

  10. Published

    Simulation of Cu-Mg metallic glass: Thermodynamics and structure. / Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel.

    In: Physical Review B Condensed Matter, Vol. 69, No. 14, 2004, p. 144205.

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

  11. 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

  12. 2003
  13. 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

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