Theoretical atomic scale design
- 2012
- Published
Mechanical properties of carbynes investigated by ab initio total-energy calculations. / Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 21, 2012, p. 214110.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes. / Tripkovic, Vladimir; Abild-Pedersen, Frank; Studt, Felix; Cerri, Isotta; Nagami, Tetsuo; Bligaard, Thomas; Rossmeisl, Jan.
In: ChemCatChem, Vol. 4, No. 2, 2012, p. 228-235.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces. / Tritsaris, G. A.; Rossmeisl, J.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 116, No. 22, 2012, p. 11980-11986.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
New cubic perovskites for one- and two-photon water splitting using the computational materials repository. / Castelli, Ivano Eligio; Landis, David; Thygesen, Kristian Sommer; Dahl, Søren; Chorkendorff, Ib; Jaramillo, Thomas F.; Jacobsen, Karsten Wedel.
In: Energy & Environmental Science, Vol. 5, No. 10, 2012, p. 9034-9043.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Observation of quantum interference in molecular charge transport. / Guedon, Constant M.; Valkenier, Hennie; Markussen, Troels; Thygesen, Kristian S.; Hummelen, Jan C.; van der Molen, Sense Jan.
In: Nature Nanotechnology, Vol. 7, No. 5, 2012, p. 304-308.Publication: Research - peer-review › Journal article – Annual report year: 2012
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Optical properties of bulk semiconductors and graphene/boron nitride: the Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies. / Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 4, 2012, p. 045208.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces. / Zawadzki, Pawel; Laursen, Anders B.; Jacobsen, Karsten Wedel; Dahl, Søren; Rossmeisl, Jan.
In: Energy & Environmental Science, Vol. 5, No. 12, 2012, p. 9866-9869.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Phonon-limited mobility in n-type single-layer MoS2 from first principles. / Kaasbjerg, Kristen; Thygesen, Kristian S.; Jacobsen, Karsten W.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 11, 2012, p. 115317.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters. / Hou, Yidong; Abrams, Billie L.; Vesborg, Peter Christian Kjærgaard; Björketun, Mårten; Herbst, Konrad; Bech, Lone; Seger, Brian; Pedersen, Thomas; Hansen, Ole; Rossmeisl, Jan; Dahl, Søren; Nørskov, Jens Kehlet; Chorkendorff, Ib.
In: Journal of Photonics for Energy, Vol. 2, 2012.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
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