Theoretical atomic scale design
- 2012
- Published
Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation. / Olsen, Thomas; Thygesen, Kristian S.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 8, 2012, p. 081103.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes. / Nikolic, Branislav K.; Saha, Kamal K.; Markussen, Troels; Thygesen, Kristian S.
In: Journal of Computational Electronics, Vol. 11, No. 1, 2012, p. 78-92.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Graphene antidot lattice waveguides. / Pedersen, Jesper Goor; Gunst, Tue; Markussen, Troels; Pedersen, Thomas Garm.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 24, 2012.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis. / Su, Hai-Yan; Gorlin, Yelena; Man, Isabela Costinela; Vallejo, Federico Calle; Nørskov, Jens K.; Jaramillo, Thomas F.; Rossmeisl, Jan.
In: Physical Chemistry Chemical Physics, Vol. 14, No. 40, 2012, p. 14010-14022.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Image-charge-induced localization of molecular orbitals at metal-molecule interfaces : Self-consistent GW calculations. / Strange, M.; Thygesen, K. S.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 19, 2012, p. 195121.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Insulators containing CuCl4X22- (X=H2O, NH3) units: Origin of the orthorhombic distortion observed only for CuCl4(H2O)22-. / García-Fernández, P.; García Lastra, Juan Maria; Trueba, A.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 9, 2012, p. 094110.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
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
- Published
Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules. / de Oteyza, D. G.; Sakko, A.; El-Sayed, A.; Goiri, E.; Floreano, L.; Cossaro, A.; García Lastra, Juan Maria; Rubio, A.; Ortega, J. E.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 7, 2012, p. 075469.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. / Li, Lin; Larsen, Ask Hjorth; Romero, Nichols A.; Morozov, Vitali A.; Glinsvad, Christian; Abild-Pedersen, Frank; Greeley, Jeff; Jacobsen, Karsten Wedel; Nørskov, Jens K.
In: Journal of Physical Chemistry Letters, Vol. 4, No. 1, 2012, p. 222-226.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: a first-principles study. / Saha, Kamal K.; Blom, Anders; Thygesen, Kristian S.; Nikolic, Branislav K.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 18, 2012, p. 184426.Publication: Research - peer-review › Journal article – Annual report year: 2012