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 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

  11. 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

  12. 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

  13. 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

  14. Published
  15. 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

  16. 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

  17. 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

  18. Published
  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. Published
  30. 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

  31. 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

  32. Published
  33. 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

  34. E-pub ahead of print

    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, 2014.

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

  35. 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

  36. 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

  37. 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

  38. E-pub ahead of print
  39. 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

  40. 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

  41. Published
  42. Published
  43. Published
  44. 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

  45. 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

  46. 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

  47. 2013
  48. 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

  49. Published
  50. Published
  51. 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

  52. 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

  53. Published
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