WG1 Publications Archive

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Autocatalytic growth of ZnO nanorods from flat Au(111)-supported ZnO films

L. Pascua, F. Stavale, N. Nilius and H.-J. Freund,  Phys. Chem. Chem. Phys. 16, 26741 (2014).

Properties of Pt-supported iron oxide ultra-thin films: Similarity of Hubbard-corrected and hybrid density functional theory description

S. Prada, L. Giordano, G. Pacchioni, C. Noguera, and J. Goniakowski, J. Chem. Phys. 141, 144702 (2014).

Ab initio study of structural and electronic properties of partially reduced graphene oxide

M. J. Lundie, S. Tomić and Ž. Šljivančanin, Phys. Scripta T162, 014019 (2014).

Ordering of oxygen vacancies and excess charge localization in bulk ceria: A DFT+U study

G. E. Murgida, V. Ferrari, M. V. Ganduglia-Pirovano, and A. M. Llois, Phys. Rev. B 90, 115120 (2014).

Atomic Structure of a Spinel-Like Transition Al2O3(100) Surface

T. N. Jensen, K. Meinander, S. Helveg, A. S. Foster, S. Kulju, T. Musso, and J. V. Lauritsen, Phys. Rev. Lett. 113, 106103 (2014) .

Adsorption of Au and Pd on Ruthenium-Supported Bilayer Silica

C. Büchner, L. Lichtenstein, S. Stuckenholz, M. Heyde, F. Ringleb, M. Sterrer, W. E. Kaden, L. Giordano, G. Pacchioni and H.-J. Freund, J. Phys. Chem. C 118, 20959 (2014).

A genetic algorithm for first principles global structure optimization of supported nano structures

L. B. Vilhelmsen and B. Hammer, J. Chem. Phys. 141, 044711 (2014).

Ketonization of carboxylic acids in biomass conversion over TiO2 and ZrO2 surfaces: a DFT perspective

G. Pacchioni, ACS Catal. 4, 2874 (2014).

Hydrogen activation, diffusion, and clustering on CeO2(111): A DFT+U study

D. Fernández-Torre, J. Carrasco, M. V. Ganduglia-Pirovano, and R. Pérez, J. Chem. Phys. 141, 014703 (2014).

Adsorption of Li, Na, K, and Mg Atoms on Amorphous and Crystalline Silica Bilayers on Ru(0001): A DFT Study

P. Schlexer, L. Giordano, G. Pacchioni, J. Phys. Chem. C 118, 15884 (2014).