Applying first-principles quantum computational methods
based on density functional theory (DFT, including the time-dependent approach
TD-DFT and the perturbation approach DFPT) to help the experimentalists
understand: the structural, energetic and optical properties of bimetallic
nanoparticles and doped materials used in catalysis, the optoelectronic and
redox properties of semiconductor materials used in photocatalysis, and the
charge-carriers kinetics at the semiconductor-semiconductor and semiconductor-metal
heterojunctions used in photocatalysis.