Center for Atomic-scale Materials Design

  1. 2015
  2. Published

    Towards first principles modeling of electrochemical electrode-electrolyte interfaces. / Nielsen, Malte; Björketun, Mårten; Hansen, Martin Hangaard; Rossmeisl, Jan.

    In: Surface Science, Vol. 631, 2015, p. 2-7.

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

  3. Published

    Solid solution barium–strontium chlorides with tunable ammonia desorption properties and superior storage capacity. / Bialy, Agata ; Jensen, Peter Bjerre; Blanchard, Didier; Vegge, Tejs; Quaade, Ulrich J.

    In: Journal of Solid State Chemistry, Vol. 221, 2015, p. 32–36.

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

  4. 2014
  5. Published
  6. Published
  7. Published

    Designing New Materials for Ammonia Storage Using Density Functional Theory and Genetic Algorithms. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J.; Vegge, Tejs.

    2014. Abstract from International Discussion on Hydrogen Energy and Applications, Nantes, France.

    Publication: Research - peer-reviewConference abstract for conference – Annual report year: 2014

  8. Published

    Understanding the Oxygen Reduction Reaction on a Y/Pt(111) Single Crystal. / Ulrikkeholm, Elisabeth Therese; Johansson, Tobias Peter; Malacrida, Paolo; Vej-Hansen, Ulrik Grønbjerg; Hernandez-Fernandez, Patricia; Friebel, Daniel; Nilsson, Anders; Rossmeisl, Jan; Stephens, Ifan Erfyl Lester; Chorkendorff, Ib.

    Proceedings of 225th ECS Meeting. Vol. MA2014-01 2014. p. MA2014-01 902 (ECS Meeting Abstracts ).

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2014

  9. Published
  10. Published

    Computational Design of New Materials for Ammonia Storage. / Jensen, Peter Bjerre; Vegge, Tejs (Supervisor); Quaade, Ulrich.

    Department of Energy Conversion and Storage, Technical University of Denmark, 2014. 137 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2014

  11. Published
  12. Published

    mBEEF : An accurate semi-local Bayesian error estimation density functional. / Wellendorff, Jess; Lundgård, Keld Troen; Jacobsen, Karsten Wedel; Bligaard, Thomas .

    In: The Journal of Chemical Physics, Vol. 140, No. 14, 2014, p. 144107.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

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