Research

Simulation algorithms

Enhanced sampling simulations and potentials in excited states

Chiral hybrid perovskites as 3D chiral emitters

Light switchable frameworks

Multiscale modeling of functional soft nanoassemblies

UV and ECD spectra predictions

Coordination of first row transition metals affecting structure and function

Light switchable frameworks

We optimize through enhanced sampling methods the properties of light switchable molecular frameworks in terms of absorbance, emission, as well as asymmetric catalysis depending of the typical chiral structure obtained through light irradiation.