Theoretical atomic scale design
- 2011
- E-pub ahead of print
Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions. / Jónsson, E. Ö.; Thygesen, Kristian Sommer; Ulstrup, Jens; Jacobsen, Karsten Wedel.
In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 2011.Publication: Research - peer-review › Journal article – Annual report year: 2011
- Published
Ab initio charge analysis of pure and hydrogenated perovskites. / Bork, Nicolai Christian; Bonanos, Nikolaos; Rossmeisl, Jan; Vegge, Tejs.
In: Journal of Applied Physics, Vol. 109, No. 3, 2011, p. 033702.Publication: Research - peer-review › Journal article – Annual report year: 2011
- Published
Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like.. / Møgelhøj, Andreas; Kelkkanen, Kari André; Wikfeldt, K Thor; Schiøtz, Jakob; Mortensen, Jens Jørgen; Pettersson, Lars G M; Lundqvist, Bengt; Jacobsen, Karsten Wedel; Nilsson, Anders; Nørskov, Jens Kehlet.
In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 115, No. 48, 2011, p. 14149-14160.Publication: Research - peer-review › Journal article – Annual report year: 2011
- Published
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction of Pt. / Tritsaris, Georgios; Greeley, Jeffrey Philip; Rossmeisl, Jan; Nørskov, Jens Kehlet.
In: Catalysis Letters, Vol. 141, No. 7, 2011, p. 909-913.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Bio-inspired co-catalysts bonded to a silicon photocathode for solar hydrogen evolution. / Hou, Yidong (Invited author); Abrams, Billie (Invited author); Vesborg, Peter Christian Kjærgaard (Invited author); Björketun, Mårten (Invited author); Herbst, Korad (Invited author); Bech, Lone (Invited author); Seger, Brian (Invited author); Pedersen, Thomas (Invited author); Hansen, Ole (Invited author); Rossmeisl, Jan (Invited author); Dahl, Søren (Invited author); Nørskov, Jens Kehlet (Invited author); Chorkendorff, Ib (Invited author).
In: Proceedings of SPIE. ed. / Yasuhiro Tachibana. Vol. 8109 SPIE - International Society for Optical Engineering, 2011.Publication: Research - peer-review › Article in proceedings – Annual report year: 2011
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Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution. / Hou, Yidong; Abrams, Billie L.; Vesborg, Peter Christian Kjærgaard; Björketun, Mårten E.; Herbst, Konrad; Bech, Lone; Setti, Alessandro M.; Damsgaard, Christian Danvad; Pedersen, Thomas; Hansen, Ole; Rossmeisl, Jan; Dahl, Søren; Nørskov, Jens K.; Chorkendorff, Ib.
In: Nature Materials, Vol. 10, No. 6, 2011, p. 434-438.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Communication: Strong excitonic and vibronic effects determine the optical properties of Li₂O₂. / García Lastra, Juan Maria; Bass, J. D.; Thygesen, Kristian Sommer.
In: Journal of Chemical Physics, Vol. 135, No. 12, 2011, p. -.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Controlling the transmission line shape of molecular t-stubs and potential thermoelectric applications. / Stadler, Robert; Markussen, Troels.
In: Journal of Chemical Physics, Vol. 135, No. 15, 2011, p. 154109.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Cr3+-Doped Fluorides and Oxides: Role of Internal Fields and Limitations of the Tanabe–Sugano Approach. / Trueba, A.; García Lastra, Juan Maria; Garcia-Fernandez, P.; Aramburu, J.A.; Barriuso, M.T.; Moreno, M.
In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 115, No. 46, 2011, p. 13399-13406.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions. / Vallejo, Federico Calle; Martinez, Jose Ignacio; Rossmeisl, Jan.
In: Physical Chemistry Chemical Physics, Vol. 13, No. 34, 2011, p. 15639-15643.Publication: Research - peer-review › Journal article – Annual report year: 2011