Center for Atomic-scale Materials Design

  1. 2016
  2. Published
  3. Published

    Electroreduction of N2 to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V – A DFT guide for experiments. / Abghoui, Younes ; Garden, Anna L. ; Howalt, Jakob Geelmuyden; Vegge, Tejs; Skúlason, Egill.

    In: A C S Catalysis, Vol. 6, 2016, p. 635–646.

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

  4. 2015
  5. E-pub ahead of print

    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), 2015.

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

  6. Published

    Ab Initio Thermodynamic Modeling of Electrified Metal-Oxide Interfaces : Consistent Treatment of Electronic and Ionic Chemical Potentials. / Zeng, Zhenhua; Hansen, Martin Hangaard; Greeley, Jeff; Rossmeisl, Jan; Björketun, Mårten.

    In: W S S A Meeting Abstracts (Online), Vol. MA2015-01, No. 31, 201786, 2015.

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

  7. Published

    Accelerated DFT-Based Design of Materials for Ammonia Storage. / Jensen, Peter Bjerre; Bialy, Agata ; Blanchard, Didier; Lysgaard, Steen; Reumert, Alexander K. ; Quaade, Ulrich J.; Vegge, Tejs.

    In: Chemistry of Materials, Vol. 27, No. 13, 2015, p. 4552–4561.

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

  8. Published
  9. Published
  10. Published

    A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides. / Xu, Zhongnan; Rossmeisl, Jan; Kitchin, John R.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, No. 9, 2015, p. 4827-4833.

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

  11. Published

    Anharmonic stabilization and band gap renormalization in the perovskite CsSnI3. / Patrick, Christopher; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer.

    In: Physical Review B, Vol. 92, No. 20, 201205, 2015.

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

  12. Published
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