Dr Federico Hernández

Research summary

Research activities in Federico’s lab primarily focus on elucidating complex excited-state mechanisms occurring in molecular systems within diverse complex environments such as aggregates, organic crystals and in solution. These studies aim to deepen our understanding of the photophysical and photochemical processes, with the ultimate goal of enabling the rational design of novel functional molecules for materials application.

We are particularly interested in investigating the fundamental causes of photoactivated reactions and intra- and intermolecular photophysical processes, such as aggregation induced emission, radiative quenching, singlet fission, ultralong organic phosphorescence, charge, exciton and excitation transport and thermally activated delayed fluorescence, among others. These phenomena are central to a range of applications in optoelectronics as well as in energy storage and conversion. To achieve this, we combine an arsenal of computational methodologies for modelling potential energy surfaces and excited-state dynamics. Our approaches include plane-wave DFT, multiscale electronic structure methods (QM:QM’ and QM:MM), and nonadiabatic dynamics methods such as surface hopping and Ehrenfest dynamics. These methods allow us to simulate the spectroscopy and molecular dynamics of complex systems upon photoexcitation. We further integrate this knowledge with data science and machine learning techniques to automatise the discovery of novel materials for technological applications.

Keywords

Computational and Theoretical Chemistry, Photochemistry and Photophysics, Materials Sciences, Excited states, Nonadiabatic dynamics, Quantum Dynamics Methods, Software development