WG2 Publications Archive

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Periodic DFT+ D Molecular Modeling of the Zn-MOF-5 (100)/(110) TiO2 Interface: Electronic Structure, Chemical Bonding, Adhesion and Strain

F. Zasada, W. Piskorz, J. Gryboś, and Z. Sojka, J. Phys. Chem. C 118, 8971 (2014).

A Quantitative Structural Investigation of the 0.1 wt% Nb-SrTiO3 (001) / H2O Interface

H. Hussain, X. Torrelles, P. Rajput, M. Nicotra, G. Thornton, and J. Zegenhagen, J. Phys. Chem. C 118, 10980 (2014).

Surface preparation of TiO2 anatase (101): Pitfalls and how to avoid them

M. Setvín, B. Daniel, V. Mansfeldova, L. Kavan, P. Scheiber, M. Fidler, M. Schmid, U. Diebold, Surf. Sci. 626, 61 (2014).

Characterising Ultrathin Ceria Films at the Nanoscale: Combining Spectroscopy and Microscopy

D. C. Grinter, C. L. Pang, C. A. Muryn, F. Maccherozzi, S. S. Dhesi, G. Thornton, J. Electron Spectrosc. 195, 13 (2014).

Ultrathin, epitaxial cerium dioxide on silicon

J. I. Flege, B. Kaemena, J. Höcker, F. Bertram, J. Wollschläger, Th. Schmidt, and J. Falta, Appl. Phys. Lett. 104, 131604 (2014).

Fluorine- and Niobium-Doped TiO2: Chemical and Spectroscopic Properties of Polycrystalline n-Type-Doped Anatase

J. Biedrzycki, S. Livraghi, E. Giamello, S. Agnoli, G. Granozzi, J. Phys. Chem. C 118, 8462 (2014).

Theoretical Study of Hydrogen Permeation through Mixed NiO–MgO Films Supported on Mo(100): Role of the Oxide–Metal Interface

D. Torres, F. Illas, and P. Liu, J. Phys. Chem. A 118, 5756 (2014).

Hydroxyl Identification on ZnO by Infrared Spectroscopies: Theory and Experiments

F. Viñes, A. Iglesias-Juez, F. Illas, M. Fernandez-Garcia, J. Phys. Chem. C, 118, 1492 (2014).

Laser-induced surface oxidation of (Ni/Ti)/Si system with picosecond laser pulses

S. Petrović, D. Peruško, J. Kovač, Z. Siketić, I. Radović-Bogdanović, B. Gaković, B. Radak, M. Trtica, Mater. Chem. Phys. 143, 530 (2014).

Bandgap engineering through nanoporosity

I. Demiroglu, S. Tosoni, F. Illas, S. T. Bromley, Nanoscale 6, 1181 (2014).