Development of computational methods for the calculation of the spectroscopic properties of molecules in solution and of the physical properties of materials. Ab initio models of organic and enzymatic reaction mechanisms. Quantum mechanical modelling and prediction of molecular organometallic and heterogeneous catalyzers. Modelling and design of inorganic catalytic surfaces. Development of original ab initio ground state and excited state Molecular Dynamic models to study the photoreactivity and photophysics of complex systems (fluorescent proteins, mimetics of artificial photosynthesis). In silico studies of the structural and dynamic properties of biological macromolecules and their interactions. Development of methods for the calculation of the diffraction of crystalline polymers and disordered mesophases. Molecular mechanics for the study of conformations and crystal structure of molecules and macromolecules.