Center for Atomic-scale Materials Design

  1. 2015
  2. Published

    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, Vol. 25, No. 2, 2015, p. 184–192.

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

  3. Published

    Single-Molecule Electrochemical Transistor Utilizing a Nickel-Pyridyl Spinterface. / Brooke, Richard J.; Jin, Chengjun; Szumski, Doug S.; Nichols, Richard John; Mao, Bing-Wei; Thygesen, Kristian Sommer; Schwarzacher, Walther.

    In: Nano Letters, Vol. 15, No. 1, 2015, p. 275-280.

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

  4. 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

  5. Published
  6. 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

  7. Published

    Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses. / Canton, Sophie E.; Kjær, Kasper S.; Vankó, György; Brandt van Driel, Tim; Dohn, Asmus Ougaard; Adachi, Shin-ichi; Bordage, Amélie; Bressler, Christian; Chabera, Pavel; Christensen, Morten; Dohn, Asmus Ougaard; Galler, Andreas; Gawelda, Wojciech; Gosztola, David; Haldrup, Kristoffer; Harlang, Tobias; Liu, Yizhu; Møller, Klaus Braagaard; Németh, Zoltán; Nozawa, Shunsuke ; Pápai, Mátyás ; Sato, Tokushi; Sato, Takahiro; Suarez-Alcantara, Karina ; Togashi, Tadashi; Tono, Kensuke ; Uhlig, Jens; Vithanage, Dimali A.; Wärnmark, Kenneth; Yabashi, Makina; Zhang, Jianxin; Sundström, Villy; Nielsen, Martin Meedom.

    In: Nature Communications, Vol. 6, 6359, 2015.

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

  8. 2014
  9. Published
  10. Published
  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. Published
  18. Published

    Computational Design of New Materials for Ammonia Storage. / Jensen, Peter Bjerre; Vegge, Tejs (Supervisor); Quaade, Ulrich.

    Department of Energy Conversion and Storage, Technical University of Denmark, 2014. 137 p.

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

  19. 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

  20. Published
  21. 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

  22. 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

  23. Published
  24. Published
  25. Published
  26. Published

    Electrochemical Control of Single-Molecule Conductance by Fermi- Level Tuning and Conjugation Switching. / Baghernejad, Masoud; Zhao, Xiaotao; Ørnsø, Kristian Baruël; Füeg, Michael; Moreno-García, Pavel; Rudnev, Alexander V.; Kaliginedi, Veerabhadrarao; Vesztergom, Soma; Huang, Cancan; Hong, Wenjing; Broekmann, Peter; Wandlowski, Thomas; Thygesen, Kristian Sommer; Bryce, Martin R.

    In: Journal of the American Chemical Society, Vol. 136, No. 52, 2014, p. 17922-17925.

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

  27. 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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