Center for Atomic-scale Materials Design

  1. Published
  2. Published

    Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport. / Hinsche, Nicki Frank; Rittweger, Florian; Hölzer, Martin; Zahn, Peter; Ernst, Arthur; Mertig, Ingrid.

    In: Physica Status Solidi. A: Applications and Materials Science (Print), Vol. 213, No. 3, 2016, p. 672–683.

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

  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
  5. 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

  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
  8. Published
  9. Published

    Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts. / Peterson, Andrew; Nørskov, Jens K.

    In: Journal of Physical Chemistry Letters, Vol. 3, No. 2, 2012, p. 251-258.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  10. Published
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