Center for Atomic-scale Materials Design

  1. 2015
  2. E-pub ahead of print
  3. Published

    Ab Initio Thermodynamic Modeling of Electrified Metal-Oxide Interfaces : Consistent Treatment of Electronic and Ionic Chemical Potentials. / Zeng, Zhenhua; Hansen, Martin Hangaard; Greeley, Jeff; Rossmeisl, Jan; Björketun, Mårten.

    In: W S S A Meeting Abstracts (Online), Vol. MA2015-01, No. 31, 201786, 2015.

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

  4. Published

    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, Vol. 27, No. 13, 2015, p. 4552–4561.

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

  5. Published
  6. 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

  7. Published
  8. Published

    Calculated optical absorption of different perovskite phases. / Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Journal of Materials Chemistry A, Vol. 3, No. 23, 2015, p. 12343-12349.

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

  9. Published
  10. 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

  11. 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

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