Quantum simulations using DFT and beyond DFT methods for atomic-scale investigation
of nano- to meso-scale materials.
Diffusions mechanisms and interaction of molecules on catalytic surfaces and through
porous materials.
Electronic and Magnetic properties of condensed and 2D materials.
Investigation of protein and metallic clusters interaction using MD and MM/QM methods.
Incorporation of machine learning in DFT for the high-throughput unraveling of new
and optimal material functionalities and accelerated drug designing.
