Theoretical chemistry - research areas

The Theoretical Chemistry programme performs research in a range of areas from biological systems to quantum dynamics and quantum information.

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.