Atomic scale modelling and materials

  1. 2014
  2. Published

    A New Look at the Stability of Dimethyl Sulfoxide and Acetonitrile in Li-O2 Batteries. / Younesi, Reza; Norby, Poul; Vegge, Tejs.

    In: ECS Electrochemistry Letters, Vol. 3, 2014, p. A15-A18.

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

  3. Published
  4. Published

    Crystal fields of porphyrins and phthalocyanines from polarization-dependent 2p-to-3d multiplets. / Johnson, Phillip S.; García Lastra, Juan Maria; Kennedy, Colton K.; Jersett, Nathan J.; Boukahil, Idris; Himpsel, F. J.; Cook, Peter L.

    In: Journal of Chemical Physics, Vol. 140, No. 11, 114706, 2014.

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

  5. 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

  6. Published

    High Voltage Surface Degradation on Carbon Blacks in Lithium Ion Batteries. / Younesi, Reza.

    2014. Abstract from Gordon Research Conferences - Batteries: Advances in Characterization, Analysis, Theory and Modeling of Basic Processes , Ventura, CA , United States.

    Publication: Research - peer-reviewConference abstract for conference – Annual report year: 2014

  7. Published
  8. Published

    Nickel oxide crystalline nano flakes: synthesis, characterization and their use as anode in lithium-ion batteries. / Ahmadi, Majid; Younesi, Reza; Vegge, Tejs; Guinel, Maxime J.-F.

    In: Materials Research Express, Vol. 1, No. 2, 025501, 2014.

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

  9. Published

    Sharp Lines Due to Cr3+ and Mn2+ Impurities in Insulators: Going Beyond the Usual Tanabe−Sugano Approach. / García Lastra, Juan Maria; García-Fernández, P.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 118, No. 12, 2014, p. 2377-2384.

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

  10. Published

    Subsolidus phase relations of the SrO–SbOx–CuO system at 1140K in air. / Grivel, J.-C.; Norby, Poul; Andersen, Niels Hessel.

    In: Journal of Alloys and Compounds, Vol. 582, 2014, p. 674-679.

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

  11. Published
  12. Published

    Vacancy ordering and superstructure formation in dry and hydrated strontium tantalate perovskites: A TEM perspective. / Ashok, Anuradha M.; Haavik, Camilla; Norby, Poul; Norby, Truls; Olsen, Arne.

    In: Micron, Vol. 62, 2014, p. 11-27.

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

  13. 2013
  14. Published

    A combined in situ XAS-XRPD-Raman study of Fischer-Tropsch synthesis over a carbon supported Co catalyst. / Tsakoumis, Nikolaos E.; Dehghan, Roya; Johnsen, Rune; Voronov, Alexey; van Beek, Wouter; Walmsley, John C.; Borg, Øyvind; Rytter, Erling; Chen, De; Rønning, Magnus; Holmen, Anders.

    In: Catalysis Today, Vol. 205, 2013, p. 86-93.

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

  15. Published

    A combined in situ XAS-XRPD-Raman study of Fischer–Tropsch synthesis over a carbon supported Co catalyst. / Tsakoumis, Nikolaos E.; Dehghan, Roya ; Johnsen, Rune; Voronov, Alexey ; van Beek, Wouter ; Walmsley, John C. ; Borg, Øyvind ; Rytter, Erling ; Chen, De; Rønning, Magnus; Holmen, Anders.

    In: Catalysis Today, Vol. 205, 2013, p. 86-93.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  16. Published
  17. Published
  18. Published

    Cavity nucleation and growth during helium implantation and neutron irradiation of Fe and steel. / Eldrup, Morten Mostgaard; Singh, Bachu Narain.

    In: Journal of Physics: Conference Series (Online), Vol. 443, No. 1, 2013, p. 012023.

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

  19. Published

    Chemical stability of DMSO and ACN solvents in contact with Li2O2. / Younesi, Reza; Norby, Poul; Vegge, Tejs.

    In: Electrochemical Society. Meeting Abstracts, Vol. MA2013-02, No. 9, 473, 2013.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2013

  20. Published
  21. Published

    Combined XRD and Raman studies of coke types found in SAPO-34 after methanol and propene conversion. / Wragg, David S.; Grønvold, Arne; Voronov, Alexey; Norby, Poul; Fjellvåg, Helmer.

    In: Microporous and Mesoporous Materials, Vol. 173, 2013, p. 166-174.

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

  22. Published

    Computational analysis of gas-solid interactions in materials for energy storage and conversion. / Lysgaard, Steen; Vegge, Tejs (Main supervisor); Bligaard, Thomas (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 137 p.

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

  23. Published

    Computational Design and Characterization of New Battery Materials. / Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs (Main supervisor); Rossmeisl, Jan (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 144 p.

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

  24. Published

    Computational design of catalysts, electrolytes and materials for energy storage. / Vegge, Tejs; Howalt, Jakob Geelmuyden; Lysgaard, Steen; Mýrdal, Jón Steinar Garðarsson; Bork, N.; Hummelshøj, Jens Strabo.

    New and Future Developments in Catalysis: Batteries, Hydrogen Storage and Fuel Cells. ed. / Steven Suib. Elsevier Science, 2013. p. 499-521.

    Publication: Research - peer-reviewBook chapter – Annual report year: 2013

  25. Published
  26. Published

    Computational screening of mixed metal halide ammines. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich; Vegge, Tejs.

    In: Abstracts of Papers of the American Chemical Society, Vol. 245, 122-COMP, 2013.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2013

  27. Published

    Computational screening of mixed metal halide ammines. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich; Vegge, Tejs.

    2013. Abstract from E-MRS 2013 Fall Meeting. Symposium C, Warsaw, Poland.

    Publication: Research - peer-reviewConference abstract for conference – Annual report year: 2013

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