Atomic scale modelling and materials
- Research › Journal article
- Published
Surface adsorption in strontium chloride ammines. / Ammitzbøll, Andreas L.; Lysgaard, Steen; Klukowska, Agata; Vegge, Tejs; Quaade, Ulrich J.
In: Journal of Chemical Physics, Vol. 138, No. 16, 2013, p. 164701.Publication: Research - peer-review › Journal article – Annual report year: 2013
- 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
Analysis of the decomposition gases from α and β-Cd(BH4)2 synthesized by temperature controlled mechanical milling. / Blanchard, Didier; Zatti, Matteo; Vegge, Tejs.
In: Journal of Alloys and Compounds, Vol. 547, 2012, p. 76-80.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Hindered rotational energy barriers of BH4- tetrahedra in β-Mg(BH4)2 from quasielastic neutron scattering and DFT calculations. / Blanchard, Didier; Maronsson, Jon Bergmann; Riktor, M.D.; Kheres, J.; Sveinbjörnsson, Dadi Þorsteinn; Gil Bardají, E.; Léon, A.; Juranyi, F.; Wuttke, J.; Lefmann, K.; Hauback, B.C.; Fichtner, M.; Vegge, Tejs.
In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 116, No. 2, 2012, p. 2013-2023.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy. / Bork, Nicolai Christian; Eurenius, K. E. J.; Rossmeisl, Jan; Knee, C. S.; Vegge, Tejs.
In: Journal of Applied Physics, Vol. 112, No. 3, 2012, p. 033705.Publication: Research - peer-review › Journal article – Annual report year: 2012
- 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 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
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
- Published
Dynamical Properties of a Ru/MgAl2O4 Catalyst during Reduction and Dry Methane Reforming. / Kehres, Jan; Jakobsen, Jon Geest ; Andreasen, Jens Wenzel; Wagner, Jakob Birkedal; Liu, Haihua; Molenbroek, Alfons ; Sehested, Jens; Chorkendorff, Ib; Vegge, Tejs.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 116, 2012, p. 21407−21415.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Resolving the stability and structure of strontium chloride amines from equilibrium pressures, XRD and DFT. / Lysgaard, Steen; Ammitzbøll, Andreas L. ; Johnsen, Rune; Norby, Poul; Quaade, Ulrich J.; Vegge, Tejs.
In: International Journal of Hydrogen Energy, Vol. 37, No. 24, 2012, p. 18927-18936.Publication: Research - peer-review › Journal article – Annual report year: 2012