Atomic scale modelling and materials

  1. 2017
  2. 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

  3. 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

  4. 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

  5. 2016
  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. Published

    Beyond the top of the volcano? - A unified approach to electrocatalytic oxygen reduction and oxygen evolution. / Busch, Michael; Halck, Niels Bendtsen; Kramm, Ulrike I.; Siahrostami, Samira; Krtil, Petr; Rossmeisl, Jan.

    In: Nano Energy, Vol. 29, 2016, p. 126–135.

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

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