Theoretical atomic scale design
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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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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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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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Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes.. / Zeng, Zhenhua; Björketun, Mårten E; Ebbesen, Sune; Mogensen, Mogens B; Rossmeisl, Jan.
In: Physical Chemistry Chemical Physics, Vol. 15, No. 18, 2013, p. 6769-6772.Publication: Research - peer-review › Journal article – Annual report year: 2013
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Spatially resolved quantum plasmon modes in metallic nano-films from first-principles. / Andersen, Kirsten; Jacobsen, Karsten W.; Thygesen, Kristian S.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 24, 2012, p. 245129.Publication: Research - peer-review › Journal article – Annual report year: 2013
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Internal electric fields and color shift in Cr3+-based gemstones. / Aramburu, J. A.; Garcia-Fernandez, P.; García Lastra, Juan Maria; Barriuso, M. T.; Moreno, M.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 24, 2012, p. 245118.Publication: Research - peer-review › Journal article – Annual report year: 2012
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Design of an Active Site towards Optimal Electrocatalysis : Overlayers, Surface Alloys and Near‐Surface Alloys of Cu/Pt(111). / Bandarenka, Aliaksandr S.; Varela Gasque, Ana Sofia; Karamad, Mohammedreza; Vallejo, Federico Calle; Bech, Lone; Pérez Alonso, Francisco; Rossmeisl, Jan; Stephens, Ifan E. L.; Chorkendorff, Ib.
In: Angewandte Chemie, Vol. 124, No. 47, 2012, p. 12015-12018.Publication: Research - peer-review › Journal article – Annual report year: 2012
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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
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Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces. / Calle-Vallejo, F.; Martínez, J. I.; García Lastra, Juan Maria; Rossmeisl, J.; Koper, M. T. M.
In: Physical Review Letters, Vol. 108, No. 11, 2012, p. 116103.Publication: Research - peer-review › Journal article – Annual report year: 2012
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Carbon sp chains in graphene nanoholes. / Castelli, Ivano Eligio; Ferri, Nicola; Onida, Giovanni; Manini, Nicola.
In: Journal of Physics: Condensed Matter, Vol. 24, No. 10, 2012, p. 104019.Publication: Research - peer-review › Journal article – Annual report year: 2012