Atomic scale modelling and materials

  1. 2018
  2. Published

    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, Vol. 30, No. 3, 2018, p. 915-928.

    Publication: Research - peer-reviewJournal article – Annual report year: 2018

  3. Published

    Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites. / Aramburu, J. A.; García-Fernández, P.; Mathiesen, N. R.; García-Lastra, J. M.; Moreno, M.

    In: Journal of Physical Chemistry C, Vol. 122, No. 9, 2018, p. 5071-5082.

    Publication: Research - peer-reviewJournal article – Annual report year: 2018

  4. Published

    clean energy materials innovation challenge. / Vegge, Tejs; Thygesen, Kristian Sommer; Aspuru-Guzik, Alan.

    Accelerating the clean energy revolution - perspectives on innovation challenges: DTU International Energy Report 2018. Technical University of Denmark (DTU), 2018. p. 81-88.

    Publication: Research - peer-reviewReport chapter – Annual report year: 2018

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

    Computational screening of doped αMnO2 catalystsfor the oxygen evolution reaction. / Tripkovic, Vladimir; Hansen, Heine Anton; Vegge, Tejs.

    In: ChemSusChem (Print), Vol. 11, No. 3, 2018, p. 629-637.

    Publication: Research - peer-reviewJournal article – Annual report year: 2018

  9. Published

    Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splitting. / Castelli, Ivano E.; Kuhar, Korina; Pandey, Mohnish; Jacobsen, Karsten W.

    Advances in Photoelectrochemical Water Splitting : Theory, Experiment and Systems Analysis. Royal Society of Chemistry, 2018. p. 62-99.

    Publication: Research - peer-reviewBook chapter – Annual report year: 2018

  10. Accepted/In press

    DFT study of stabilization effects on N-doped graphene for ORR catalysis. / Reda, Mateusz; Hansen, Heine Anton; Vegge, Tejs.

    In: Catalysis Today, 2018.

    Publication: Research - peer-reviewJournal article – Annual report year: 2018

  11. Published

    Impact of Polar Edge Terminations of the Transition Metal Dichalcogenide Monolayers during Vapor Growth. / Deng, Qingming; Thi, Quoc Huy; Zhao, Jiong; Yun, Seok Joon; Kim, Hyun; Chen, Guibin; Ly, Thuc Hue.

    In: The Journal of Physical Chemistry Part C, Vol. 122, No. 6, 2018, p. 3575-3581.

    Publication: Research - peer-reviewJournal article – Annual report year: 2018

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