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

    Batteries: an important piece in the puzzle of renewable energies for a better world. / Younesi, Reza.

    In: Frontiers in Energy Research, Vol. 2, 2014.

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

  4. Published
  5. Published

    Computational Search for Improved Ammonia Storage Materials. / Jensen, Peter Bjerre; Lysgaard, Steen; Vegge, Tejs; Quaade, Ulrich.

    2014. Abstract from CIMTEC 2014, Montecatini Terme, Italy.

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

  6. 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

  7. Published

    Designing New Materials for Ammonia Storage Using Density Functional Theory and Genetic Algorithms. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J.; Vegge, Tejs.

    2014. Abstract from International Discussion on Hydrogen Energy and Applications, Nantes, France.

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

  8. Published

    Elucidating the activity of stepped Pt single crystals for oxygen reduction. / Bandarenka, Aliaksandr S.; Hansen, Heine Anton; Rossmeisl, Jan; Stephens, Ifan.

    In: Physical Chemistry Chemical Physics, Vol. 16, No. 27, 2014, p. 13625-13625.

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

  9. 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

  10. 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

  11. E-pub ahead of print

    Influence of annealing temperature on the electrochemical and surface properties of the 5-V spinel cathode material LiCr0.2Ni0.4Mn1.4O4 synthesized by a sol–gel technique. / Younesi, Reza; Malmgren, Sara ; Edström, Kristina; Tan, Serdar.

    In: Journal of Solid State Electrochemistry, 2014.

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

  12. Published

    In Situ Synchrotron XRD on a Capillary Li-O2 Battery Cell. / Storm, Mie Møller; Johnsen, Rune E.; Younesi, Reza; Norby, Poul.

    2014. Poster session presented at 17th International Meeting on Lithium Batteries, Como, Italy.

    Publication: Research - peer-reviewPoster – Annual report year: 2014

  13. Published

    In Situ XRD Investigations on Structural Change of P2-Layered Materials during Electrochemical Sodiation/Desodiation. / Jung, Young Hwa; Johnsen, Rune E.; Christiansen, Ane Sælland; Norby, Poul; Kim, Do Kyung.

    In: Electrochemical Society. Meeting Abstracts, Vol. MA2014-04, No. 2, 2014, p. 354-354.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2014

  14. Published
  15. 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

  16. E-pub ahead of print

    Quantifying Local and Cooperative Components in the Ferroelectric Distortion of BaTiO3: Learning from the Off-Center Motion in the MnCl65– Complex Formed in KCl:Mn+. / García Lastra, Juan Maria; García-Fernández, P.; Calle-Vallejo, F.; Trueba, A.; Aramburu, J. A.; Moreno, M.

    In: Inorganic Chemistry, 2014.

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

  17. Published

    Selective poisoning of Li-air batteries for increased discharge capacity. / Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs.

    In: R S C Advances, Vol. 4, No. 30, 2014, p. 15671-15674.

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

  18. 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

  19. E-pub ahead of print
  20. 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

  21. Published
  22. Published
  23. 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

  24. Published

    WO3 nano-ribbons: their phase transformation from tungstite (WO3·H2O) to tungsten oxide (WO3). / Ahmadi, Majid; Sahoo, Satyaprakash; Younesi, Reza; Gaur, Anand P. S.; Katiyar, Ram S.; Guinel, Maxime J.-F.

    In: Journal of Materials Science, Vol. 49, No. 17, 2014, p. 5899-5909.

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

  25. 2013
  26. 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

  27. Published
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