Atomic scale modelling and materials

  1. 2015
  2. Published
  3. Published

    Solid solution barium–strontium chlorides with tunable ammonia desorption properties and superior storage capacity. / Bialy, Agata ; Jensen, Peter Bjerre; Blanchard, Didier; Vegge, Tejs; Quaade, Ulrich J.

    In: Journal of Solid State Chemistry, Vol. 221, 2015, p. 32–36.

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

  4. 2014
  5. Published

    5bv.3.21 PV led engine : PV led engine characterization lab for standalone light to light systems. / Thorsteinsson, Sune; Poulsen, Peter Behrensdorff; Dam-Hansen, Carsten; Lindén, Johannes; Hansen, Søren Stentoft; Mira Albert, Maria del Carmen; Knott, Arnold; Norby, Poul.

    2014. Poster session presented at 29th of the European Photovoltaic Energy Conference and Exhibition , Amsterdam, Netherlands.

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

  6. 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

  7. Published

    Asymmetric Response toward Molecular Fluorination in Binary Copper–Phthalocyanine/Pentacene Assemblies. / de Oteyza, D. G.; García Lastra, Juan Maria; Goiri, E.; El-Sayed, A.; Wakayama, Y.; Ortega, J. E.

    In: Journal of Physical Chemistry C, Vol. 118, No. 32, 2014, p. 18626-18630.

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

  8. 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

  9. Published
  10. 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

  11. 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

  12. Published

    Degradation Studies on LiFePO4 cathode. / Scipioni, Roberto; Jørgensen, Peter Stanley; Hjelm, Johan; Norby, Poul; Rasmussen, Claus Nygaard; Jensen, Søren Højgaard.

    In: Electrochemical Society. Meeting Abstracts, Vol. MA2014-02, No. 5, 2014, p. 382.

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

  13. Published

    Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J.; Vegge, Tejs.

    In: Physical Chemistry Chemical Physics, Vol. 16, 2014, p. 19732-19740.

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

  14. 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

  15. 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

  16. Published
  17. Published

    Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers. / Calle-Vallejo, Federico; Martinez, Jose I.; García Lastra, Juan Maria; Sautet, Philippe; Loffreda, David.

    In: Angewandte Chemie (International Edition), Vol. 53, No. 32, 2014, p. 8316-8319.

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

  18. Published

    Formic Acid Oxidation at Platinum-Bismuth Clusters. / Lovic, J. D.; Stevanovic, S. I.; Tripkovic, D. V.; Tripkovic, Vladimir; Stevanovic, R. M.; Popovic, K. Dj.; Jovanovic, V. M.

    In: Electrochemical Society. Journal, Vol. 161, No. 9, 2014, p. H547-H554.

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

  19. 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

  20. 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

  21. Published

    Impedance perspectives on Li-air battery overpotentials. / Højberg, Jonathan; McCloskey, Bryan D. ; Luntz, Alan C. ; Hjelm, Johan; Johansen, Keld; Norby, Poul; Vegge, Tejs.

    2014. Abstract from Nordisk Batterikonferens 2013 (NORDBATT), Uppsala, Sweden.

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

  22. Published

    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, Vol. 18, No. 8, 2014, p. 2157-2166.

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

  23. 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

  24. Published

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

    In: Electrochemical Society. Meeting Abstracts, 2014.

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

  25. 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

  26. Published
  27. E-pub ahead of print

    Nanoconfined LiBH4 as a Fast Lithium Ion Conductor. / Blanchard, Didier; Nale, Angeloclaudio ; Sveinbjörnsson, Dadi Þorsteinn; Eggenhuisen, Tamara M. ; Verkuijlen, Margriet H. W. ; Suwarno, Dr.; Vegge, Tejs; Kentgens, Arno P. M. ; Jongh, Petra E. de .

    In: Advanced Functional Materials, 2014.

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

  28. 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

  29. Published
  30. Published

    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, Vol. 53, No. 13, 2014, p. 6534–6543.

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

  31. Published

    Residual stresses in a co-sintered SOC half-cell during post-sintering cooling. / Charlas, Benoit; Chatzichristodoulou, Christodoulos; Brodersen, Karen; Kwok, Kawai; Norby, Poul; Chen, Ming; Frandsen, Henrik Lund.

    2014. Paper presented at European fuel cell 2014 - 11th European SOFC and SOE Forum 2014, Lucerne, Switzerland.

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

  32. 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

  33. 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

  34. E-pub ahead of print
  35. 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

  36. Published

    Synthesis of tungsten oxide nanoparticles using a hydrothermal method at ambient pressure. / Ahmadi, Majid; Younesi, Reza; Guinel, Maxime J-F.

    In: Journal of Materials Research, Vol. 29, No. 13, 2014, p. 1424-1430.

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

  37. Published
  38. Published
  39. Published
  40. Published

    Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution. / Karlsson, Rasmus K. B.; Hansen, Heine Anton; Bligaard, Thomas ; Cornell, Ann; Pettersson, Lars G. M.

    In: Electrochimica Acta, Vol. 146, 2014, p. 733-740.

