Theoretical atomic scale design
- 2013
- Published
Absorption spectra of trapped holes in anatase TiO2. / Zawadzki, Pawel.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 17, 2013, p. 8647-8651.Publication: Research - peer-review › Journal article – Annual report year: 2013
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Avoiding pitfalls in the modeling of electrochemical interfaces. / Björketun, Mårten; Zeng, Zhenhua; Ahmed, Rizwan; Tripkovic, Vladimir; Thygesen, Kristian S.; Rossmeisl, Jan.
In: Chemical Physics Letters, Vol. 555, 2013, p. 145-148.Publication: Research - peer-review › Journal article – Annual report year: 2013
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Catalytic Conversion of Carbohydrates. / Osmundsen, Christian Mårup; Dahl, Søren (Supervisor); Taarning, Esben (Supervisor); Rossmeisl, Jan (Supervisor).
Kgs. Lyngby : Technical University of Denmark, 2013. 66 p.Publication: Research › Ph.d. thesis – Annual report year: 2013
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Development of new catalysts for water electrolysis. / Hernandez-Fernandez, Patricia (Author); Paoli, Elisa Antares (Author); Frydendal, Rasmus (Author); Stephens, Ifan (Author); Rossmeisl, Jan (Author); Chorkendorff, Ib (Author).
2013. International Symposium on Water Electrolysis and Hydrogen as part of the future Renewable Energy System, Copenhagen, Denmark, 10-05-13.Publication: Research › Sound/Visual production (digital) – Annual report year: 2013
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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
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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
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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
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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
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Generalized trends in the formation energies of perovskite oxides. / Zeng, Zhenhua; Calle-Vallejo, Federico; Mogensen, Mogens Bjerg; Rossmeisl, Jan.
In: Physical Chemistry Chemical Physics, Vol. 15, No. 20, 2013, p. 7526-7533.Publication: Research - peer-review › Journal article – Annual report year: 2013
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Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction. / Björketun, Mårten E.; Tripkovic, Vladimir; Skúlason, Egill; Rossmeisl, Jan.
In: Catalysis Today, Vol. 202, 2013, p. 168-174.Publication: Research - peer-review › Journal article – Annual report year: 2013