Theoretical atomic scale design
- 2013
- Published
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
- Published
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
- Published
Oxygen reduction and evolution at single-metal active sites : Comparison between functionalized graphitic materials and protoporphyrins. / Calle-Vallejo, F.; Martínez, J.I.; García Lastra, Juan Maria; Abad, E.; Koper, M.T.M.
In: Surface Science, Vol. 607, 2013, p. 47-53.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
Valence photoelectron spectra of alkali bromides calculated within the propagator theory. / Karpenko, Alexander; Iablonskyi, Denys; Aksela, Helena.
In: Journal of Chemical Physics, Vol. 138, No. 16, 2013, p. 164315.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Random phase approximation applied to solids, molecules, and graphene-metal interfaces : From van der Waals to covalent bonding. / Olsen, Thomas; Thygesen, Kristian S.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 87, No. 7, 2013, p. 075111.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
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