Atomic scale modelling and materials

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  1. 2013
  2. 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-review › Journal article – Annual report year: 2012

  3. Published

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

    2013. Abstract from 245th ACS National Meeting & Exposition, New Orleans, LA, United States.

    Publication: Research - peer-review › Conference abstract for conference – Annual report year: 2013

  4. Published

    DFT based study of transition metal nano-clusters for electrochemical NH3 production. / Howalt, Jakob Geelmuyden; Bligaard, Thomas ; Rossmeisl, Jan; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 15, 2013, p. 7785-7795.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  5. Published

    DFT+U study of polaronic conduction in Li2O2 and Li2CO3 : Implications for Li-air batteries. / García Lastra, Juan Maria; Myrdal, J.S.G.; Christensen, Rune; Thygesen, K.S.; Vegge, T.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 11, 2013, p. 5568-5577.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  6. Published

    DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-air Batteries. / García Lastra, Juan Maria; Mýrdal, Jón Steinar Garðarsson; Christensen, Rune; Thygesen, Kristian Sommer; Vegge, Tejs.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, 2013, p. 5568-5577.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  7. Published

    Effect of Heat Treatment on the Lithium Ion Conduction of the LiBH4–LiI Solid Solution. / Sveinbjörnsson, Dadi Þorsteinn; Mýrdal, Jón Steinar Garðarsson; Blanchard, Didier; Bentzen, Janet Jonna; Hirata , Takumi ; Mogensen, Mogens Bjerg; Norby, Poul; Orimo, Shin-Ichi ; Vegge, Tejs.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 7, 2013, p. 3249–3257.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  8. 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-review › Journal article – Annual report year: 2013

  9. E-pub ahead of print

    Li-ion conduction in the LiBH4:LiI system from Density Functional Theory calculations and Quasi-Elastic Neutron Scattering. / Mýrdal, Jón Steinar Garðarsson; Blanchard, Didier; Sveinbjörnsson, Dadi Þorsteinn; Vegge, Tejs.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 2013.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  10. 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-review › Journal article – Annual report year: 2013

  11. E-pub ahead of print

    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, 2013.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  12. Accepted

    Surface States of Strontium Chloride Ammines. / Ammitzbøll, A.L.; Lysgaard, Steen; Klukowska, A.; Vegge, Tejs.

    In: Journal of Chemical Physics, 2013.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  13. 2012
  14. Published

    A method for finding the ridge between saddle points applied to rare event rate estimates. / Maronsson, Jon Bergmann; Jónsson, Hannes; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 8, 2012, p. 2884-2891.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  15. Published

    Analysis of the decomposition gases from α and β-Cd(BH4)2 synthesized by temperature controlled mechanical milling. / Blanchard, Didier; Zatti, Matteo; Vegge, Tejs.

    In: Journal of Alloys and Compounds, Vol. 547, 2012, p. 76-80.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  16. Published

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

    2012. Poster session presented at 16th International Conference on Positron Annihilation (ICPA-16), Bristol, United Kingdom.

    Publication: Research - peer-review › Poster – Annual report year: 2012

  17. Accepted

    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.

    In: New and Future Developments in Catalysis: Batteries, Hydrogen Storage and Fuel Cell. ed. / Steven Suib. Elsevier Science, 2012.

    Publication: Research - peer-review › Book chapter – Annual report year: 2012

  18. Published

    Computational Screening of Mixed Metal Halide Ammines. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich; Vegge, Tejs.

    2012. Abstract from 1st European Early Stage Researchers’ Conference on Hydrogen Storage, Belgrade, Serbia.

    Publication: Research - peer-review › Conference abstract for conference – Annual report year: 2012

  19. Published

    Dynamical Properties of a Ru/MgAl2O4 Catalyst during Reduction and Dry Methane Reforming. / Kehres, Jan; Jakobsen, Jon Geest ; Andreasen, Jens Wenzel; Wagner, Jakob Birkedal; Liu, Haihua; Molenbroek, Alfons ; Sehested, Jens; Chorkendorff, Ib; Vegge, Tejs.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 116, 2012, p. 21407−21415.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  20. Published

    Free volume dilatation in polymers by ortho-positronium. / Winberg, P.; Eldrup, Morten Mostgaard; Maurer, F.H.J.

    In: Journal of Chemical Physics, Vol. 136, 2012, p. 244902.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  21. Published

    Genetic Algorithms for Improved Stabilty of Nanoparticle Catalysts. / Lysgaard, Steen; Bliggard, Thomas ; Vegge, Tejs.

    2012. Poster session presented at Symposium on The Future of Catalysis, Stanford, United States.

    Publication: Research - peer-review › Poster – Annual report year: 2012

  22. Published

    Hindered rotational energy barriers of BH4- tetrahedra in β-Mg(BH4)2 from quasielastic neutron scattering and DFT calculations. / Blanchard, Didier; Maronsson, Jon Bergmann; Riktor, M.D.; Kheres, J.; Sveinbjörnsson, Dadi Þorsteinn; Gil Bardají, E.; Léon, A.; Juranyi, F.; Wuttke, J.; Lefmann, K.; Hauback, B.C.; Fichtner, M.; Vegge, Tejs.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 116, No. 2, 2012, p. 2013-2023.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  23. Published

    Identifying Reaction Pathways and their Environments : Methods and Applications. / Maronsson, Jon Bergmann; Vegge, Tejs (Supervisor); Jónsson, Hannes (Supervisor).

    2012. 126 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2012

  24. Published

    Measurement of AC losses in a racetrack superconducting coil made from YBCO coated conductor. / Seiler, Eugen; Abrahamsen, Asger Bech; Kovac, Jan; Wichmann, Mike; Træholt, Chresten.

    In: Physics Procedia, Vol. 36, 2012, p. 980-984.

    Publication: Research - peer-review › Conference article – Annual report year: 2012

  25. Published

    Plasma properties during RF magnetron sputtering of lithium phosphorous oxynitride thin films. / Stamate, Eugen; Christiansen, Ane Sælland; Jensen, Søren Højgaard; Norby, Poul; Holtappels, Peter.

    In: Proceedings of the Thirteenth International Conference on Plasma Surface Engineering. 2012.

    Publication: Research - peer-review › Article in proceedings – Annual report year: 2012

  26. Published

    Resolving the stability and structure of strontium chloride amines from equilibrium pressures, XRD and DFT. / Lysgaard, Steen; Ammitzbøll, Andreas L. ; Johnsen, Rune; Norby, Poul; Quaade, Ulrich J.; Vegge, Tejs.

    In: International Journal of Hydrogen Energy, Vol. 37, No. 24, 2012, p. 18927-18936.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  27. Published

    Synthesis, crystal structure and thermal properties of Ca6(C12H14O4)4(CO3)(OH)2(H2O)x – a 3D inorganic hybrid material. / Nielsen, Renie Birkedal; Norby, Poul; Kongshaug, Kjell Ove; Fjellvåg, Helmer.

    In: Dalton Transactions (Print Edition), Vol. 41, No. 39, 2012, p. 12082-12089.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

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