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
- Published
Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles. / Kaasbjerg, Kristen; Thygesen, Kristian Sommer; Jauho, Antti-Pekka.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 87, No. 23, 235312, 2013.Publication: Research - peer-review › Journal article – Annual report year: 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
Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting. / Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.
Materials Research Society Symposium Proceedings. Vol. 1523 2013.Publication: Research - peer-review › Article in proceedings – Annual report year: 2013
- Published
Beyond the random phase approximation : Improved description of short-range correlation by a renormalized adiabatic local density approximation. / Olsen, Thomas; Thygesen, Kristian S.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 88, No. 11, 2013, p. 115131.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Catalytic Conversion of Carbohydrates. / Osmundsen, Christian Mårup; Dahl, Søren (Supervisor); Taarning, Esben (Supervisor); Rossmeisl, Jan (Supervisor).
Kgs. Lyngby : Department of Physics, Technical University of Denmark, 2013. 66 p.Publication: Research › Ph.D. thesis – Annual report year: 2013
- Published
Combined DFT and Dems Study On the Role of CO2 Poisoning On the Electronic Conduction and Overpotentials in Li-Air Batteries. / Vegge, Tejs; García Lastra, Juan Maria; Højberg, Jonathan; Younesi, Reza; Mekonnen, Yedilfana Setarge; Mýrdal, Jón Steinar Garðarsson; Knudsen, Kristian Bastholm; Norby, Poul.
In: Electrochemical Society. Meeting Abstracts, Vol. MA2013-02, No. 9, 2013, p. 20412-412.Publication: Research - peer-review › Conference abstract in journal – Annual report year: 2013
- Published
Compounds Containing Tetragonal Cu2+ Complexes: Is the dx2–y2–d3z2–r2 Gap a Direct Reflection of the Distortion?. / García-Fernández, Pablo; Barriuso, María Teresa; García Lastra, Juan Maria; Moreno, Miguel; Aramburu, José Antonio.
In: Journal of Physical Chemistry Letters, Vol. 4, 2013, p. 202385-2390.Publication: Research › Journal article – Annual report year: 2013
- Published
Computational screening of functionalized zinc porphyrins for dye sensitized solar cells. / Ørnsø, Kristian Baruël; García Lastra, Juan Maria; Thygesen, Kristian Sommer.
In: Physical Chemistry Chemical Physics, Vol. 15, No. 44, 2013, p. 19478-19486.Publication: Research - peer-review › Journal article – Annual report year: 2013
- E-pub ahead of print
Cu2+ in Layered Compounds : Origin of the Compressed Geometry in the Model System K2ZnF4:Cu2+. / Aramburu, J. A.; García Lastra, Juan Maria; García-Fernández, P.; Barriuso, M. T.; Moreno, M.
In: Inorganic Chemistry, 2013.Publication: Research - peer-review › Journal article – Annual report year: 2013