Theoretical atomic scale design

  1. 2013
  2. Published

    Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes.. / Zeng, Zhenhua; Björketun, Mårten E; Ebbesen, Sune; Mogensen, Mogens B; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 18, 2013, p. 6769-6772.

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

  3. Published

    Origin of Small Barriers in Jahn–Teller Systems : Quantifying the Role of 3d–4s Hybridization in the Model System NaCl:Ni+. / Barriuso, M. T.; Ortiz-Sevilla, B.; Aramburu, J. A.; García-Fernández, P.; García Lastra, Juan Maria; Moreno, M.

    In: Inorganic Chemistry, Vol. 52, No. 16, 2013, p. 9338-9348.

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

  4. 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

  5. Published

    Performance of genetic algorithms in search for water splitting perovskites. / Jain, A.; Castelli, Ivano Eligio; Hautier, G.; Bailey, D.H. ; Jacobsen, Karsten Wedel.

    In: Journal of Materials Science, Vol. 48, No. 19, 2013, p. 6519-6534.

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

  6. Published

    pH in atomic scale simulations of electrochemical interfaces. / Rossmeisl, Jan; Chan, Karen; Ahmed, Rizwan; Tripkovic, Vladimir; Björketun, Mårten E.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 25, 2013, p. 10321-10325.

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

  7. Published

    Phonon interference effects in molecular junctions. / Markussen, Troels.

    In: Journal of Chemical Physics, Vol. 139, No. 24, 2013, p. 244101.

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

  8. Published

    Plasmons in metallic monolayer and bilayer transition metal dichalcogenides. / Andersen, Kirsten; Thygesen, Kristian S.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 88, No. 15, 2013, p. 155128.

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

  9. Published

    Quantitatively accurate calculations of conductance and thermopower of molecular junctions. / Markussen, Troels; Jin, Chengjun; Thygesen, Kristian Sommer.

    In: Physica Status Solidi. B: Basic Research, Vol. 250, No. 11, 2013, p. 2394-2402.

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

  10. Published
  11. 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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