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Day 1 - September, 9th 2009

Registration

• 12:00 to 14:00 - Registration

Surfaces and Catalysis

• 14:00 to 14:10 - Welcome
• 14:10 to 15:00 - Horia Metiu
  
  CATALYSIS BY ATOMIC SIZED CENTRES
• 15:00 to 15:20 - Jesus Graciani
  
  Cu, Au AND Ce NANOPARTICLES SUPPORTED ON TIO2(110) AS HIGHLY EFFICIENT CATALYSTS FOR WATER-GAS SHIFT REACTIONS
• 15:20 to 15:40 - Gerard Novell-Leruth
  
  RULES FOR SELECTIVITY IN OXIDATION PROCESSES ON RuO2(110)
• 15:40 to 16:10 - Coffee Break
• 16:10 to 17:00 - Jorg Libuda
  
  MODELLING OXIDE BASED STORAGE CATALYSTS
• 17:00 to 17:20 - Roger Bennett
  
  NON-STOICHIOMETRIC TITANIUM DIOXIDE: EXPERIMENTAL INSIGHTS AND CHALLENGES IN CHARGE TRANSFER AND SURFACE REACTIONS
• 17:20 to 17:40 - Dominique Costa
  
  A REALISTIC AB INITIO MODEL OF THE PASSIVE FILM FORMED ON STAINLESS STEELS
• 17:40 to 18:00 - Urszula D. Wdowik
  
  LATTICE DYNAMICS OF Co-DEFICIENT AND Fe-DOPED CoO

Poster Session and Reception

• 18:30 to 20:00 - Poster Session

Day 2 - September, 10th 2009

Electronic Structure Methods

• 09:00 to 09:50 - Georg Kresse
  
  HYBRID FUNCTIONALS AND GW APPLIED TO SIMPLE AND COMPLEX OXIDES
• 09:50 to 10:40 - Hong Jiang
  
  LOCALISED AND ITINERANT STATES IN d AND f ELECTRON OXIDES UNITED BY GW@LDA+U
• 10:40 to 11:00 - Hemant Dixit
  
  QUASIPARTICLE BAND GAP OF IIB-VI TRANSPARENT OXIDES WITHIN THE GW APPROXIMATION
• 11:00 to 11:20 - Coffee Break
• 11:20 to 12:10 - Alan Chadwick
  
  X-RAY ABSORPTION SPECTROSCOPY: A PROBE OF LOCAL STRUCTURE AND OXIDATION STATE
• 12:10 to 12:30 - Keith McKenna
  
  ELECTRONIC PROPERTIES OF DEFECTS IN POLYCRYSTALLINE DIELECTRIC MATERIALS
• 12:30 to 12:50 - Robert Tetot
  
  MULTI SCALE MODELLING OF LOW INDEX RUTILE TiO2 SURFACES BY A TIGHT-BINDING VARIABLE-CHARGE MODEL AND AB INITIO CALCULATIONS

Lunch Break

• 12:50 to 15:00 - Lunch Break

Surfaces and Defects

• 15:00 to 15:50 - C. Richard A. Catlow
  
  MODELLING OF DEFECTS, SURFACE PROPERTIES AND NANO CLUSTERS OF ZINC OXIDE
• 15:50 to 16:10 - Paul Mulheran
  
  THE REDUCED RUTILE (110) SURFACE ENERGETICS AND DIFFUSION OF Ti POINT DEFECTS IN THE SELVEDGE
• 16:10 to 16:30 - Mohammad Mazharul Islam
  
  ELECTRONIC PROPERTIES OF OXYGEN DEFICIENT AND METAL DOPED TiO2: A FIRST PRINCIPLES INVESTIGATION
• 16:30 to 16:50 - Coffee Break
• 16:50 to 17:40 - David Look
  
  ELECTRICAL AND OPTICAL ACTIVITY OF POINT DEFECTS IN ZnO
• 17:40 to 18:00 - Soumendu Datta
  
  PHOTOELECTROLYSIS OF WATER FOR HYDROGEN PRODUCTION: A DFT-BASED SCREENING PROCEDURE FOR EFFICIENT MATERIAL SEARCH

Workshop Dinner

• 19:30 to 23:00 - Dinner

Day 3 - September, 11th 2009

Oxides and Dopants

• 09:00 to 09:50 - Su-Huai Wei
  
  FIRST-PRINCIPLES INVESTIGATION OF UNUSUAL MATERIALS PROPERTIES OF OXIDES
• 09:50 to 10:10 - Andrea Droghetti
  
  DEFECT-INDUCED MAGNETISM IN OXIDES
• 10:10 to 10:30 - David Scanlon
  
  INTRINSIC FERROMAGNETISM IN CeO2: DISPELLING THE MYTH OF VACANCY-SITE-LOCALIZATION MEDIATED SUPEREXCHANGE
• 10:30 to 11:10 - Coffee Break
• 11:10 to 12:00 - Chris G. Van de Walle
  
  SOURCES OF CONDUCTIVITY IN TRANSPARENT OXIDES
• 12:00 to 12:20 - Aron Walsh
  
  BAND ALIGNMENT AND DEFECT PHYSICS OF FUNCTIONAL OXIDES

Lunch Break

• 12:20 to 14:30 - Lunch Break

Complex Oxides

• 14:30 to 15:20 - Francesc Illas
  
  SIMILARITIES AND DIFFERENCES BETWEEN PNICTIDES AND CUPRATE SUPERCONDUCTING PARENT COMPOUNDS
• 15:20 to 15:40 - Vincenzo Fiorentini
  
  ELECTRONIC STRUCTURE OF DOPED CUPRATES BY SELF-INTERACTION-CORRECTED DFT
• 15:40 to 16:00 - Paola Alippi
  
  THE ROLE OF NATIVE DEFECTS IN THE DIELECTRIC AND CONDUCTIVITY BEHAVIOR OF CaCu3Ti4O12

Conclusion

• 16:00 to 16:10 - Closing word