Department of Physics

  1. Published

    Ab initio calculations of partial molar properties in the single-site approximation. / Ruban, Andrei; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 14, 1997, p. 8801-8807.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  2. E-pub ahead of print
  3. Published

    Ab initio charge analysis of pure and hydrogenated perovskites. / Bork, Nicolai Christian; Bonanos, Nikolaos; Rossmeisl, Jan; Vegge, Tejs.

    In: Journal of Applied Physics, Vol. 109, No. 3, 2011, p. 033702.

    Publication: Research - peer-reviewJournal article – Annual report year: 2011

  4. Published

    Ab initio Defect Energetics in LaBO3 Perovskite Solid Oxide Fuel Cell Materials. / Lee, Yueh-Lin; Morgan, Dane; Kleis, Jesper; Rossmeisl, Jan.

    In: E C S Transactions, Vol. 25, No. 2, 2009, p. 2761-2767.

    Publication: Research - peer-reviewConference article – Annual report year: 2009

  5. Published

    Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport. / Hinsche, Nicki Frank; Rittweger, Florian; Hölzer, Martin; Zahn, Peter; Ernst, Arthur; Mertig, Ingrid.

    In: Physica Status Solidi. A: Applications and Materials Science (Print), Vol. 213, No. 3, 2016, p. 672–683.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  6. Published

    Ab initio energetics of LaBO3(001) (B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes. / Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan; Morgan, Dane.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 22, 2009, p. 224101.

    Publication: Research - peer-reviewJournal article – Annual report year: 2009

  7. Published

    Ab initio full charge-density study of the atomic volume of α-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu. / Vitos, Levente; Kollár, J.; Skriver, Hans Lomholt.

    In: Physical Review B Condensed Matter, Vol. 55, No. 8, 1997, p. 4947-4952.

    Publication: Research - peer-reviewJournal article – Annual report year: 1997

  8. Published

    Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states. / Kreitmeir, M.; Bertagnolli, H.; Mortensen, Jens Jørgen; Parrinello, M.

    In: Journal of Chemical Physics, Vol. 118, No. 8, 2003, p. 3639-3645.

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

  9. Published
  10. Published

    Ab initio potential for solids. / Chetty, N.; Stokbro, Kurt; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Physical Review B Condensed Matter, Vol. 46, No. 7, 1992, p. 3798-3809.

    Publication: Research - peer-reviewJournal article – Annual report year: 1992

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