Unveiling design principles of photoinduced molecular processes

The absorption of UV-visible photons is on the right energy scale to initiate markedly interesting phenomena in molecules and materials, e.g. charge/energy flow or mechanical motion. The practical use of light hinges on our ability to control the excited-state dynamics triggered by light.

Despite ground-breaking use of photoinitiated processes in key (bio)technologies, we have yet to unlock purposeful design.

Recent breakthroughs in theoretical chemistry have made it possible to simulate photoinduced dynamics in increasingly complex systems, yielding in-silico observations.

However, to make substantial progress we need to go beyond describing what happens toward addressing why it happens and how it can be controlled.

This project aims to fill this gap by augmenting our theoretical toolbox: First, we will extend our visualization and analysis capabilities of excited-state dynamics simulations to help elicit the explanations already encoded in the rich simulation data.

Second, we will develop computational tools to allow for exploration of excited-state functional landscapes beyond dynamic accessible pathways, both in isolation and in larger complexes.

Only when we understand such alternative regions and why they are not reached can we deduce strategies to change them, guiding future design efforts.

We will apply the tools to uncover bottlenecks in the light-to-mechanical energy conversion in fluorescent proteins, currently hindering their use in optical control applications.