Theoretical atomic scale design

  1. Published

    Oxygen reduction and evolution at single-metal active sites : Comparison between functionalized graphitic materials and protoporphyrins. / Calle-Vallejo, F.; Martínez, J.I.; García Lastra, Juan Maria; Abad, E.; Koper, M.T.M.

    In: Surface Science, Vol. 607, 2013, p. 47-53.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  2. Published
  3. Published
  4. Published

    Compounds Containing Tetragonal Cu2+ Complexes: Is the dx2–y2–d3z2r2 Gap a Direct Reflection of the Distortion?. / García-Fernández, Pablo; Barriuso, María Teresa; García Lastra, Juan Maria; Moreno, Miguel; Aramburu, José Antonio.

    In: Journal of Physical Chemistry Letters, Vol. 4, 2013, p. 202385-2390.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  5. Published
  6. Published

    Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex.. / Hao, Xian; Zhu, Nan; Gschneidtner, Tina; Jonsson, Elvar Ö; Zhang, Jingdong; Moth-Poulsen, Kasper; Wang, Hongda; Thygesen, Kristian S; Jacobsen, Karsten W; Ulstrup, Jens; Chi, Qijin.

    In: Nature Communications, Vol. 4, 2013, p. 2121.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  7. Published

    Development of new catalysts for water electrolysis. / Hernandez-Fernandez, Patricia (Author); Paoli, Elisa Antares (Author); Frydendal, Rasmus (Author); Stephens, Ifan (Author); Rossmeisl, Jan (Author); Chorkendorff, Ib (Author).

    2013. International Symposium on Water Electrolysis and Hydrogen as part of the future Renewable Energy System, Copenhagen, Denmark, 10/05/13.

    Publication: ResearchSound/Visual production (digital) – Annual report year: 2013

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  10. Published

    Quasiparticle GW calculations within the GPAW electronic structure code. / Hüser, Falco; Thygesen, Kristian Sommer (Supervisor).

    Department of Physics, Technical University of Denmark, 2013. 140 p.

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

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