The division of Quantum Chemistry and Physical Chemistry is part of the Department of Chemistry at KU Leuven.
Theoretical research is focusing on the prediction of the molecular structure and properties of chemical compounds.
The computational methodologies employed for this purpose range from highly correlated ab initio methods over density functional theory (DFT) towards force field molecular dynamics simulations.
Topics studied span a wide variety of chemical problems ranging from small gas phase reactions towards the prediction of the electronic structure, spectroscopic properties and reactivity of large molecular clusters and biomolecules.
More information can be found on the pages of each research group.