WG1 Publications Archive

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Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

M. Gerosa, C. E. Bottani, L. Caramella, G. Onida, C. Di Valentin, and G. Pacchioni, J. Chem. Phys. 143, 134702 (2015).

Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

M. Gerosa, C. Di Valentin, C. E. Bottani, G. Onida and G. Pacchioni, J. Chem. Phys.  143, 111103 (2015).

Controlling the physics and chemistry of binary and ternary praseodymium and cerium oxide systems

G. Niu, M. H. Zoellner, T. Schroeder, A. Schaefer, J. H. Jhang, V. Zielasek, M. Bäumer, H. Wilkens, J. Wollschläger, R. Olbrich, C. Lammers, M. Reichling, PCCP 17, 24513 (2015).

Insights into the Nature of Formate Species in the Decomposition and Reaction of Methanol over Cerium Oxide Surfaces: A Combined Infrared Spectroscopy and Density Functional Theory Study

P. G. Lustemberg, M. V. Bosco, A. Bonivardi, H. F. Busnengo and M. V. Ganduglia-Pirovano, J. Phys. Chem. C 119, 21452 (2015).

Characterization of O-Centers on Single Crystalline MgO(001)-Films

A. Gonchar, J. Lian, T. Risse, H. J. Freund, C. Di Valentin and G. Pacchioni, Top. Catal. 58, 811 (2015).

Enhanced CO Oxidation on the Oxide/Metal Interface: From Ultra-High Vacuum to Near-Atmospheric Pressures

Q. Pan, X. Weng, M. Chen, L. Giordano, G. Pacchioni, C. Noguera, J. Goniakowski, S. Shaikhutdinov and H.-J. Freund, ChemCatChem 7, 2620 (2015).

Hydrogen Adsorption, Dissociation, and Spillover on Ru10 Clusters Supported on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces

H.-Y. T. Chen, S. Tosoni and G. Pacchioni, ACS Catal. 5, 5486 (2015).

Exploring routes to tailor the physical and chemical properties of oxides via doping: an STM study

N. Nilius, J. Phys.: Condens. Matter 27, 303001 (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).