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

  41. 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

  42. 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

  43. 2013
  44. 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

  45. Published
  46. Published
  47. 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

  48. 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

  49. Published
  50. 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

  51. 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

  52. 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

  53. 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

  54. Published
  55. 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

  56. 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

  57. 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

  58. Published
  59. 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

  60. Published
  61. Published
  62. 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

  63. 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

  64. 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

  65. 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

  66. 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

  67. 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

  68. 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

  69. Published
  70. Published
  71. 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

  72. 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

  73. 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

  74. 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

  75. 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

  76. 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

  77. Published
  78. 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

  79. 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

  80. Published
  81. Published
  82. Published

    The Lithium-Air Battery: How Difficult Is to Make It Rechargeable?. / Younesi, Reza.

    2013. Abstract from Nordisk Batterikonferens 2013 (NORDBATT), Uppsala, Sweden.

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

  83. Published

    Theoretical Investigations of Novel Materials for Nitrogen Fixation. / Howalt, Jakob Geelmuyden; Vegge, Tejs (Supervisor); Bligaard, Thomas (Supervisor).

    Technical University of Denmark (DTU), 2013. 203 p.

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

  84. Published

    Thin Film Lithium Ion Batteries for High Power Density Storage - Status and Perspective. / Stamate, Eugen (Invited author); Christiansen, Ane Sælland (Invited author).

    2013. Abstract from 1st International Workshop on Solution Plasma and Molecular Technologies, Tokyo, Japan.

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

  85. Published

    Volume of Oxide Vacancies in Fluorite and Perovskite Structured Oxides. / Mogensen, Mogens Bjerg (Invited author); Norby, Poul (Invited author); Chatzichristodoulou, Christodoulos (Invited author); Hendriksen, Peter Vang (Invited author).

    2013. Arthur S. Nowick Memorial Symposium, Kyoto, Japan, 07/06/13.

    Publication: ResearchSound/Visual production (digital) – Annual report year: 2013

  86. 2012
  87. 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-reviewJournal article – Annual report year: 2012

  88. Published

    Analyzing Cell Resistance with Electrochemical Impedance Spectroscopy in Lithium-Air Batteries. / Højberg, Jonathan.

    2012. Abstract from Beyond Lithium Ion V, Berkeley, CA, United States.

    Publication: Research - peer-reviewConference abstract for conference – Annual report year: 2012

  89. 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-reviewPoster – Annual report year: 2012

  90. 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-reviewConference abstract for conference – Annual report year: 2012

  91. Published
  92. 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-reviewJournal article – Annual report year: 2012

  93. 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-reviewJournal article – Annual report year: 2012

  94. 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-reviewPoster – Annual report year: 2012

  95. 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-reviewJournal article – Annual report year: 2012

  96. Published

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

    2012. 126 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2012

  97. 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-reviewConference article – Annual report year: 2012

  98. 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.

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

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2012

  99. 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-reviewJournal article – Annual report year: 2012

  100. 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-reviewJournal article – Annual report year: 2012

  101. Published

    The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy. / Bork, Nicolai Christian; Eurenius, K. E. J.; Rossmeisl, Jan; Knee, C. S.; Vegge, Tejs.

    In: Journal of Applied Physics, Vol. 112, No. 3, 2012, p. 033705.

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

  102. Published

    The iron member of the CPO-27 coordination polymer series: Synthesis, characterization, and intriguing redox properties. / Märcz, Matthias; Johnsen, Rune; Dietzel, Pascal D.C.; Fjellvåg, Helmer.

    In: Microporous and Mesoporous Materials, Vol. 157, 2012, p. 62-74.

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

  103. 2011
  104. Published
  105. Published

    Reaktive kraftfelter : en genvej til realistiske simuleringer af kemiske reaktioner?. / Jensen, Peter Bjerre; Fristrup, Peter.

    In: Dansk Kemi, Vol. 92, No. 12, 2011, p. 27-29.

    Publication: CommunicationJournal article – Annual report year: 2012

  106. 2007
  107. Published

    Indirect, Reversible High-Density Hydrogen Storage in Compact Metal Ammine Salts. / Hummelshøj, J.; Sørensen, Rasmus Zink; Klerke, Asbjørn; Reves, J.B.; Vegge, Tejs; Nørskov, Jens Kehlet; Christensen, Claus H.

    2007. Poster session presented at International symposium on materials issues in a hydrogen economy, Richmond, Virginia, United States.

    Publication: Research - peer-reviewPoster – Annual report year: 2007

  108. 2006
  109. Published

    Dehydrogenation kinetics of pure and nickel-doped magnesium hydride investigated by in situ time-resolved powder X-ray diffraction. / Jensen, T.R.; Andreasen, A.; Vegge, Tejs; Andreasen, Jens Wenzel; Ståhl, Kenny; Pedersen, Allan Schrøder; Nielsen, Martin Meedom; Molenbroek, A.M.; Besenbacher, F.

    In: International Journal of Hydrogen Energy, Vol. 31, No. 14, 11.2006, p. 2052-2062.

    Publication: Research - peer-reviewJournal article – Annual report year: 2006

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