Atomic scale modelling and materials

  1. 2015
  2. E-pub ahead of print
  3. Published

    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, Vol. 27, No. 13, 2015, p. 4552–4561.

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

  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

    Impedance-Based Battery Management for Metal-O2 Systems. / Christensen, Andreas Elkjær; Højberg, Jonathan; Norby, Poul; Vegge, Tejs.

    In: Electrochemical Society. Journal, Vol. 162, No. 10, 2015, p. A2075-A2079.

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

  17. 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

  18. 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

  19. Published
  20. 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

  21. Published
  22. Published
  23. 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

  24. 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

  25. Published
  26. 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

  27. 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

  28. 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

  29. Published

    Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations. / Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine Anton; Vegge, Tejs.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 119, 2015, p. 17596−17601.

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

  30. 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

  31. Published
  32. 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

  33. 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

  34. 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

  35. 2014
  36. 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

  37. 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

  38. 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

  39. 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

  40. Published
  41. 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

  42. 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

  43. 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

  44. 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

  45. Published
  46. 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

  47. 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

  48. 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

  49. Published
  50. 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

  51. 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

  52. 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

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