Theoretical atomic scale design
- 2011
- Published
Density functional theory in surface chemistry and catalysis. / Nørskov, Jens Kehlet; Abild-Pedersen, Frank; Studt, Felix; Bligaard, Thomas.
In: National Academy of Sciences. Proceedings, Vol. 108, No. 3, 2011, p. 937-943.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation. / Olsen, Thomas; Yan, Jun; Mortensen, Jens Jørgen; Thygesen, Kristian Sommer.
In: Physical Review Letters, Vol. 107, No. 15, 2011, p. 156401-1.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Efficient electronic structure methods applied to metal nanoparticles. / Larsen, Ask Hjorth; Jacobsen, Karsten Wedel (Supervisor); Thygesen, Kristian Sommer (Supervisor).
Technical University of Denmark, Center for Atomic-Scale Materials Physics, 2011. 172 p.Publication: Research › Ph.d. thesis – Annual report year: 2012
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Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. / Viswanathan, V.; Thygesen, Kristian Sommer; Hummelshøj, J.S.; Nørskov, Jens Kehlet; Girishkumar, G.; McCloskey, B.D.; Luntz, A.C.; Luntz, A.C.
In: Journal of Chemical Physics, Vol. 135, No. 21, 2011, p. 214704.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Electronic hole localization in rutile and anatase TiO2 - Self-interaction correction in Delta-SCF DFT. / Zawadzki, Pawel; Jacobsen, Karsten Wedel; Rossmeisl, Jan.
In: Chemical Physics Letters, Vol. 506, No. 1-3, 2011, p. 42-45.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height. / Zawadzki, Pawel; Rossmeisl, Jan; Jacobsen, Karsten Wedel.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 12, 2011, p. 121203.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Electronic shell structure and chemisorption on gold nanoparticles. / Larsen, Ask Hjorth; Kleis, Jesper; Thygesen, Kristian Sommer; Nørskov, J. K.; Jacobsen, Karsten Wedel.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 24, 2011, p. 245429.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111). / Lee, Kyuho; Kelkkanen, Kari André; Berland, Kristian; Andersson, Stig; Langreth, David C.; Schröder, Elsebeth; Lundqvist, Bengt; Hyldgaard, Per.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 84, No. 19, 2011, p. 193408.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Finite Size Effects in Chemical Bonding: From Small Clusters to Solids. / Kleis, Jesper; Greeley, Jeffrey Philip; Romero, N. A.; Morozov, V. A.; Falsig, Hanne; Larsen, Ask Hjorth; Lu, Jianmin; Mortensen, Jens Jørgen; Dułak, M.; Thygesen, Kristian Sommer; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.
In: Catalysis Letters, Vol. 141, No. 8, 2011, p. 1067-1071.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Finite-size effects in surface chemistry of gold nanoparticles. / Kleis, Jesper; Greeley, J.; Romero, N. A.; Morozov, V. A.; Falsig, Hanne; Larsen, Ask Hjorth; Lu, Jianmin; Mortensen, Jens Jørgen; Dulak, Marcin; Thygesen, Kristian Sommer; Norskov, J. K.
In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 242, 2011, p. -.Publication: Research - peer-review › Conference article – Annual report year: 2012