Atomic scale modelling and materials

  1. 2017
  2. Published

    Addressing uncertainty in atomistic machine learning. / Peterson, Andrew A. ; Christensen, Rune; Khorshidi, Alireza .

    In: Physical Chemistry Chemical Physics, Vol. 2017, No. 18, 2017, p. 10978-10985.

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

  3. Published
  4. Accepted/In press

    Adiabatic and Nonadiabatic Charge Transport in Li-S Batteries. / Park, Haesun ; Kumar, Nitin; Melander, Marko; Vegge, Tejs; García Lastra, Juan Maria; Siegel, Donald Jason.

    In: Chemistry of Materials, 2017.

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

  5. Published

    Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba2In2O5 Thin Films. / Fluri, Aline; Gilardi, Elisa; Karlsson, Maths; Roddatis, Vladimir; Bettinelli, Marco; Castelli, Ivano Eligio; Lippert, Thomas; Pergolesi, Daniele.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 121, No. 40, 2017, p. 21797–21805.

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

  6. Published
  7. Accepted/In press
  8. Published

    Computational High-throughput Screening for Solar Energy Materials. / Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications. CRC Press, 2017.

    Publication: ResearchBook chapter – Annual report year: 2017

  9. Accepted/In press
  10. Published
  11. Published

    Design of oxide electrocatalysts for efficient conversion of CO2 into liquid fuels. / Bhowmik, Arghya; Vegge, Tejs (Main supervisor); Hansen, Heine Anton (Supervisor).

    Department of Energy Conversion and Storage, Technical University of Denmark, 2017. 147 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2017

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