Theoretical Chemistry

In the Theoretical Chemistry programme we apply the laws of physics to better understand chemistry. The structure and properties of molecules are studied by advanced computer simulations, often performed at supercomputer centers.

Learn more about our research programme.

Research areas

Quantum molecular dynamics
Modeling of chemical reactions where also the nuclei are treated by quantum mechanics.

Research leader: Hans Karlsson
Transition metal catalysis
Modeling of X-ray spectra and reaction mechanisms for enzymes and biomimetic catalysts.

Research leader: Marcus Lundberg
Consortium for theoretical x-ray science
First-row transition metals form the active sites of many homogeneous, heterogeneous and biological catalysts. Development of better catalysts requires knowledge about electronic structure of the metal 3d orbitals involved in metal-ligand bonding and catalysis.