Team ‘Theory and Modeling’
Gaigeot Marie-Pierre , Salpin Jean-Yves, Cimas Alvaro , Pezzotti Simone, Galimberti Daria Ruth , Potier Louis, Creazzo Fabrizio
Multi-scale modelling
Modeling of oxide/liquid water interfaces by ab initio molecular dynamics simulations (AIMD/DFT-MD). Cristalline and amorphous oxides. Specialist of silica and alumina oxides. Characterization of interfacial structures, complex dynamics at 100’fs-100’ps time-scales, calculations and interpretation of non linear SFG vibrational spectra (Sum Frequency Generation). Development of methods for interpretation of SFG spectral bands, especially in terms of strcutural properties of liquid layers.
Modeling of interfaces for heterogeneous catalysis, electrocatalysis, prebiotic chemistry, charge and electron transfers at interfaces.
ab initio simulations
Oxides
Aqueous interfaces
Silica
Alumina
Cristalline
Amorphous
Structure
Dynamics
Reactivity
Electrocatalysis
Modeling non linear vibrational spectroscopies
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