Theoretical atomic scale design

  1. 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

  2. Published

    Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides. / Siahrostami, Samira; Vojvodic, Aleksandra.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, No. 2, 2015, p. 1032-1037.

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

  3. Published

    New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations. / Castelli, Ivano Eligio; Hüser, Falco; Pandey, Mohnish; Li, Hong; Thygesen, Kristian Sommer; Seger, Brian; Jain, Anubhav; Persson, Kristin A.; Ceder, Gerbrand; Jacobsen, Karsten Wedel.

    In: Advanced Energy Materials, 2014, p. 1400915.

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

  4. Published

    On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. / Falsig, Hanne; Shen, Juan; Khan, Tuhin Suvra; Guo, Wei; Jones, Glenn; Dahl, Søren; Bligaard, Thomas .

    In: TOPICS IN CATALYSIS, Vol. 57, No. 1-4, 2014, p. 80-88.

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

  5. Published

    H2 production through electro-oxidation of SO2 : identifying the fundamental limitations. / Kriek, Roelof J.; Rossmeisl, Jan; Siahrostami, Samira; Björketun, Mårten.

    In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 16, No. 20, 2014, p. 9572-9579.

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

  6. Published

    Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. / Lysgaard, Steen; Landis, David Dominic; Bligaard, Thomas ; Vegge, Tejs.

    In: Topics in Catalysis, Vol. 57, No. 1-4, 2014, p. 33-39.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  7. Published
  8. Published
  9. Published

    Plasmons in metallic monolayer and bilayer transition metal dichalcogenides. / Andersen, Kirsten; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 88, No. 15, 2013, p. 155128.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  10. Published

    Visualizing hybridized quantum plasmons in coupled nanowires : From classical to tunneling regime. / Andersen, Kirsten; Jensen, Kristian Lund; Mortensen, N. Asger; Thygesen, Kristian Sommer.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 87, No. 23, 2013, p. 235433.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

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