Atomistic modelling of stimuli induced molecular response

We focus on the development and application of multiscale computational methods to understand and predict the properties of organic functional materials. We combine quantum chemistry, molecular dynamics, molecular mechanics, and kinetic Monte Carlo simulations to investigate the photophysical, electronic, and supramolecular behavior of conjugated molecular systems and other complex photoresponsive molecular architectures.

We are interested in collaborations at the interface of computational chemistry, materials science, and experimental research, particularly on the design and characterization of organic electronic and photonic materials, where theory can provide predictive insights and support the development of next-generation functional materials.