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

    Beyond the volcano limitations in electrocatalysis - oxygen evolution reaction. / Halck, Niels Bendtsen; Petrykin, Valery; Krtil, Petr; Rossmeisl, Jan.

    In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 16, No. 27, 2014, p. 13682-13688.

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

  10. 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

  11. 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

  12. Published
  13. 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

  14. 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

  15. 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

  16. Published
  17. Published
  18. 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

  19. 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

  20. Published
  21. 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

  22. 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

  23. Published
  24. 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

  25. 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. 278-289.

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

  26. 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

  27. 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

  28. 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

  29. 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

  30. Published
  31. Published
  32. Published
  33. Published

    Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction. / Johansson, Tobias Peter; Ulrikkeholm, Elisabeth Therese; Hernandez-Fernandez, Patricia; Malacrida, Paolo; Hansen, H. A.; Bandarenka, A. S.; Nørskov, J. K.; Rossmeisl, Jan; Stephens, Ifan; Chorkendorff, Ib.

    In: TOPICS IN CATALYSIS, Vol. 57, No. 1-4, 2014, p. 245-254.

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

  34. 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

  35. 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

  36. Published
  37. Published
  38. Published
  39. 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

  40. Published
  41. 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

  42. Published
  43. Published

    Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution. / Karlsson, Rasmus K. B.; Hansen, Heine Anton; Bligaard, Thomas ; Cornell, Ann; Pettersson, Lars G. M.

    In: Electrochimica Acta, Vol. 146, 2014, p. 733-740.

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

  44. Published
  45. 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

  46. 2013
  47. Published
  48. 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

  49. 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

  50. 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

  51. Published

    Computational Design and Characterization of New Battery Materials. / Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs (Main supervisor); Rossmeisl, Jan (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 144 p.

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

  52. Published

    Computational Screening of Materials for Water Splitting Applications. / Castelli, Ivano Eligio; Jacobsen, Karsten Wedel (Main supervisor); Thygesen, Kristian Sommer (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 204 p.

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

  53. Published

    Density functional theory studies of transition metal nanoparticles in catalysis. / Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua; Chun, Hee-Joon; Clayborne, Andre; Li, Lin; Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Larsen, Ask Hjorth; Kleis, Jesper; Jacobsen, Karsten Wedel; Romero, Nichols.

    In: Abstracts of Papers of the American Chemical Society, Vol. 246, 2013, p. -.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2013

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