Theoretical Atomic-scale Physics
- 2013
- Published
Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides. / Calle-Vallejo, Federico; Inoglu, Nilay G.; Su, Hai-Yan; Martínez, José I.; Man, Isabela C.; Koper, Marc T. M.; Kitchin, John R.; Rossmeisl, Jan.
In: Chemical Science, Vol. 4, No. 3, 2013, p. 1245-1249.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. / Lausche, Adam C.; Medford, Andrew J.; Khan, Tuhin Suvra; Xu, Yue; Bligaard, Thomas; Abild-Pedersen, Frank; Nørskov, Jens K.; Studt, Felix.
In: Journal of Catalysis, Vol. 307, 2013, p. 275-282.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes. / Zeng, Zhenhua; Björketun, Mårten E; Ebbesen, Sune; Mogensen, Mogens B; Rossmeisl, Jan.
In: Physical Chemistry Chemical Physics, Vol. 15, No. 18, 2013, p. 6769-6772.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Origin of Small Barriers in Jahn–Teller Systems : Quantifying the Role of 3d–4s Hybridization in the Model System NaCl:Ni+. / Barriuso, M. T.; Ortiz-Sevilla, B.; Aramburu, J. A.; García-Fernández, P.; García Lastra, Juan Maria; Moreno, M.
In: Inorganic Chemistry, Vol. 52, No. 16, 2013, p. 9338-9348.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Oxygen reduction and evolution at single-metal active sites : Comparison between functionalized graphitic materials and protoporphyrins. / Calle-Vallejo, F.; Martínez, J.I.; García Lastra, Juan Maria; Abad, E.; Koper, M.T.M.
In: Surface Science, Vol. 607, 2013, p. 47-53.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Performance of genetic algorithms in search for water splitting perovskites. / Jain, A.; Castelli, Ivano Eligio; Hautier, G.; Bailey, D.H. ; Jacobsen, Karsten Wedel.
In: Journal of Materials Science, Vol. 48, No. 19, 2013, p. 6519-6534.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
pH in atomic scale simulations of electrochemical interfaces. / Rossmeisl, Jan; Chan, Karen; Ahmed, Rizwan; Tripkovic, Vladimir; Björketun, Mårten E.
In: Physical Chemistry Chemical Physics, Vol. 15, No. 25, 2013, p. 10321-10325.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Phonon interference effects in molecular junctions. / Markussen, Troels.
In: Journal of Chemical Physics, Vol. 139, No. 24, 2013, p. 244101.Publication: Research - peer-review › Journal article – Annual report year: 2014
- Published
Plasmons in metallic monolayer and bilayer transition metal dichalcogenides. / Andersen, Kirsten; Thygesen, Kristian S.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 88, No. 15, 2013, p. 155128.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Quantitatively accurate calculations of conductance and thermopower of molecular junctions. / Markussen, Troels; Jin, Chengjun; Thygesen, Kristian Sommer.
In: Physica Status Solidi. B: Basic Research, Vol. 250, No. 11, 2013, p. 2394-2402.Publication: Research - peer-review › Journal article – Annual report year: 2013