Atomic scale modelling and materials

  1. 2017
  2. Published
  3. Published

    Fe-Ni Nanoparticles: A Multiscale First-Principles Study to Predict Geometry, Structure, and Catalytic Activity. / Teeriniemi, Juhani ; Melander, Marko; Lipasti, Saana ; Hatz, Richard ; Laasonen, Kari .

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 121, No. 3, 2017, p. 1667-1674.

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

  4. Published

    How covalence breaks adsorption-energy scaling relations and solvation restores them. / Vallejo, Federico Calle; Krabbe, Alexander; García Lastra, Juan Maria.

    In: Chemical Science, Vol. 8, No. 1, 2017, p. 124-130.

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

  5. 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

  6. 2016
  7. 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

  8. Published

    A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes. / Loftager, Simon; García Lastra, Juan Maria; Vegge, Tejs.

    In: Journal of Physical Chemistry C, Vol. 120, No. 33, 2016, p. 18355-18364.

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

  9. Published

    All-solid-state lithium-sulfur battery based on a nanoconfined LiBH4 electrolyte. / Das, Supti; Ngene, Peter; Norby, Poul; Vegge, Tejs; De Jongh, Petra E.; Blanchard, Didier.

    In: Journal of the Electrochemical Society, Vol. 163, No. 9, 2016, p. A2029-A2034.

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

  10. Published

    A nanoview of battery operation. / Schougaard, Steen Brian.

    In: Science, Vol. 353, No. 6299, 2016, p. 543-544.

    Publication: CommunicationJournal article – Annual report year: 2016

  11. Published

    An Electrochemical Impedance Spectroscopy Study on the Effects of the Surface- and Solution-Based Mechanisms in Li-O2Cells. / Knudsen, Kristian Bastholm; Vegge, Tejs; McCloskey, Bryan D.; Hjelm, Johan.

    In: Journal of the Electrochemical Society, Vol. 163, No. 9, 2016, p. A2065-A2071.

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

  12. 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

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