Atomic scale modelling and materials
- Accepted
Surface States of Strontium Chloride Ammines. / Ammitzbøll, A.L.; Lysgaard, Steen; Klukowska, A.; Vegge, Tejs.
In: Journal of Chemical Physics, 2013.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
DFT+U study of polaronic conduction in Li2O2 and Li2CO3 : Implications for Li-air batteries. / García Lastra, Juan Maria; Myrdal, J.S.G.; Christensen, Rune; Thygesen, K.S.; Vegge, T.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 11, 2013, p. 5568-5577.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-air Batteries. / García Lastra, Juan Maria; Mýrdal, Jón Steinar Garðarsson; Christensen, Rune; Thygesen, Kristian Sommer; Vegge, Tejs.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, 2013, p. 5568-5577.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
DFT based study of transition metal nano-clusters for electrochemical NH3 production. / Howalt, Jakob Geelmuyden; Bligaard, Thomas ; Rossmeisl, Jan; Vegge, Tejs.
In: Physical Chemistry Chemical Physics, Vol. 15, 2013, p. 7785-7795.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Computational screening of mixed metal halide ammines. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich; Vegge, Tejs.
2013. Abstract from 245th ACS National Meeting & Exposition, New Orleans, LA, United States.Publication: Research - peer-review › Conference abstract for conference – Annual report year: 2013
- Published
Reply to 'Mining electronic health records: an additional perspective'. / Jensen, Peter B.; Jensen, Lars J.; Brunak, Søren.
In: Nature Reviews. Genetics, Vol. 14, No. 1, 2013, p. -.Publication: Research - peer-review › Journal article – Annual report year: 2013
- E-pub ahead of print
Li-ion conduction in the LiBH4:LiI system from Density Functional Theory calculations and Quasi-Elastic Neutron Scattering. / Mýrdal, Jón Steinar Garðarsson; Blanchard, Didier; Sveinbjörnsson, Dadi Þorsteinn; Vegge, Tejs.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 2013.Publication: Research - peer-review › Journal article – Annual report year: 2013
- E-pub ahead of print
Structure and Magnetic Properties of Cu3Ni2SbO6 and Cu3Co2SbO6 Delafossites with Honeycomb Lattices. / Roudebush, J. H.; Andersen, Niels Hessel; Ramlau, R.; Garlea, V. O.; Toft-Petersen, R.; Norby, Poul; Schneider, R.; Hay, J. N.; Cava, R. J.
In: Inorganic Chemistry, 2013.Publication: Research - peer-review › Journal article – Annual report year: 2013
- 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-review › Journal article – Annual report year: 2013
- Published
Effect of Heat Treatment on the Lithium Ion Conduction of the LiBH4–LiI Solid Solution. / Sveinbjörnsson, Dadi Þorsteinn; Mýrdal, Jón Steinar Garðarsson; Blanchard, Didier; Bentzen, Janet Jonna; Hirata , Takumi ; Mogensen, Mogens Bjerg; Norby, Poul; Orimo, Shin-Ichi ; Vegge, Tejs.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 7, 2013, p. 3249–3257.Publication: Research - peer-review › Journal article – Annual report year: 2013