Theoretical atomic scale design

  1. 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

  2. Published
  3. Published

    Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction. / Björketun, Mårten E.; Tripkovic, Vladimir; Skúlason, Egill; Rossmeisl, Jan.

    In: Catalysis Today, Vol. 202, 2013, p. 168-174.

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

  4. Published

    Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides. / Calle-Vallejo, Federico; Inoglu, Nilay G.; Su, Hai-Yan; Martínez, José I.; Man, Isabela C.; Koper, Marc T. M.; Kitchin, John R.; Rossmeisl, Jan.

    In: Chemical Science, Vol. 4, No. 3, 2013, p. 1245-1249.

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

  5. 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

  6. Published
  7. Published
  8. 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. 2385-2390.

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

  9. Published
  10. Published
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