Theoretical Atomic-scale Physics

  1. 2016
  2. Published

    Relation between Hydrogen Evolution and Hydrodesulfurization Catalysis. / Šaric, Manuel; Moses, Poul Georg; Rossmeisl, Jan.

    In: ChemCatChem, Vol. 8, No. 21, 2016, p. 3334–3337.

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

  3. Published
  4. Published

    Stark shift and electric-field-induced dissociation of excitons in monolayer MoS2 and hBN/MoS2 heterostructures. / Haastrup, Sten; Latini, Simone; Bolotin, Kirill; Thygesen, Kristian Sommer.

    In: Physical Review B, Vol. 94, No. 4, 041401, 2016.

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

  5. Published

    Toward Molecular Magnets of Organic Origin via Anion-π Interaction Involving m-Aminyl Diradical: A Theoretical Study. / Bhattacharya, Debojit; Shil, Suranjan; Misra, Anirban; Bytautas, Laimutis; Klein, Douglas J.

    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 120, No. 45, 2016, p. 9117–9130.

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

  6. Published
  7. Published

    Universality in Nonaqueous Alkali Oxygen Reduction on Metal Surfaces: Implications for Li−O2 and Na−O2 Batteries. / Krishnamurthy, Dilip ; Hansen, Heine Anton; Viswanathan, Venkatasubramanian.

    In: ACS Energy Letters, Vol. 1, 2016, p. 162−168.

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

  8. Published

    Water at Interfaces. / Björneholm, Olle; Hansen, Martin Hangaard; Hodgson, Andrew; Liu, Li-Min; Limmer, David T.; Michaelides, Angelos; Pedevilla, Philipp; Rossmeisl, Jan; Shen, Huaze; Tocci, Gabriele; Tyrode, Eric; Walz, Marie-Madeleine; Werner, Josephina; Bluhm, Hendrik.

    In: Chemical Reviews, Vol. 116, No. 13, 2016, p. 7698-7726.

    Publication: Research - peer-reviewReview – Annual report year: 2016

  9. 2015
  10. Published

    Computational design of molecules for dye sensitized solar cells and nano electronics. / Ørnsø, Kristian Baruël; Thygesen, Kristian Sommer (Main supervisor); Jacobsen, Karsten Wedel (Supervisor).

    Kongens Lyngby : Technical University of Denmark, 2015. 136 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2015

  11. Published

    Computational Discovery of Sustainable Energy Materials. / Thygesen, Kristian Sommer.

    Book of Abstracts. DTU's Sustain Conference 2015. Lyngby : Technical University of Denmark, 2015. M-4.

    Publication: Research - peer-reviewConference abstract in proceedings – Annual report year: 2015

  12. Published

    Computational Screening of Energy Materials. / Pandey, Mohnish; Jacobsen, Karsten Wedel (Main supervisor); Thygesen, Kristian Sommer (Supervisor).

    Kongens Lyngby : Technical University of Denmark, 2015. 158 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2015

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