A model of a protein orbital.

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 within Theoretical chemistry

Quantum molecular dynamics

Quantum molecular dynamics 

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

Research leader: Hans Karlsson