In our group, we develop and apply computational methods to understand how light interacts with matter. Our research focuses on phenomena at the interface between molecular and materials science, where complex excited-state processes emerge across different environments, from isolated molecules to the condensed and crystalline phases.

Research Themes

Integrated methodologies and software for excited states in molecular crystals
We design and implement advanced computational frameworks that bridge molecular excited-state theory with solid-state modelling to describe excitonic effects, long-range interactions, and complex photophysics in aggregated systems. These developments are complemented by methodological innovation, including machine learning–accelerated approaches and defect-inspired models, implemented in open-source tools. Through automated and scalable workflows, we enable high-impact, interdisciplinary research connecting molecular chemistry with materials science. We are actively involved in software development, leading the open-source fromage code and contributing to the Newton-X platform, enabling advanced simulations of excited-state properties and dynamics.

Excited-state dynamics from the molecule to the aggregate state
Our research investigates excitons, nonadiabatic processes, and energy relaxation mechanisms as systems evolve from isolated molecules to the aggregated state. By capturing how excited-state behaviour changes across this progression, we uncover the role of intermolecular interactions and environmental complexity. These insights provide a foundation for understanding and designing materials for applications in optoelectronics, photonics, photocatalysis, energy conversion, and sensing.

Bridging spectroscopy and computational insight
Our research integrates computational modelling with experimental spectroscopy to provide mechanistic insight into excited-state processes across diverse environments. By simulating excited states and their dynamics, we support the interpretation of measurements from matrix isolation to time-resolved spectroscopy, spanning applications in prebiotic and atmospheric chemistry, organic electronics, and biological systems. Through close collaborations, we also apply these approaches to sensing and bioimaging, contributing to the design of functional materials and chemical detection technologies.