Theoretical Chemistry

This subject provides an in depth introduction and training into the field of Theoretical Chemistry. One half is dedicated to Quantum Chemistry and provides fundamental insights into methods that are often applied to computationally predict or explain experimental outcomes. This part will include an overview of wavefunction and density functional theory approaches and also explains where common first-year chemistry concepts, such as the Pauli Principle and Hund's Rule, come from. The other half covers classical molecular dynamics computer simulations. The fundamentals will be taught through practical computational workshops using the Python programming language (no prior experience required). We will overview how these simulations can be used to not only understand, but also predict the properties of chemical and biological systems. Both parts are complemented by tutorials and computational workshops to explore the concepts taught in the lectures in more detail.