AMC is offering a Seminar Series on Atomistic Modeling this summer semester!

Carolin Müller is Junior Professor for the Theory of Electronically Excited States and head of the Computational Photo Chemistry Group at the Computer Chemistry Center at the Friedrich-Alexander-Universität Erlangen-Nürnberg. Her research focuses on the fascinating field of light-induced physical processes and chemical reactions, ranging from electron transfer processes to isomerization.

In her talk on “AI-Driven Energy Chemistry: Make AI Do Your Work!”, Müller will explore how structural changes in molecules after photoexcitation affect their optical and electronic properties, with a focus on systems like twisted intramolecular charge transfer systems, molecular switches, and photomotors.

Date: June 26, 2025, 10:15 am

Location: MIBE Lecture Hall

Abstract:
Understanding how structural distortions upon photoexcitation influence a molecule‘s optical and electronic behaviour is essential for the design of responsive functional molecules and materials. In this talk, I will present recent theoretical studies on molecular systems that undergo pronounced conformational changes in the excited state, such as twisted intramolecular charge transfer (TICT) systems, molecular switches, and photomotors. The focus will be on the interplay between quantum chemical simulations and time-resolved spectroscopy, particularly IR and UV/Vis, and how these tools together provide insights into the impact of structural twisting on transient spectroscopic signatures.