Modelling metal complexes in catalytic reactions

Our research group focuses on the theoretical modeling of photochemical and photophysical processes in transition metal complexes. These complexes play a crucial role in various catalytic and photochemical applications due to their unique properties, which stem from the interaction between partially filled d-orbitals and surrounding organic ligands. Understanding and predicting these properties, particularly in electronically excited states, is essential for designing new catalysts and photoactive materials.

Accurately modeling transition metal complexes remains a challenge, as it requires accounting for static and dynamic electron correlations, relativistic effects, and environmental interactions. To address the complexity of these systems, we employ a range of advanced computational techniques, including multireference methods, coupled cluster approaches, specially designed density functional theory (DFT) methods, and hybrid quantum mechanics/molecular mechanics (QM/MM) models. Additionally, we use dynamical simulations with both quasi-classical and quantum methods to model the time evolution of catalysts following light excitation.

This enables us to provide detailed insights into the behavior of metal complexes across diverse environments, from catalytic systems to biological applications. By bridging the gap between theory and experiment, we aim to contribute to the development of more efficient catalysts and materials for a wide range of applications.