The main target of this course is to introduce the basic notions of Computational Quantum Chemistry, which allow to explore the properties of molecular systems to understand chemical and biochemical reaction mechanisms and predict and rationalize observations of laboratory experiments.

To this end, we will discuss the basic theoretical concepts and approximations of different quantum chemical methods and we will learn how to apply them to run calculations on computers.

Computational quantum chemistry methods can provide us with a lot of  useful information. They can for example be applied to:

  • compute physical and chemical properties of molecules (structure and dynamics)
  • identify correlations between chemical structures and properties
  • understand reaction mechanisms and thermodynamic properties
  • determine potential energy surfaces and quantum forces on the nuclei to perform ab initio molecular dynamics simulations.
  • help in the efficient synthesis of compounds
  • design molecules that interact in specific ways with other molecules(e.g. drug design)