Research

Simulation algorithms

Enhanced sampling simulations and potentials in excited states

Light switchable frameworks

Chiral hybrid perovskites as 3D chiral emitters

Multiscale modeling of functional soft nanoassemblies

UV and ECD spectra predictions

Coordination of first row transition metals affecting structure and function

Chiral hybrid perovskites as chiral emitters

We are focused on studying novel chiral hybrid perovskites through free-energy simulations and CPL spectra predictions, following the recent review in collaboration - Pietropaolo, Mattoni, Pica, Fortino, Schifino, Grancini Chem 2022, 8, 1-23 https://doi.org/10.1016/j.chempr.2022.01.014)