Theoretical Atomic-scale Physics

  1. 2016
  2. Published
  3. Published

    Oxygen Reduction Reaction on Pt Overlayers Deposited onto a Gold Film: Ligand, Strain, and Ensemble Effect. / Deng, Yu-Jia; Tripkovic, Vladimir; Rossmeisl, Jan; Arenz, Matthias.

    In: A C S Catalysis, Vol. 6, No. 2, 2016, p. 671-676.

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

  4. Published

    Phase Transition of MoS2 Bilayer Structures. / Pandey, Mohnish; Bothra, Pallavi; Pati, Swapan K.

    In: Journal of Physical Chemistry C, Vol. 120, No. 7, 2016, p. 3776-3780.

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

  5. Published
  6. 2015
  7. 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

  8. 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

  9. 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

  10. Published

    Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides. / Siahrostami, Samira; Vojvodic, Aleksandra.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, No. 2, 2015, p. 1032-1037.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  11. Published

    Quantum theory of plasmons in nanostructures. / Winther, Kirsten Trøstrup; Thygesen, Kristian Sommer (Main supervisor); Jacobsen, Karsten Wedel (Supervisor).

    Kongens Lyngby : Technical University of Denmark, 2015. 156 p.

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

  12. Published
  13. Published

    Towards first principles modeling of electrochemical electrode-electrolyte interfaces. / Nielsen, Malte; Björketun, Mårten; Hansen, Martin Hangaard; Rossmeisl, Jan.

    In: Surface Science, Vol. 631, 2015, p. 2-7.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  14. 2014
  15. Published

    Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. / Lysgaard, Steen; Landis, David Dominic; Bligaard, Thomas ; Vegge, Tejs.

    In: Topics in Catalysis, Vol. 57, No. 1-4, 2014, p. 33-39.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  16. Published
  17. Published

    H2 production through electro-oxidation of SO2 : identifying the fundamental limitations. / Kriek, Roelof J.; Rossmeisl, Jan; Siahrostami, Samira; Björketun, Mårten.

    In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 16, No. 20, 2014, p. 9572-9579.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

  18. Published

    New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations. / Castelli, Ivano Eligio; Hüser, Falco; Pandey, Mohnish; Li, Hong; Thygesen, Kristian Sommer; Seger, Brian; Jain, Anubhav; Persson, Kristin A.; Ceder, Gerbrand; Jacobsen, Karsten Wedel.

    In: Advanced Energy Materials, 2014, p. 1400915.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

  19. Published

    On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. / Falsig, Hanne; Shen, Juan; Khan, Tuhin Suvra; Guo, Wei; Jones, Glenn; Dahl, Søren; Bligaard, Thomas .

    In: TOPICS IN CATALYSIS, Vol. 57, No. 1-4, 2014, p. 80-88.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

  20. Published
  21. 2013
  22. Published

    Absorption spectra of trapped holes in anatase TiO2. / Zawadzki, Pawel.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 17, 2013, p. 8647-8651.

    Publication: Research - peer-reviewJournal article – Annual report year: 2013

  23. Published
  24. Published
  25. Published
  26. Published
  27. Published
  28. Published

    Catalytic Conversion of Carbohydrates. / Osmundsen, Christian Mårup; Dahl, Søren (Supervisor); Taarning, Esben (Supervisor); Rossmeisl, Jan (Supervisor).

    Kgs. Lyngby : Department of Physics, Technical University of Denmark, 2013. 66 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2013

  29. Published
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