Welcome

We are a team of theoretical chemists and physicists. Our simulations aim to answer fundamental questions about chemical motion and its interaction with light. Our research program is built on three key pillars:

• Photochemistry: How can chemical transformations be initiated with light?
• Spectroscopy: How can molecular dynamics be interrogated with light?
• Quantum control: How can light pulses be tailored to steer molecular behaviour?

To tackle these questions, we develop and apply advanced simulation protocols based on quantum molecular dynamics and quantum chemistry. These tools allow us to model the coupled motion of nuclei and electrons, along with their spectroscopic signatures. Our target systems include DNA and RNA nucleobases, molecular switches, chiral molecules, organic chromophores for optoelectronics, and more.

A current focus lies in probing what we call the doorways of photochemistry – Conical Intersections – using cutting-edge spectroscopic tools, primarily X-ray sources from free-electron lasers and tabletop setups. This endeavour is primarily funded by the ERC Starting Grant QuantXS - Quantum-controlled X-ray spectroscopy [Grant agreement 01116417].