Theoretical Atomic-scale Physics

  1. 2017
  2. E-pub ahead of print

    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, 2017.

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

  3. 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

  4. 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

  5. Published

    Surface theorem for the Chern-Simons axion coupling. / Olsen, Thomas; Taherinejad, Maryam ; Vanderbilt, David ; Souza, Ivo.

    In: Physical Review B Condensed Matter, Vol. 95, 075137, 2017.

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

  6. Accepted/In press

    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, 2017.

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

  7. 2016
  8. 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

  9. Published

    An Electrochemical Impedance Study of the Capacity Limitations in Na–O2 Cells. / Knudsen, Kristian Bastholm; Nichols, Jessica E. ; Vegge, Tejs; Luntz, Alan C.; McCloskey, Bryan D. ; Hjelm, Johan.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 120, No. 20, 2016, p. 10799–10805.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  10. Published

    Atomic scale analysis of sterical effects in the adsorption of 4,6-dimethyldibenzothiophene on a CoMoS hydrotreating catalyst. / Grønborg, Signe S.; Šaric, Manuel; Moses, Poul Georg; Rossmeisl, Jan; Lauritsen, Jeppe V.

    In: Journal of Catalysis, Vol. 344, 2016, p. 121-128.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  11. Published

    Atomic-scale Modelling of Electro-catalytic Surfaces and Dynamic Electrochemical Interfaces. / Hansen, Martin Hangaard; Thygesen, Kristian Sommer (Main supervisor); Rossmeisl, Jan (Supervisor).

    Department of Physics, Technical University of Denmark, 2016. 287 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2016

  12. Published
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