Theory and Spectroscopy of Molecules and Materials (TSM²)

Organisation profile:TSM2 is a leading group in spectroscopy and theory. From the experimental side the group has expertise in a unique set of advanced optical spectroscopic and magnetic resonance techniques, including Infrared and UV-visible Absorption, Vibrational and Electronic Circular Dichroism, Raman, Raman Optical Activity, and multi-frequency continuous-wave and pulsed Electron Paramagnetic Resonance instruments. From the theory side the group has deep expertise in method development for transient spectroscopic methods, molecular dynamics, valence bond theory, as well as large scale modelling of various systems. The techniques are applied to a broad set of (bio)molecular systems and materials. The group also has a strong focus on quantum-mechanical calculations and theory/method development, understanding amongst others the role of open-shell systems in (bio)catalysis and the molecular basis of chirality, and further focusses on instrument development, on the assessment of rotational spectroscopy as an emerging technology in drug design, and on the use of machine learning for accelerating quantum chemistry methods, spectral prediction, and drug design.

Keywords:ELECTRON PARAMAGNETIC RESONANCE (EPR), OPTICAL SPECTROSCOPY, MODELLING

Disciplines:Modelling and simulation, Spectroscopic methods, Structural analysis