WG1 Publications Archive

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Effect of Alkali Metals Interstitial Doping on Structural and Electronic Properties of WO3

S.Tosoni, C. Di Valentin, and G. Pacchioni, J. Phys. Chem. C  118, 3000 (2014).

Molecular-level understanding of CeO2 as a catalyst for partial alkyne hydrogenation

J. Carrasco, G. Vil, D. Fernández-Torre, R. Pérez, J. Pérez-Ramírez, M. V. Ganduglia-Pirovano, J. Phys. Chem. C 118, 5352 (2014).

Modeling Methyl Chloride Photo Oxidation by Oxygen Species on TiO2(110)

H. H. Kristoffersen, U. Martinez, B. Hammer, Top. Catal. 57, 171 (2014).

First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances

G. Pacchioni, Catal. Lett. 145, 80 (2014).

A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)

J. Stausholm-Moller, H. H. Kristoffersen, U. Martinez, B. Hammer,  J. Chem. Phys. 139, 234704 (2013).

Interfacial oxygen under TiO2 supported Au clusters revealed by a genetic algorithm search

L. B. Vilhelmsen and B. Hammer, J. Chem. Phys. 139, 204701 (2013).

Controlling the Charge State of Sinlge Mo-Dopants in a CaO Thin Film

Y. Cui, N. Nilius, H.-J. Freund, S. Prada, L. Giordano, G. Pacchioni, Phys. Rev. B 88, 205421 (2013).

Titration of Ce3+ Ions in the CeO2(111) Surface by Au Adatoms

Y. Pan, N. Nilius, H.-J. Freund, J. Paier, C. Penschke, and J. Sauer, Phys. Rev. Lett. 111, 206101 (2013).

Structural transitions of epitaxial ceria films on Si(111)

H. Wilkens, O. Schuckmann, R. Oelke, S. Gevers, M. Reichling, A. Schaefer, M. Bäumer, M. H. Zoellner, G. Niu, T. Schroeder and J. Wollschläger, Phys. Chem. Chem. Phys. 15, 18589 (2013).

Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms

S. M. Kozlov, H. A. Aleksandrov, J. Goniakowski, and K. M. Neyman, J. Chem. Phys. 139, 084701 (2013).