In our group, we work on the application and development of methods to understand the interaction of light with matter. We are particularly interested in phenomena at the interface between molecular and material sciences.

Main Research Topics:

1.) Excited state nonadiabatic dynamic simulations 

Photochemistry involves the participation of several excited states. Nonadiabatic dynamics simulations help investigate these mechanisms. We use and contribute to the development of the Newton-X code that implements the surface hopping approach. Some useful references:

– Some of the basics and recent developments in the topic
– Dynamics with DFT excited state methods
– Time-resolved photoionisation spectra with Newton-X
– Automatic classification of excited states. If you want to classify your excited states using CALCDEN, send me an email. 

2.) Modelling of chemical reactions in the ground and the excited state 

We use single-reference and multireference methods to investigate reactions and their mechanisms in the ground and excited states. We currently collaborate with several experimental groups.  Some useful references:

– Photochemistry of the 7-azaindole dimer
– Excited state proton transfer in hydroxychalcones
– Mechanism of intermolecular aryne ene reaction
– Nanotubes for single molecules investigations 

3.) From the molecule to the solid state  

We are interested in the applications and development of methodologies to model processes in the crystal environment.  Some useful references:

– Aggregation induced emission in molecular crystals
– Tuning the electronic structure of ZIFs
– Modelling excited states in molecular crystals