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.

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

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

  27. 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

  28. Published

    Design of solar cell materials via soft X-ray spectroscopy. / Himpsel, F.J.; Cook, P.L.; de la Torre, G.; García Lastra, Juan Maria; Gonzalez-Moreno, R.; Guo, J.-H.; Hamers, R.J.; Kronawitter, C.X.; Johnson, P.S.; Ortega, J.E.; Pickup, D.; Ragoussi, M.-E.; Rogero, C.; Rubio, A.; Ruther, R.E.; Vayssieres, L.; Yang, W.; Zegkinoglou, I.

    In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 190, 2013, p. 2-11.

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

  29. Published
  30. Published

    DFT Study On Effects of CO2 Contamination in Non-Aqueous Li-Air Batteries. / Mekonnen, Yedilfana Setarge; Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs.

    In: W S S A Meeting Abstracts (Online), Vol. MA2013-02, No. 8, 2013, p. 20591-20591.

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

  31. Published
  32. Published
  33. Published

    Electrochemical ammonia production on molybdenum nitride nanoclusters. / Howalt, Jakob Geelmuyden; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 48, 2013, p. 20957-20965.

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

  34. Published

    Electrochemical storage: batteries. / Vegge, Tejs; Norby, Poul.

    DTU International Energy Report 2013: Energy storage options for future sustainable energy systems. ed. / Hans Hvidtfeldt Larsen; Leif Sønderberg Petersen. Technical University of Denmark, 2013. p. 42-46.

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

  35. Published

    Electronic structure of Fe- vs. Ru-based dye molecules. / Johnson, Phillip S.; Cook, Peter L.; Zegkinoglou, Ioannis; García Lastra, Juan Maria; Rubio, Angel; Ruther, Rose E.; Hamers, Robert J.; Himpsel, F. J.

    In: Journal of Chemical Physics, Vol. 138, No. 4, 2013, p. 044709.

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

  36. Published

    First Principles Investigation of Zinc-anode Dissolution in Zinc-air Batteries. / Siahrostami, Samira; Tripkovic, Vladimir; Lundgård, Keld Troen; Jensen, Kristian E.; Hansen, Heine A.; Hummelshøj, Jens Strabo; Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs; Nørskov, Jens K.; Rossmeisl, Jan.

    In: Physical Chemistry Chemical Physics, Vol. 15, 2013, p. 6416-6421.

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

  37. Published

    Frame Stability of Tunnel‐Structured Cryptomelane Nanofibers: The Role of Tunnel Cations. / Gao, Tao; Norby, Poul.

    In: European Journal of Inorganic Chemistry, Vol. 2013, No. 28, 2013, p. 4948-4957.

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

  38. Published

    Influence of axial and peripheral ligands on the electronic structure of titanium phthalocyanines. / Pickup, David F.; García Lastra, Juan Maria; Rogero, Celia; Rubio, Angel; Ortega, J. Enrique; Zegkinoglou, Ioannis; Johnson, Phillip S.; Himpsel, F.J.; Ballesteros, Beatriz; Ganivet, Carolina R.; De La Torre, Gema; Cook, Peter L.; De Groot, Frank.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 9, 2013, p. 4410-4420.

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

  39. Published

    In situ powder X-ray diffraction in heterogeneous catalysis. / Hansen, Jonathan ; Norby, Poul.

    In-situ Characterization of Heterogeneous Catalysts. ed. / José A. Rodriguez; Jonathan C. Hanson; Peter J. Chupas. John Wiley & Sons Ltd, 2013. p. 121-146.

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

  40. Published
  41. Published
  42. Published

    Nitrogen dissociation during RF sputtering of Lipon electrolyte for all-solid-states batteries. / Stamate, Eugen; Christiansen, Ane Sælland; Holtappels, Peter.

    Proceedings of 31st International Conference on Phenomena in Ionized Gases (ICPIG-2013). ICPIG, 2013.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2013

  43. Published

    Plasma assisted RF sputtering of lithium phosphorous oxynitride thin films for all-solid-state lithium ion batteries. / Stamate, Eugen; Christiansen, Ane Sælland; Holtappels, Peter.

    2013. Abstract from 5th International Symposium on Advanced Plasma Science and its Applications for Nitrides and Nanomaterials, Nagoya, Japan.

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

  44. Published

    Quantum Phase Transitions in CoCl2 salts, and the Nature of the Co-existance of Magnetism and Superconductivity in Y9Co7 and La2-xSrxCuO4+y. / Larsen, Jacob; Christensen, Niels Bech (Main supervisor); Niedermayer, Christof (Supervisor); Vegge, Tejs (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2013. 193 p.

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

  45. Published

    Reduced Graphene Oxide for Li-Air Batteries: The Effect of Oxidation Time and Reduction Conditions for Graphene Oxide. / Storm, Mie Møller; Overgaard, Marc; Younesi, Reza; Reeler, Nini Elisabeth Abildgaard; Vosch, Tom; Norby, Poul.

    In: Electrochemical Society. Meeting Abstracts, Vol. MA2013-02, No. 9, 2013, p. 472-472.

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

  46. Published

    Reply to 'Mining electronic health records: an additional perspective'. / Jensen, Peter B.; Jensen, Lars J.; Brunak, Søren.

    In: Nature Reviews. Genetics, Vol. 14, No. 1, 2013, p. -.

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

  47. Published

    Simulation Tool for Designing off-Grid PV Applications for the Urban Environments. / Poulsen, Peter Behrensdorff; Dam-Hansen, Carsten; Thorseth, Anders; Thorsteinsson, Sune; Lindén, Johannes; Petersen, Paul Michael; Mira Albert, Maria del Carmen; Knott, Arnold; Norby, Poul; Jensen, Allan Krogh; Mogensen, Ib; Lyhne, Morten; Herbst, Silla; Bay, Anne.

    Proceedings of the 28th EU PVSEC. 2013. p. 5CV.7.41.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2013

  48. Published
  49. Published

    Structure and Magnetic Properties of Cu3Ni2SbO6 and Cu3Co2SbO6 Delafossites with Honeycomb Lattices. / Roudebush, J. H.; Andersen, Niels Hessel; Ramlau, R.; Garlea, V. O.; Toft-Petersen, R.; Norby, Poul; Schneider, R.; Hay, J. N.; Cava, R. J.

    In: Inorganic Chemistry, Vol. 52, No. 10, 2013, p. 6083-6095.

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

  50. Published

    Surface adsorption in strontium chloride ammines. / Ammitzbøll, Andreas L.; Lysgaard, Steen; Klukowska, Agata; Vegge, Tejs; Quaade, Ulrich J.

    In: Journal of Chemical Physics, Vol. 138, No. 16, 2013, p. 164701.

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

  51. Published
  52. Published
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