Atomic scale modelling and materials

  1. 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

  2. Published

    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, Vol. 665, 2016, p. 165–172.

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

  3. Published

    Oxygen Reduction Reaction on Pt Overlayers Deposited onto a Gold Film: Ligand, Strain, and Ensemble Effect. / Deng, Yu-Jia; Tripkovic, Vladimir; Rossmeisl, Jan; Arenz, Matthias.

    In: A C S Catalysis, Vol. 6, No. 2, 2016, p. 671-676.

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

  4. 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

  5. Published
  6. Published

    Complex hydrides as room-temperature solid electrolytes for rechargeable batteries. / Jongh, P. E. de ; Blanchard, D.; Matsuo, M.; Udovic, T. J. ; Orimo, S.

    In: Applied Physics A, Vol. 122, No. 3, 251, 2016.

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

  7. E-pub ahead of print

    Interface-Induced Renormalization of Electrolyte Energy Levels in Magnesium Batteries. / Kumar, Nitin; Siegel, Donald J.

    In: Journal of Physical Chemistry Letters, Vol. 7, 2016, p. 874-881.

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

  8. Published
  9. Published
  10. Published

    Theoretical Limiting Potentials in Mg/O2 Batteries. / Smith, Jeffrey G.; Naruse, Junichi; Hiramatsu, Hidehiko; Siegel, Donald Jason.

    In: Chemistry of Materials, Vol. 28, No. 5, 2016, p. 1390-1401.

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

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