Atomic scale modelling and materials

  1. 2016
  2. Published

    Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics. / de Oteyza, Dimas G.; García Lastra, Juan Maria; Toma, Francesca M.; Borghetti, Patrizia; Floreano, Luca; Verdini, Alberto; Cossaro, Albano; Pho, Toan V.; Wudl, Fred; Ortega, J. Enrique.

    In: Journal of Physical Chemistry Letters, Vol. 7, No. 1, 2016, p. 90-95.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  3. Published

    Elastic Properties of the Solid Electrolyte Li7La3Zr2O12 (LLZO). / Yu, Seungho; Schmidt, Robert D. ; Garcia-Mendez, Regina; Herbert, Erik; J. Dudney, Nancy; B. Wolfenstine, Jeffrey; Sakamoto, Jeff; Siegel, Donald Jason.

    In: Chemistry of Materials, Vol. 28, 2016, p. 197-206.

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

  4. Published
  5. Published

    Electroreduction of N2 to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V – A DFT guide for experiments. / Abghoui, Younes ; Garden, Anna L. ; Howalt, Jakob Geelmuyden; Vegge, Tejs; Skúlason, Egill.

    In: A C S Catalysis, Vol. 6, 2016, p. 635–646.

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

  6. 2015
  7. 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

  8. Published
  9. Published
  10. Published

    Analysis of the Interphase on Carbon Black Formed in High Voltage Batteries. / Younesi, Reza; Christiansen, Ane Sælland; Scipioni, Roberto; Ngo, Duc-The; Simonsen, Søren Bredmose; Edström, Kristina; Hjelm, Johan; Norby, Poul.

    2015. Abstract from Nordic Battery Conference 2015, Trondheim, Norway.

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

  11. 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

  12. 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

  13. Published
  14. E-pub ahead of print

    Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon. / Bhowmik, Arghya; Malik, R.; Prakash, S.; Sarkar, Tanmay ; Bharadwaj, Mridula Dixit ; Aich, S.; Ghosh, Sourov.

    In: Journal of Alloys and Compounds, 2015.

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

  15. 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

  16. Published

    Computational Analysis and Design of New Materials for Metal-Air Batteries. / Mekonnen, Yedilfana Setarge; Vegge, Tejs (Supervisor); García Lastra, Juan Maria (Supervisor); Hummelshøj, Jens Strabo.

    DTU Energy, 2015. 143 p.

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

  17. Published

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

    In: Materials Science and Technology, Vol. 31, No. 13a, 2015, p. 1560-1563.

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

  18. Published
  19. Published
  20. 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

  21. 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

  22. 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

  23. Published

    Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Study. / Hu, Qiang; Colmenares Rausseo, Luis César ; Martinez, Umberto ; Dahl, Paul Inge ; García Lastra, Juan Maria; Vullum, Per Erik ; Svenum, Ingeborg-Helene ; Vegge, Tejs.

    In: A C S Applied Materials and Interfaces, Vol. 7, No. 50, 2015, p. 27782–27795.

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

  24. Published
  25. Published
  26. Published

    Functional Analysis of Battery Management Systems using Multi-Cell HIL Simulator. / Barreras, Jorge Varela; Swierczynski, Maciej Jozef; Schaltz, Erik; Andreasen, Søren Juhl; Fleischer, Christian; Sauer, Dirk Uwe; Christensen, Andreas Elkjær.

    Proceedings of the 2015 Tenth International Conference on Ecological Vehicles and Renewable Energies (ever). 2015.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2015

  27. 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

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