Atomic scale modelling and materials

  1. 2015
  2. E-pub ahead of print

    Accelerated DFT-Based Design of Materials for Ammonia Storage. / Jensen, Peter Bjerre; Bialy, Agata ; Blanchard, Didier; Lysgaard, Steen; Reumert, Alexander K. ; Quaade, Ulrich J.; Vegge, Tejs.

    In: Chemistry of Materials, 2015.

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

  3. E-pub ahead of print
  4. Published
  5. Published

    An Electrochemical Impedance Spectroscopy Investigation of the Overpotentials in Li−O2 Batteries. / Højberg, Jonathan; McCloskey, Bryan D. ; Hjelm, Johan; Vegge, Tejs; Johansen, Keld; Norby, Poul; Luntz, Alan C. .

    In: A C S Applied Materials and Interfaces, Vol. 7, No. 7, 2015, p. 4039−4047.

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

  6. Published

    Capillary based Li-air batteries for in situ synchrotron X-ray powder diffraction studies. / Storm, Mie Møller; Johnsen, Rune E.; Younesi, Reza; Norby, Poul.

    In: Journal of Materials Chemistry A, Vol. 3, No. 6, 2015, p. 3113-3119.

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

  7. Published

    Comparison Study of YBa2Cu3O7-x Films Deposited by Using Various Carboxylate Solutions. / Yue, Zhao; Torres, P.; Norby, Poul; Wulff, Anders Christian; Grivel, Jean-Claude.

    In: IEEE Transactions on Applied Superconductivity, Vol. 25, No. 3, 2015, p. 6600204.

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

  8. E-pub ahead of print

    Computational thermodynamics in electric current metallurgy. / Bhowmik, Arghya; Qin, R.S. .

    In: Materials Science and Technology, 2015.

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

  9. Published
  10. Published

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

    In: E C S Transactions, Vol. 64, No. 22, 2015, p. 97-106.

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

  11. Published

    Depth profiling the solid electrolyte interphase on lithium titanate (Li4Ti5O12) using synchrotron-based photoelectron spectroscopy. / Nordh, Tim; Younesi, Reza; Brandell, Daniel; Edström, Kristina.

    In: Journal of Power Sources, Vol. 294, 2015, p. 173-179.

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

  12. Published

    Design of two-photon molecular tandem architectures for solar cells by ab initio theory. / Ørnsø, Kristian Baruël; García Lastra, Juan Maria; De La Torre, Gema; Rubio, Angel; Thygesen, Kristian Sommer.

    In: Chemical Science, Vol. 6, 2015, p. 3018-3025.

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

  13. Published
  14. Published

    Fundamental mechanisms in Li-air battery electrochemistry. / Højberg, Jonathan; Vegge, Tejs (Supervisor); Norby, Poul (Supervisor); Johansen, Keld (Supervisor).

    DTU Energy, 2015. 199 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2015

  15. Published

    Identifying Activity Descriptors for CO2 Electro-Reduction to Methanol on Rutile (110) Surfaces. / Bhowmik, Arghya; Hansen, Heine Anton; Vegge, Tejs.

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 32, 1859, 2015.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  16. Published

    Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries. / Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs.

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 31, 1781, 2015.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  17. Published

    In Situ High Resolution Synchrotron X-Ray Powder Diffraction Studies of Lithium Batteries. / Amri, Mahrez; Fitch, Andy; Norby, Poul.

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 2, 2015, p. 646.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  18. Published
  19. Published

    In Situ X‐Ray Diffraction Studies on Structural Changes of a P2 Layered Material during Electrochemical Desodiation/Sodiation. / Jung, Young Hwa; Christiansen, Ane Sælland; Johnsen, Rune E.; Norby, Poul; Kim, Do Kyung.

    In: Advanced Functional Materials, Vol. 25, No. 21, 2015, p. 3227-3237.

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

  20. Published
  21. Published

    Lithium salts for advanced lithium batteries: Li–metal, Li–O2, and Li–S. / Younesi, Reza; Veith, Gabriel M. ; Johansson, Patrik ; Edström, Kristina; Vegge, Tejs.

    In: Energy & Environmental Science, No. 8, 2015, p. 1905-1922.

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

  22. Published

    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, Vol. 25, No. 2, 2015, p. 184–192.

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

  23. Published
  24. Published

    Positron Annihilation Spectroscopy on LiBH4 and LiBH4:LiI superionic lithium conductors. / Eldrup, Morten Mostgaard; Blanchard, Didier; Sveinbjörnsson, Dadi Þorsteinn.

    2015. Abstract from 11th International Workshop on Positron and Positronium Chemistry, Goa, India.

    Publication: Research - peer-reviewConference abstract for conference – Annual report year: 2015

  25. Published

    Reactions and SEI Formation during Charging of Li-O2 Cells. / Højberg, Jonathan; Knudsen, Kristian Bastholm; Hjelm, Johan; Vegge, Tejs.

