Programme

• 9h30 1.1 - E. Balan (IMPMC, Université Pierre et Marie Curie) : Mechanisms of "water" incorporation in nominally anhydrous silicate minerals
• 10h00 1.2 - G. Ferlat (IMPMC, Université Pierre et Marie Curie) : Prediction of B2O3 polymorphs from first-principles: implications for the glassy phase
• 10h30 1.3 - S. Ispas (Laboratoire Charles Coulomb, Montpellier): First-principles modelling of silicate glasses: interplay between structural and vibrational properties

• 11h20 1.4 - M. Blanchard (IMPMC, Université Pierre et Marie Curie): Theoretical investigation of vibrational and isotopic properties of iron (oxyhydr)oxides
• 11h50 1.5 - N. Richard (CEA, Arpajon): Characterization of structural, electronic and optical properties of defects in amorphous silica within many-body perturbation theory
• 12h20 1.6 – B. Rotenberg (PECSA, UPMC) « Propriétés de surfaces minérales: Acidité des sites de bordure de feuillet d'argile, nature hydrophile/hydrophobe des surfaces de talc »

• 14h00 2.1 - R. Tétot (LEMHE/ICMMO, Orsay) : Un modèle à charges variables en liaisons fortes pour les oxydes : volume, surfaces, interfaces, défauts
• 14h30 2.2 - J. Goniakowski (Institut des Nanosciences de Paris) : Polarity in low dimensions : MgO nano-ribbons on Au(111)
• 15h00 2.3 - R. Arras (CEMES, Toulouse): Strain and interface effects in CoFe2O4-based multilayers: a DFT+U study
• 15h30 2.4 - I. Baraille (IPREM-ECP, Pau): First principles based study of the surfaces and interfaces in Lithium batteries: structure, electronic properties and thermodynamic stability

• 16h30 2.5 - C. Chizallet (IFP, Solaize): Origin of the milder cracking activity of amorphous silica alumina as compared to zeolites
• 17h00 2.6 - F. Calvayrac (Univ. du Maine): Structure of CoO(001) surface from DFT+U calculations
• 17h30 2.7 - B. Diawara (ENSCP, Paris): Modélisation DFT de la réactivité des systèmes complexes métal/oxyde/H20 sous potentiel électrochimique

• 9h00 3.1 - X. Rocquefelte (Institut des Matériaux Jean Rouxel, Nantes) : High-pressure cupric oxide: a room-temperature multiferroic
• 9h30 3.2 - R. Ducher (IRSN, St Paul-lez-Durance) : Density Functional theory for fission products transport in UO2
• 10h00 3.3 - F. Ibrahim (IPCMS, Starsbourg) : Ab-initio study of the impact of excess iron on the electronic, magnetic, and optical properties of Gallium Ferrite

• 11h00 3.4 - C. Rodl (Ecole Polytechnique, Palaiseau) : Photoemission Spectra of Correlated Oxides from First Principles: The Case of CuO
• 11h30 3.5 - C. Martins (CEA, Arpajon) : Temperature-induced interorbital Coulomb correlations in strontium iridate Sr2IrO4
• 12h00 3.6 - M. Freyss (CEA, Cadarache) : Amélioration de la description des fortes corrélations électroniques dans le dioxyde d’uranium par la méthode DFT+DMFT

• 14h00 3.7 - B. Amadon (CEA, Arpajon) : Comparison of DFT+U and DFT+DMFT for the description of correlated oxides
• 14h30 3.8 - T. Ayral (Ecole Polytechnique, CNRS-UMR7644 - Palaiseau, FRANCE) : Local and Nonlocal Correlations in Strongly Correlated Systems: Insights into Two-dimensional Systems of Adatoms on Surfaces from Self-Consistently Combined GW and Dynamical Mean Field Theory

• 15h00 4.1 - A. Hemeryck (LAAS, Toulouse) : Modélisation multi-niveaux DFT/Monte Carlo cinétique pour les oxydes ultraminces des nanotechnologies
• 15h30 4.2 - M.-C. Silaghi (IFP, Solaize) : Ab initio molecular modelling of the mechanisms of dealumination and desilication of relevant zeolite frameworks
• 17h30 2.7 - M.-P. Gaigeot (Paris): Oxide/water interfaces: structure, dynamics, chemical reactivity and pKa acidities from DFT-MD simulations