Atomic scale modelling and materials

  1. 2017
  2. Published

    Intrinsic Conductivity in Magnesium-Oxygen Battery Discharge Products: MgO and MgO2. / Smith, Jeffrey G.; Naruse, Junichi; Hiramatsu, Hidehiko; Siegel, Donald Jason.

    In: Chemistry of Materials, Vol. 29, No. 7, 2017, p. 3152-3163.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  3. Published

    Jahn-Teller and Non-Jahn-Teller Systems Involving CuF64- Units: Role of the Internal Electric Field in Ba2ZnF6:Cu2+ and Other Insulating Systems. / Aramburu, J. A.; Garcia-Fernandez, P.; García Lastra, Juan Maria; Moreno, M.

    In: Journal of Physical Chemistry C, Vol. 121, No. 9, 2017, p. 5215-5224.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  4. Published

    Large Differences in the Optical Spectrum Associated with the Same Complex: The Effect of the Anisotropy of the Embedding Lattice. / Aramburu, José Antonio; García-Fernández, Pablo; García Lastra, Juan Maria; Moreno, Miguel.

    In: Inorganic Chemistry, Vol. 56, No. 15, 2017, p. 8944-8953.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  5. Published

    Mononuclear Clusterfullerene Single-Molecule Magnet Containing Strained Fused-Pentagons Stabilized by a Nearly Linear Metal Cyanide Cluster. / Liu, Fupin; Wang, Song; Gao, Cong Li; Deng, Qingming; Zhu, Xianjun; Kostanyan, Aram; Westerstroem, Rasmus; Jin, Fei ; Xie, Su Yuan; Popov, Alexey A.; Greber, Thomas; Yang, Shangfeng.

    In: Angewandte Chemie (International Edition), Vol. 129, No. 7, 2017, p. 1856-1860.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  6. Published

    Orientation-Dependent Oxygen Evolution on RuO2 without Lattice Exchange. / Stoerzinger, Kelsey A. ; Diaz-Morales, Oscar ; Kolb, Manuel ; Rao, Reshma R. ; Frydendal, Rasmus; Qiao, Liang ; Wang, Xiao Renshaw ; Halck, Niels Bendtsen; Rossmeisl, Jan; Hansen, Heine Anton; Vegge, Tejs; E. L. Stephens, Ifan; Koper, Marc T. M.; Shao-Horn, Yang.

    In: ACS Energy Letters, Vol. 2, No. 4, 2017, p. 876-881.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  7. Accepted/In press

    Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments. / Castelli, Ivano Eligio; Man, Isabela-Costinela; Soriga, Stefan-Gabriel; Parvulescu, Vasile; Halck, Niels Bendtsen; Rossmeisl, Jan.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 2017.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  8. Published

    Stability of V2O5 Supported on Titania in the Presence of Water, Bulk Oxygen Vacancies, and Adsorbed Oxygen Atoms. / Kristoffersen, Henrik Høgh; Neilson, Hunter L.; Buratto, Steven K. ; Metiu, Horia.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 121, No. 15, 2017, p. 8444-8451.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  9. Published

    The Atomic Simulation Environment - A Python library for working with atoms. / Larsen, Ask Hjorth; Mortensen, Jens Jørgen; Blomqvist, Jakob; Castelli, Ivano Eligio; Christensen, Rune; Dulak, Marcin; Friis, Jesper; Groves, Michael; Hammer, Bjørk; Hargus, Cory; Hermes, Eric; C. Jennings, Paul; Jensen, Peter Bjerre; Kermode, James; Kitchin, John; Kolsbjerg, Esben; Kubal, Joseph ; Kaasbjerg, Kristen; Lysgaard, Steen; Maronsson, Jon Bergmann; Maxson, Tristan; Olsen, Thomas; Pastewka, Lars; Peterson, Andrew; Rostgaard, Carsten; Schiøtz, Jakob; Schütt, Ole; Strange, Mikkel; Thygesen, Kristian Sommer; Vegge, Tejs; Vilhelmsen, Lasse; Walter, Michael; Zeng, Zhenhua; Jacobsen, Karsten Wedel.

    In: Journal of Physics: Condensed Matter, Vol. 29, 273002, 2017.

    Publication: Research - peer-reviewJournal article – Annual report year: 2017

  10. Accepted/In press
  11. 2016
  12. Published

    2D vs. 1D Structures at Stepped Si Surfaces and in Organic Molecules. / Himpsel, Franz (Invited author); García Lastra, Juan Maria (Invited author); Rubio, Á. (Invited author); Boukahil, Idris (Invited author); Qiao, R. (Invited author); Erwin, S.C. (Invited author); Barke, I. (Invited author).

    2016. Abstract from Pacific Rim Symposium on Surfaces, Coatings and Interfaces, Kohala Coast, HI, United States.

    Publication: Research - peer-reviewConference abstract for conference – Annual report year: 2016

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