Publications Archive

Click on title to be redirected to the paper (DOI link).

Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO3 based on first principles phonon calculations

T. S. Bjorheim, M. Arrigoni, D. Gryaznov, E. Kotomin and J. Maier, Phys. Chem. Chem. Phys. 17, 20765 (2015).

Relative stability and reducibility of CeO2 and Rh/CeO2 species on the surface and in the cavities of γ-Al2O3: a periodic DFT study

I. Z. Koleva, H. A. Aleksandrov, G. N. Vayssilov, R. Duarte and J. A. van Bokhoven, Phys. Chem. Chem. Phys. 17, 22389 (2015).

Theoretical models of hydrogen-induced defects in amorphous silicon dioxide

A.-M. El-Sayed, Y. Wimmer, W. Goes, T. Grasser, V. V. Afanas’ev and A. L. Shluger, Phys.l Rev. B 92, 014107 (2015).

Molecular Orientation and Structural Transformations in Phthalic Anhydride Thin Films on MgO(100)/Ag(100)

S. Mohr, T. Xu, T. Döpper, M. Laurin, A. Görling and J. Libuda, Langmuir 31, 7806 (2015).

Adsorption and Activation of CO on Co3O4(111) Thin Films

P. Ferstl, S. Mehl, M. A. Arman, M. Schuler, A. Toghan, B. Laszlo, Y. Lykhach, O. Brummel, E. Lundgren, J. Knudsen, L. Hammer, M. A. Schneider and J. Libuda, J. Phys. Chem. C 119, 16688 (2015).

Influence of support morphology on the bonding of molecules to nanoparticles

C. M. Yim, C. L. Pang, D. R. Hermoso, C. M. Dover, C. A. Muryn, F. Maccherozzi, S. S. Dhesi, R. Pérez and G. Thornton, PNAS 112, 7903 (2015).

Gold and Silver Clusters on TiO2 and ZrO2(101) Surfaces: Role of Dispersion Forces

A. R. Puigdollers, P. Schlexer and G. Pacchioni, J. Phys. Chem. C 119, 15381 (2015).

Lepidocrocite-like TiO2 and TiO2(110)–(1 × 2) supported on W(100)

G. T. Harrison, M. C. Spadaro, C. L. Pang, D. C. Grinter, C. M. Yim, P. Luches and G. Thornton, Mater. Sci. Tech. 32, 203 (2015).