Center for Atomic-scale Materials Design

  1. 2014
  2. Published

    Assessing the reliability of calculated catalytic ammonia synthesis rates. / Medford, Andrew James; Wellendorff, Jess; Vojvodic, Aleksandra; Studt, Felix; Abild-Pedersen, Frank; Jacobsen, Karsten Wedel; Bligaard, Thomas ; Nørskov, Jens K.

    In: Science, Vol. 345, No. 6193, 2014, p. 197-200.

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

  3. Published

    Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion. / Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Topics in Catalysis, Vol. 57, No. 1-4, 2014, p. 265-272.

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

  4. Published
  5. Published

    Cross-conjugation and quantum interference: a general correlation?. / Valkenier, Hennie; Guedon, Constant M.; Markussen, Troels; Thygesen, Kristian Sommer; van der Molen, Sense J.; Hummelen, Jan C.

    In: Physical Chemistry Chemical Physics, Vol. 16, No. 2, 2014, p. 653-662.

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

  6. Published

    Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J.; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 16, 2014, p. 19732-19740.

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

  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
  9. Published
  10. Published

    Dynamical image-charge effect in molecular tunnel junctions : Beyond energy level alignment. / Jin, Chengjun; Thygesen, Kristian Sommer.

    In: PHYSICAL REVIEW B, Vol. 89, No. 4, 2014, p. 041102.

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

  11. Published

    Elucidating the activity of stepped Pt single crystals for oxygen reduction. / Bandarenka, Aliaksandr S.; Hansen, Heine Anton; Rossmeisl, Jan; Stephens, Ifan.

    In: Physical Chemistry Chemical Physics, Vol. 16, No. 27, 2014, p. 13625-13625.

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

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