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

UV and ECD spectra predictions

Owing to accurate large-scale free-energy simulations, we can predict through Time-Dependent QM methods absorbance, emission or chiroptical properties.