Theoretical atomic scale design

  1. 2012
  2. Published
  3. Published

    First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes. / Nikolic, Branislav K.; Saha, Kamal K.; Markussen, Troels; Thygesen, Kristian S.

    In: Journal of Computational Electronics, Vol. 11, No. 1, 2012, p. 78-92.

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

  4. Published

    Graphene antidot lattice waveguides. / Pedersen, Jesper Goor; Gunst, Tue; Markussen, Troels; Pedersen, Thomas Garm.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 24, 2012.

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

  5. Published

    Guest–Host Interactions Investigated by Time-Resolved X-ray Spectroscopies and Scattering at MHz Rates : Solvation Dynamics and Photoinduced Spin Transition in Aqueous Fe(bipy)32+. / Haldrup, Martin Kristoffer; Vanko, G.; Gawelda, W.; Galler, A.; Doumy, G.; March, A.M.; Kanter, E.P.; Bordage, A.; Dohn, Asmus Ougaard; Brandt van Driel, Tim; Kjær, K. S.; Lemke, H.T.; Canton, S.E.; Uhlig, J.; Sundstrom, V.; Young, L.; Southworth, S.H.; Nielsen, Martin Meedom; Bressler, C.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 116, No. 40, 2012, p. 9878-9887.

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

  6. Published

    Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis. / Su, Hai-Yan; Gorlin, Yelena; Man, Isabela Costinela; Vallejo, Federico Calle; Nørskov, Jens K.; Jaramillo, Thomas F.; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 40, 2012, p. 14010-14022.

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

  7. Published
  8. 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

  9. 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

  10. 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

  11. 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

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