Theoretical atomic scale design

  1. Published

    Generalized trends in the formation energies of perovskite oxides. / Zeng, Zhenhua; Calle-Vallejo, Federico; Mogensen, Mogens Bjerg; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 20, 2013, p. 7526-7533.

    Publication: Research - peer-reviewJournal article – Annual report year: 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
  4. Published

    Internal electric fields and color shift in Cr3+-based gemstones. / Aramburu, J. A.; Garcia-Fernandez, P.; García Lastra, Juan Maria; Barriuso, M. T.; Moreno, M.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 24, 2012, p. 245118.

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

  5. Published
  6. Published

    The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy. / Bork, Nicolai Christian; Eurenius, K. E. J.; Rossmeisl, Jan; Knee, C. S.; Vegge, Tejs.

    In: Journal of Applied Physics, Vol. 112, No. 3, 2012, p. 033705.

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

  7. Published

    Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces. / Calle-Vallejo, F.; Martínez, J. I.; García Lastra, Juan Maria; Rossmeisl, J.; Koper, M. T. M.

    In: Physical Review Letters, Vol. 108, No. 11, 2012, p. 116103.

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

  8. Published

    Carbon sp chains in graphene nanoholes. / Castelli, Ivano Eligio; Ferri, Nicola; Onida, Giovanni; Manini, Nicola.

    In: Journal of Physics: Condensed Matter, Vol. 24, No. 10, 2012, p. 104019.

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

  9. Published
  10. Published

    Mechanical properties of carbynes investigated by ab initio total-energy calculations. / Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 21, 2012, p. 214110.

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

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