Principal's Research Seminar: Quantum chemistry and spectroscopy – useful tools or academic oddities?

Spectroscopy is everywhere. In medicine, it forms the physical basis of magnetic resonance imaging (MRI), a powerful and non-invasive diagnostic technique. In astronomy, the famous James Webb Space Telescope reveals the chemical composition and dynamics of distant stars, planets, and galaxies, providing images of unprecedented resolution. In materials science, spectroscopy enables the investigation of the structural and electronic properties of new materials. In pharmacy, it is essential for monitoring the purity of pharmaceutical compounds, ensuring quality control. And perhaps surprisingly, spectroscopy also plays a role in the humanities, particularly in manuscript studies, where spectroscopic techniques are used to recover erased, overwritten, or faded texts in historical documents.

In the physical sciences, particularly physical-theoretical chemistry, spectroscopy remains a cornerstone of fundamental research. After several decades of research and ever-improving computer hardware, theoretical chemistry has matured into a quantitative tool that is now widely used in the chemical industry. In the age of artificial intelligence and large language models where computers can seemingly predict anything, one might question the need to perform any more experiments in the future. It will be explored how spectroscopy can be used to critically assess and help improve the accuracy and reliability of computer chemistry predictions and why AI may not yet replace physical chemistry any time soon.