Shirin Faraji (HHU)

Light-triggered processes are ubiquitous in nature and technology, underpinning phenomena ranging from vision and photosynthesis to molecular switches, molecular motors, photocatalysis, and solar energy conversion. These photoinduced processes involve coupled electronic and nuclear dynamics, including charge transfer, exciton migration, and proton-coupled electron transfer. Capturing them requires following electrons and nuclei in real time, often in complex molecular environments far from equilibrium. In this lecture, I will show how advances in excited-state molecular dynamics enable us to watch chemistry happen at the atomic scale, providing mechanistic insight that complements experiment and guides molecular design. I will also discuss how innovations in electronic structure methods, algorithms, software, high-performance and cloud computing, and emerging machine learning and artificial intelligence approaches are transforming excited-state simulations while highlighting the challenges that remain. Together, these advances are bringing predictive molecular simulations closer to becoming a routine tool for understanding, controlling, and designing light-driven chemistry.