Center for Atomic-scale Materials Design

  1. 2015
  2. 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

  3. 2014
  4. Published
  5. Published
  6. Published

    Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory. / Olsen, Thomas; Thygesen, Kristian Sommer.

    In: PHYSICAL REVIEW LETTERS, Vol. 112, No. 20, 2014, p. 203001.

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

  7. 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

  8. Published

    Bandgap calculations and trends of organometal halide perovskites. / Castelli, Ivano Eligio; García Lastra, Juan Maria; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: A P L Materials, Vol. 2, No. 8, 2014, p. 081514-1 - 081514-7.

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

  9. 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

  10. Published

    Comment on Y. Couder and E. Fort. / Andersen, Anders Peter; Madsen, Jacob; Reichelt, Christian Günther; Ahl, Sonja Rosenlund; Lautrup, Benny; Ellegaard, Clive Sigurd; Levinsen, Mogens; Bohr, Tomas.

    In: Arxiv.org: Physics, No. arXiv:1405.0466v1, 2014.

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

  11. Published
  12. 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

  13. 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

  14. 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

  15. Published
  16. Published
  17. 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

  18. 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

  19. Published
  20. Published

    Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers. / Calle-Vallejo, Federico; Martinez, Jose I.; García Lastra, Juan Maria; Sautet, Philippe; Loffreda, David.

    In: Angewandte Chemie (International Edition), Vol. 53, No. 32, 2014, p. 8316-8319.

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

  21. Published

    Formic Acid Oxidation at Platinum-Bismuth Clusters. / Lovic, J. D.; Stevanovic, S. I.; Tripkovic, D. V.; Tripkovic, Vladimir; Stevanovic, R. M.; Popovic, K. Dj.; Jovanovic, V. M.

    In: Electrochemical Society. Journal, Vol. 161, No. 9, 2014, p. H547-H554.

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

  22. Published
  23. Published

    Insight into the Effect of Sn on CO and Formic Acid Oxidation at PtSn Catalysts. / Stevanović, S.; Tripković, D.; Tripkovic, Vladimir; Minić, D.; Gavrilović, A.; Tripković, A.; Jovanović, V. M.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 118, No. 1, 2014, p. 20278-289.

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

  24. Published

    Intermetallic Alloys as CO Electroreduction Catalysts-Role of Isolated Active Sites. / Karamad, Mohammadreza; Tripkovic, Vladimir; Rossmeisl, Jan.

    In: A C S Catalysis, Vol. 4, No. 7, 2014, p. 2268-2273.

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

  25. 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

  26. E-pub ahead of print

    Nanoconfined LiBH4 as a Fast Lithium Ion Conductor. / Blanchard, Didier; Nale, Angeloclaudio ; Sveinbjörnsson, Dadi Þorsteinn; Eggenhuisen, Tamara M. ; Verkuijlen, Margriet H. W. ; Suwarno, Dr.; Vegge, Tejs; Kentgens, Arno P. M. ; Jongh, Petra E. de .

    In: Advanced Functional Materials, 2014.

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

  27. 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

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