Atomic Scale Materials Modelling

  1. 2019
  2. Published

    Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction. / Kim, Bae-Jung; Fabbri, Emiliana; Abbott, Daniel F; Cheng, Xi; Clark, Adam H; Nachtegaal, Maarten; Borlaf, Mario; Castelli, Ivano E.; Graule, Thomas; Schmidt, Thomas J.

    In: Journal of the American Chemical Society, Vol. 141, No. 13, 03.04.2019, p. 5231-5240.

    Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

  3. Published

    2D transition metal–TCNQ sheets as bifunctional single-atom catalysts for oxygen reduction and evolution reaction (ORR/OER). / Deng, Qingming; Zhao, Jiong; Wu, Tiantian; Chen, Guibin; Hansen, Heine Anton; Vegge, Tejs.

    In: Journal of Catalysis, Vol. 370, 2019, p. 378-384.

    Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

  4. Accepted/In press
  5. Published
  6. Published

    A theoretical explanation of the effect of oxygen poisoning on industrial Haber-Bosch catalysts. / Rohr, Brian A.; Singh, Aayush R.; Nørskov, Jens K.

    In: Journal of Catalysis, Vol. 372, 2019, p. 33-38.

    Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

  7. Published

    Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters. / Joranger, Teis; Kildgaard, Jens Vive; Jørgensen, Solvejg; Elm, Jonas; Mikkelsen, Kurt V.

    In: Physical Chemistry Chemical Physics, Vol. 21, No. 31, 2019, p. 17274-17287.

    Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

  8. Published

    CLEASE: A versatile and user-friendly implementation of Cluster Expansion method. / Chang, Jinhyun; Kleiven, David ; Melander, Marko ; Akola, Jaakko ; García Lastra, Juan Maria; Vegge, Tejs.

    In: Journal of Physics: Condensed Matter, Vol. 31, No. 32, 325901, 2019.

    Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

  9. Published

    CLEASE: Implementation of cluster expansion method in atomic simulation environment package. / García Lastra, Juan Maria; Chang, Jin; Vegge, Tejs.

    In: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol. 257, 2019.

    Research output: Contribution to journalConference abstract in journal – Annual report year: 2019Researchpeer-review

  10. Published

    Computational Studies of the Water Splitting Reaction on Ceria-Based Catalysts. / Wu, Tiantian.

    Kgs. Lyngby : Technical University of Denmark (DTU), 2019. 149 p.

    Research output: Book/ReportPh.D. thesis – Annual report year: 2019Research

  11. Published

    Correcting DFT errors through v-representable density partitioning. / de Silva, Piotr; Zhu, Tianyu ; Voorhis, Troy Van.

    In: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol. 256, 2019.

    Research output: Contribution to journalConference abstract in journal – Annual report year: 2019Researchpeer-review

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