    In: E C S Electrochemistry Letters, Vol. 4, No. 7, 2015, p. A63-A66.

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

  26. 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; Nielsen, Ulla Gro; Edström, Kristina; Norby, Poul.

    In: Carbon, Vol. 85, 2015, p. 233-244.

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

  27. Published

    Reduction of a Ni/Spinel Catalyst for Methane Reforming. / Kehres, Jan; Andreasen, Jens Wenzel; Fløystad, Jostein Bø; Liu, Haihua; Molenbroek, Alfons; Jakobsen, Jon Geest; Chorkendorff, Ib; Nielsen, Jane Hvolbæk; Høydalsvik, Kristin; Breiby, Dag Werner; Vegge, Tejs.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, No. 3, 2015, p. 1424–1432.

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

  28. Published

    Size of oxide vacancies in fluorite and perovskite structured oxides. / Chatzichristodoulou, Christodoulos; Norby, Poul; Hendriksen, Peter Vang; Mogensen, Mogens Bjerg.

    In: Journal of Electroceramics, Vol. 34, No. 1, 2015, p. 100-107.

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

  29. 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

  30. Published

    Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts. / Li, Han-Jung; Lausche, Adam C.; Peterson, Andrew A.; Hansen, Heine Anton; Studt, Felix; Bligaard, Thomas .

    In: Surface Science, Vol. 641, 2015, p. 105-111.

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

  31. 2014
  32. 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

  33. Published

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

    In: E C S Electrochemistry Letters, Vol. 3, 2014, p. A15-A18.

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

  34. 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: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 118, No. 32, 2014, p. 18626-18630.

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

  35. 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

  36. Published
  37. Published

    Computational Design of New Materials for Ammonia Storage. / Jensen, Peter Bjerre; Vegge, Tejs (Supervisor); Quaade, Ulrich.

    Department of Energy Conversion and Storage, Technical University of Denmark, 2014. 137 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2014

  38. 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

  39. 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

  40. 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 (Online), Vol. MA2014-02, No. 5, 2014, p. 382.

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

  41. Published
  42. 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

  43. 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

  44. 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

  45. Published
  46. 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

  47. 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

  48. 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

  49. 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

  50. Published

    Hydrogen adsorption on bimetallic PdAu(111) surface alloys : minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement. / Takehiro, Naoki; Liu, Ping; Bergbreiter, Andreas; K. Nørskov, Jens; Behm, R. Juergen.

    In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 16, No. 43, 2014, p. 23930-23943.

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

  51. 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

  52. 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

  53. 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

  54. Published

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

    In: Electrochemical Society. Meeting Abstracts (Online), 2014.

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

  55. 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 (Online), Vol. MA2014-04, No. 2, 2014, p. 354-354.

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

  56. Published
  57. 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

  58. Published
  59. 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

  60. 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.

    Proceedings of 11th European SOFC and SOE Forum 2014. European Fuel Cell Forum, 2014. B1107.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2014

  61. 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

  62. 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

  63. 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

  64. 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

  65. Published
  66. Published
  67. Published

    The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production. / Howalt, Jakob Geelmuyden; Vegge, Tejs.

    In: Beilstein Journal of Nanotechnology, Vol. 5, No. 1, 2014, p. 111-120.

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

  68. 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

  69. 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

  70. 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

  71. 2013
  72. 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

  73. Published
  74. Published
  75. 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

  76. Published

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

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

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

  77. Published
  78. 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

  79. 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

  80. 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

  81. 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

  82. Published
  83. 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

  84. 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

  85. 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

  86. Published
  87. Published

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

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2013-02, No. 8, 2013, p. 20591-20591.

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

  88. Published
  89. Published
  90. 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

  91. 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

  92. 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

  93. Published

    ESS Technical Design Report. / Åberg, M.; Ahlfors, N. ; Ainsworth, R. ; Alba-Simionesco, C. ; Alimov, S. ; Aliouane, N. ; Alling, B. ; Andersson, Kasper Grann; Andersen, Niels Hessel; Hansen, Britt Rosendahl; Jensen, Mikael; Klinkby, Esben Bryndt; Bergbäck Knudsen, Erik; Lauritzen, Bent; Nielsen, J.B.; Nielsen, Sven Poul; Nonbøl, Erik; Norby, Poul; Poulsen, Henning Friis; Poulsen, Stefan Othmar; Rasmussen, Ove; Saxild, Finn B.; Severin, Gregory; Willendrup, Peter Kjær.

    European Spallation Source, 2013. 690 p.

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

  94. 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

  95. 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

  96. 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

  97. 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

  98. Published
  99. Published
  100. 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

  101. 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

  102. 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

  103. 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 (Online), Vol. MA2013-02, No. 9, 2013, p. 472-472.

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

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