Theoretical atomic scale design
- 2012
- Published
Carbon sp chains in graphene nanoholes. / Castelli, Ivano Eligio; Ferri, Nicola; Onida, Giovanni; Manini, Nicola.
In: Journal of Physics: Condensed Matter, Vol. 24, No. 10, 2012, p. 104019.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Computational Materials Repository. / Landis, David.
Technical University of Denmark, Center for Atomic-Scale Materials Physics, 2012. 228 p.Publication: Research › Ph.D. thesis – Annual report year: 2012
- Published
Computational screening of perovskite metal oxides for optimal solar light capture. / Castelli, Ivano Eligio; Olsen, Thomas; Datta, Soumendu; Dahl, Søren; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.
In: Energy & Environmental Science, 2012.Publication: Research - peer-review › Journal article – Annual report year: 2011
- Published
Construction of New Electronic Density Functionals with Error Estimation Through Fitting. / Petzold, V.; Bligaard, T.; Jacobsen, K. W.
In: Topics in Catalysis, Vol. 55, No. 5-6, 2012, p. 402-417.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study. / Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 86, No. 24, 2012, p. 241404.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. / Wellendorff, Jess; Lundgård, Keld Troen; Møgelhøj, Andreas; Petzold, Vivien Gabriele; Landis, David; Nørskov, Jens K.; Bligaard, Thomas; Jacobsen, Karsten Wedel.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 23, 2012, p. 235149.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Design of an Active Site towards Optimal Electrocatalysis : Overlayers, Surface Alloys and Near‐Surface Alloys of Cu/Pt(111). / Bandarenka, Aliaksandr S.; Varela Gasque, Ana Sofia; Karamad, Mohammedreza; Vallejo, Federico Calle; Bech, Lone; Pérez Alonso, Francisco; Rossmeisl, Jan; Stephens, Ifan E. L.; Chorkendorff, Ib.
In: Angewandte Chemie, Vol. 124, No. 47, 2012, p. 12015-12018.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Electrochemical Hydrogen Evolution : Sabatier's Principle and the Volcano Plot. / Laursen, A.B.; Varela Gasque, Ana Sofia; Dionigi, F.; Fanchiu, H.; Miller, C.; Trinhammer, O.L.; Rossmeisl, J.; Dahl, S.
In: Journal of Chemical Education, Vol. 89, No. 12, 2012, p. 1595-1599.Publication: Research - peer-review › Journal article – Annual report year: 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