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

  12. Published
  13. 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

  14. 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

  15. Published
  16. Published

    Selective poisoning of Li-air batteries for increased discharge capacity. / Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs.

    In: R S C Advances, Vol. 4, No. 30, 2014, p. 15671-15674.

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

  17. Published

    Sharp Lines Due to Cr3+ and Mn2+ Impurities in Insulators: Going Beyond the Usual Tanabe−Sugano Approach. / García Lastra, Juan Maria; García-Fernández, P.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 118, No. 12, 2014, p. 2377-2384.

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

  18. Published

    Temperature effects on quantum interference in molecular junctions. / Markussen, Troels; Thygesen, Kristian Sommer.

    In: PHYSICAL REVIEW B, Vol. 89, No. 8, 2014, p. 085420.

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

  19. Published
  20. Published

    Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001). / Medford, Andrew James; Sehested, Jens; Rossmeisl, Jan; Chorkendorff, Ib; Studt, Felix; Nørskov, Jens K.; Moses, Poul Georg.

    In: Journal of Catalysis, Vol. 309, 2014, p. 397-407.

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

  21. Published
  22. Published
  23. 2013
  24. Published
  25. Published

    Carbon nanotubes as heat dissipaters in microelectronics. / Pérez Paz, Alejandro; García-Lastra, Juan María; Markussen, Troels; Thygesen, Kristian Sommer; Rubio, Angel.

    In: The European Physical Journal B, Vol. 86, No. 5, 234, 2013, p. 1-14.

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

  26. Published

    Computational analysis of gas-solid interactions in materials for energy storage and conversion. / Lysgaard, Steen; Vegge, Tejs (Main supervisor); Bligaard, Thomas (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 137 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2013

  27. Published

    Computational Approach to Electron Charge Transfer Reactions. / Jónsson, Elvar Örn; Jacobsen, Karsten Wedel (Main supervisor); Thygesen, Kristian Sommer (Supervisor); Ulstrup, Jens (Supervisor).

    Department of Physics, Technical University of Denmark, 2013. 241 p.

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

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