Excited-state phenomena: Unraveling structure-property relationships across dimensions (M02)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 538767711

Project M2 develops methods for elucidating excited state phenomena in aggregates of varying sizes, from individual atoms and molecules to 2D semiconductor materials and assembled structures. This project will investigate how alterations in geometry and electronic structure impact spectroscopic data, including electronic absorption and emission spectra. We will address this challenge with a combination of ab initio quantum chemical methods and data science techniques. By integrating computational and experimental results, the project aims to achieve a deeper understanding of photoinduced phenomena, particularly photoswitching reactions (C3) and photoinduced processes in thin films (F1, F4), as examined through time-resolved spectroscopies. The procedures developed will be critically validated through close collaboration with experimental studies (C3, F1, F4, S4).

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1719: Next-generation printed semiconductors: Atomic-level engineering via molecular surface chemistry
• Applicant Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
• Project Head: Professorin Dr. Carolin Müller, since 7/2025