Center for Atomic-scale Materials Design

  1. 2015
  2. E-pub ahead of print

    Accelerated DFT-Based Design of Materials for Ammonia Storage. / Jensen, Peter Bjerre; Bialy, Agata ; Blanchard, Didier; Lysgaard, Steen; Reumert, Alexander K. ; Quaade, Ulrich J.; Vegge, Tejs.

    In: Chemistry of Materials, 2015.

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

  3. E-pub ahead of print
  4. Published
  5. Published

    A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides. / Xu, Zhongnan; Rossmeisl, Jan; Kitchin, John R.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, No. 9, 2015, p. 4827-4833.

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

  6. Published
  7. E-pub ahead of print

    Computational thermodynamics in electric current metallurgy. / Bhowmik, Arghya; Qin, R.S. .

    In: Materials Science and Technology, 2015.

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

  8. Published

    Design of two-photon molecular tandem architectures for solar cells by ab initio theory. / Ørnsø, Kristian Baruël; García Lastra, Juan Maria; De La Torre, Gema; Rubio, Angel; Thygesen, Kristian Sommer.

    In: Chemical Science, Vol. 6, 2015, p. 3018-3025.

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

  9. Published

    Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)(2)](2+). / Vanko, Gyoergy; Bordage, Amelie; Papai, Matyas; Haldrup, Kristoffer; Gatzel, Pieter; March, Anne Marie; Doumy, Gilles; Britz, Alexander; Galler, Andreas; Assefa, Tadesse; Cabaret, Delphine; Juhin, Amelie; Brandt van Driel, Tim; Kjær, Kasper Skov; Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Lemke, Henrik Till; Gallo, Erik; Rovezzi, Mauro; Nemeth, Zoltan; Rozsalyi, Emese; Rozgonyi, Tams; Uhlig, Jens; Sundstrom, Villy; Nielsen, Martin Meedom; Young, Linda; Southworth, Stephen H.; Bressler, Christian; Gawelda, Wojciech.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, No. 11, 2015, p. 5888-5902.

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

  10. Published
  11. Published

    First principles study of (Cd, Hg, In, Tl, Sn, Pb, As, Sb, Bi, Se) modified Pt(111), Pt(100) and Pt(211) electrodes as CO oxidation catalysts. / Tripkovic, Vladimir.

    In: Electrochimica Acta, Vol. 168, 2015, p. 370-378.

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

  12. Published

    Fundamental mechanisms in Li-air battery electrochemistry. / Højberg, Jonathan; Vegge, Tejs (Supervisor); Norby, Poul (Supervisor); Johansen, Keld (Supervisor).

    DTU Energy, 2015. 199 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2015

  13. Published

    Identifying Activity Descriptors for CO2 Electro-Reduction to Methanol on Rutile (110) Surfaces. / Bhowmik, Arghya; Hansen, Heine Anton; Vegge, Tejs.

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 32, 1859, 2015.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  14. Published
  15. Published

    Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries. / Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs.

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 31, 1781, 2015.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  16. Published
  17. Published
  18. Published
  19. E-pub ahead of print

    Lithium salts for advanced lithium batteries: Li–metal, Li–O2, and Li–S. / Younesi, Reza; Veith, Gabriel M. ; Johansson, Patrik ; Edström, Kristina; Vegge, Tejs.

    In: Energy & Environmental Science, 2015.

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

  20. 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

  21. Published
  22. 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

  23. 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

  24. Published
  25. E-pub ahead of print

    The dielectric genome of van der Waals heterostructures. / Andersen, Kirsten; Latini, Simone; Thygesen, Kristian Sommer.

    In: Nano Letters, 2015.

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

  26. 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

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