Theoretical and Computational Chemistry

The group's current research is focused both on the development of new computational methods as well as the application of these methods to relevant chemical problems. The group is also co-hosting the Hylleraas Centre for Quantum Molecular Sciences together with University of Oslo.

Current activities focus on:

The development of computational methodology to calculate new molecular properties, in particular involving geometric or magnetic perturbations. Current focus has been on non-relativistic methods, but extensions to a relativistic framework are planned. Care is taken so that the methodologies developed can be applied to large molecules;
The study of medium effects on different molecular properties with an emphasis on nonlinear optical properties. The group is particularly concerned with liquids-but extensions to more complex environments such as interfaces have been initiated-through continuum models and QM/MM methods;
The development of new computational methodology for determining wave functions and densities using wavelets;
Highly accurate studies of molecular properties using high-level coupled-cluster methods;
The application and development of computational methods to study catalysis (homogeneous and biological) and ligand-receptor interactions.
High-level quantum chemical investigations of metal-based catalysts, especially for carboxylation and hydrogenation reactions