Theoretical atomic scale design

  1. 2012
  2. Published

    Insulators containing CuCl4X22- (X=H2O, NH3) units: Origin of the orthorhombic distortion observed only for CuCl4(H2O)22-. / García-Fernández, P.; García Lastra, Juan Maria; Trueba, A.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 9, 2012, p. 094110.

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

  3. 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

  4. Published

    Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules. / de Oteyza, D. G.; Sakko, A.; El-Sayed, A.; Goiri, E.; Floreano, L.; Cossaro, A.; García Lastra, Juan Maria; Rubio, A.; Ortega, J. E.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 7, 2012, p. 075469.

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

  5. Published

    Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. / Li, Lin; Larsen, Ask Hjorth; Romero, Nichols A.; Morozov, Vitali A.; Glinsvad, Christian; Abild-Pedersen, Frank; Greeley, Jeff; Jacobsen, Karsten Wedel; Nørskov, Jens K.

    In: Journal of Physical Chemistry Letters, Vol. 4, No. 1, 2012, p. 222-226.

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

  6. Published

    Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: a first-principles study. / Saha, Kamal K.; Blom, Anders; Thygesen, Kristian S.; Nikolic, Branislav K.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 18, 2012, p. 184426.

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

  7. 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

  8. Published

    Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes. / Tripkovic, Vladimir; Abild-Pedersen, Frank; Studt, Felix; Cerri, Isotta; Nagami, Tetsuo; Bligaard, Thomas; Rossmeisl, Jan.

    In: ChemCatChem, Vol. 4, No. 2, 2012, p. 228-235.

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

  9. Published

    Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces. / Tritsaris, G. A.; Rossmeisl, J.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 116, No. 22, 2012, p. 11980-11986.

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

  10. Published
  11. Published

    Observation of quantum interference in molecular charge transport. / Guedon, Constant M.; Valkenier, Hennie; Markussen, Troels; Thygesen, Kristian S.; Hummelen, Jan C.; van der Molen, Sense Jan.

    In: Nature Nanotechnology, Vol. 7, No. 5, 2012, p. 304-308.

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

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