Research Interests
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.
Research Interests Keywords
Density Functional Theory (DFT)
Computational Quantum Physical Chemistry
Heterogeneous catalysis
Photocatalysis
Optoelectronics
Materials Science
