Theoretical atomic scale design

  1. 2013
  2. 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

  3. Published
  4. 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. 202385-2390.

    Publication: ResearchJournal article – Annual report year: 2013

  5. Published
  6. Published

    Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex.. / Hao, Xian; Zhu, Nan; Gschneidtner, Tina; Jonsson, Elvar Ö; Zhang, Jingdong; Moth-Poulsen, Kasper; Wang, Hongda; Thygesen, Kristian S; Jacobsen, Karsten W; Ulstrup, Jens; Chi, Qijin.

    In: Nature Communications, Vol. 4, 2013, p. 2121.

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

  7. Published
  8. Published
  9. 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

  10. Published

    Energy level alignment and quantum conductance of functionalized metal-molecule junctions : Density functional theory versus GW calculations. / Jin, Chengjun; Strange, Mikkel; Markussen, Troels; Solomon, Gemma C.; Thygesen, Kristian Sommer.

    In: Journal of Chemical Physics, Vol. 139, No. 18, 2013, p. 184307.

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

  11. Published

    Electronic structure of Fe- vs. Ru-based dye molecules. / Johnson, Phillip S.; Cook, Peter L.; Zegkinoglou, Ioannis; García Lastra, Juan Maria; Rubio, Angel; Ruther, Rose E.; Hamers, Robert J.; Himpsel, F. J.

    In: Journal of Chemical Physics, Vol. 138, No. 4, 2013, p. 044709.

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

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