The nature and the position of the substituents are important factors driving the NLO properties.

First DFT/TD-DFT computational study of the second and third order nonlinear optical responses of M@b_66/64Al₁₂N₁₂ (M = 3d metal). Resonance energy and oscillator strength bolster the dynamic first hyperpolarizability of the nanoparticles.

The combination between photochromic, NLO responses, and RAHB.

Conceptual DFT tools (HAT, SPLET, SET-PT, aromaticity index,…) have been used to explore the antioxidant activity of thiaflavan compounds, and predict which derivate should be the best one.

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp) ₂ (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.