Laboratory for Analysis and Modelling for Biology and Environment

Team ‘Theory and Modeling’
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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