Atomic scale modelling and materials
- 2011
- Published
Reaktive kraftfelter : en genvej til realistiske simuleringer af kemiske reaktioner?. / Jensen, Peter Bjerre; Fristrup, Peter.
In: Dansk Kemi, Vol. 92, No. 12, 2011, p. 27-29.Publication: Communication › Journal article – Annual report year: 2012
- 2012
- Published
A method for finding the ridge between saddle points applied to rare event rate estimates. / Maronsson, Jon Bergmann; Jónsson, Hannes; Vegge, Tejs.
In: Physical Chemistry Chemical Physics, Vol. 14, No. 8, 2012, p. 2884-2891.Publication: Research - peer-review › Journal article – Annual report year: 2012
- 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
Cavity nucleation and growth during helium implantation and neutron irradiation of Fe and steel. / Eldrup, Morten Mostgaard; Singh, Bachu Narain.
2012. Poster session presented at 16th International Conference on Positron Annihilation (ICPA-16), Bristol, United Kingdom.Publication: Research - peer-review › Poster – Annual report year: 2012
- Accepted
Computational design of catalysts, electrolytes and materials for energy storage. / Vegge, Tejs; Howalt, Jakob Geelmuyden; Lysgaard, Steen; Mýrdal, Jón Steinar Garðarsson; Bork, N.; Hummelshøj, Jens Strabo.
In: New and Future Developments in Catalysis: Batteries, Hydrogen Storage and Fuel Cell. ed. / Steven Suib. Elsevier Science, 2012.Publication: Research - peer-review › Book chapter – Annual report year: 2012
- Published
Computational Screening of Mixed Metal Halide Ammines. / Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich; Vegge, Tejs.
2012. Abstract from 1st European Early Stage Researchers’ Conference on Hydrogen Storage, Belgrade, Serbia.Publication: Research - peer-review › Conference abstract for conference – Annual report year: 2012
- 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
Free volume dilatation in polymers by ortho-positronium. / Winberg, P.; Eldrup, Morten Mostgaard; Maurer, F.H.J.
In: Journal of Chemical Physics, Vol. 136, 2012, p. 244902.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Genetic Algorithms for Improved Stabilty of Nanoparticle Catalysts. / Lysgaard, Steen; Bliggard, Thomas ; Vegge, Tejs.
2012. Poster session presented at Symposium on The Future of Catalysis, Stanford, United States.Publication: Research - peer-review › Poster – 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