CECAM - Workshop details

CATALYSIS BY ATOMIC SIZED CENTRES
Horia Metiu
MODELLING OXIDE BASED STORAGE CATALYSTS
Jorg Libuda
HYBRID FUNCTIONALS AND GW APPLIED TO SIMPLE AND COMPLEX OXIDES
Georg Kresse
LOCALISED AND ITINERANT STATES IN d AND f ELECTRON OXIDES UNITED BY GW@LDA+U
Hong Jiang
X-RAY ABSORPTION SPECTROSCOPY: A PROBE OF LOCAL STRUCTURE AND OXIDATION STATE
Alan Chadwick
MODELLING OF DEFECTS, SURFACE PROPERTIES AND NANO CLUSTERS OF ZINC OXIDE
C. Richard A. Catlow, Alexei Sokol, Scott Woodley
ELECTRICAL AND OPTICAL ACTIVITY OF POINT DEFECTS IN ZnO
David Look
FIRST-PRINCIPLES INVESTIGATION OF UNUSUAL MATERIALS PROPERTIES OF OXIDES
Su-Huai Wei
SOURCES OF CONDUCTIVITY IN TRANSPARENT OXIDES
Chris G. Van de Walle
SIMILARITIES AND DIFFERENCES BETWEEN PNICTIDES AND CUPRATE SUPERCONDUCTING PARENT COMPOUNDS
Francesc Illas
Cu, Au AND Ce NANOPARTICLES SUPPORTED ON TIO2(110) AS HIGHLY EFFICIENT CATALYSTS FOR WATER-GAS SHIFT REACTIONS
Jesus Graciani
RULES FOR SELECTIVITY IN OXIDATION PROCESSES ON RuO2(110)
Gerard Novell-Leruth
NON-STOICHIOMETRIC TITANIUM DIOXIDE: EXPERIMENTAL INSIGHTS AND CHALLENGES IN CHARGE TRANSFER AND SURFACE REACTIONS
Roger Bennett
A REALISTIC AB INITIO MODEL OF THE PASSIVE FILM FORMED ON STAINLESS STEELS
Dominique Costa
LATTICE DYNAMICS OF Co-DEFICIENT AND Fe-DOPED CoO
Urszula D. Wdowik
QUASIPARTICLE BAND GAP OF IIB-VI TRANSPARENT OXIDES WITHIN THE GW APPROXIMATION
Hemant Dixit
ELECTRONIC PROPERTIES OF DEFECTS IN POLYCRYSTALLINE DIELECTRIC MATERIALS
Keith McKenna
MULTI SCALE MODELLING OF LOW INDEX RUTILE TiO2 SURFACES BY A TIGHT-BINDING VARIABLE-CHARGE MODEL AND AB INITIO CALCULATIONS
Robert Tetot
THE REDUCED RUTILE (110) SURFACE ENERGETICS AND DIFFUSION OF Ti POINT DEFECTS IN THE SELVEDGE
Paul Mulheran
ELECTRONIC PROPERTIES OF OXYGEN DEFICIENT AND METAL DOPED TiO2: A FIRST PRINCIPLES INVESTIGATION
Mohammad Mazharul Islam
PHOTOELECTROLYSIS OF WATER FOR HYDROGEN PRODUCTION: A DFT-BASED SCREENING PROCEDURE FOR EFFICIENT MATERIAL SEARCH
Soumendu Datta
DEFECT-INDUCED MAGNETISM IN OXIDES
Andrea Droghetti
INTRINSIC FERROMAGNETISM IN CeO2: DISPELLING THE MYTH OF VACANCY-SITE-LOCALIZATION MEDIATED SUPEREXCHANGE
David Scanlon
BAND ALIGNMENT AND DEFECT PHYSICS OF FUNCTIONAL OXIDES
Aron Walsh
ELECTRONIC STRUCTURE OF DOPED CUPRATES BY SELF-INTERACTION-CORRECTED DFT
Vincenzo Fiorentini
THE ROLE OF NATIVE DEFECTS IN THE DIELECTRIC AND CONDUCTIVITY BEHAVIOR OF CaCu3Ti4O12
Paola Alippi

Computer simulation of oxides: dopants, defects and surfaces