We develop quantum-chemical methods and use them to investigate electronic couplings, molecular photochemistry and optical response. Our main methodological focus is EOP-TI. Mechanistic studies of excited states and prebiotic reactions, together with continuing collaboration with experimental teams on linear and nonlinear optics, form the other connected directions of our research.
Main research focus
EOP-TI and excitation energy transfer
Development of effective one-electron potential and transfer-integral models for electronic couplings between molecular fragments, with explicit attention to short-range interactions and charge-transfer contributions.
Research and selected publicationsExcited-state mechanisms
Photochemistry and photophysics
Nonradiative relaxation, photochemical reactions and the influence of molecular surroundings on excited states. We examine competing pathways involving electron transfer, proton transfer and intersystem crossing.
Research and selected publicationsPrebiotic reaction mechanisms
Origins of life and prebiotic photochemistry
The role of ultraviolet light in the formation, transformation and survival of nucleic-acid building blocks. Quantum-chemical studies are developed alongside experimental investigations of prebiotic reaction pathways.
Research and selected publicationsTheory in collaboration with experiment
Linear and nonlinear optical properties
Ongoing collaboration with experimental teams on optical response, molecular photoswitching and light-induced changes in materials. Calculations connect molecular structure and environment with measured spectra and kinetics.
Research and selected publicationsConnections between the topics
Electronic couplings link the development of EOP-TI with excitation energy transfer in photochemistry. Photochemical mechanisms, in turn, connect prebiotic synthesis with molecular photoswitching. Work on intermolecular interactions supports the interpretation of these processes and of interaction-induced optical properties.