Introduction to Computational Chemistry

Computational chemistry programmes are today an important tool for solving chemical problems. The programmes are user-friendly, but to obtain relevant and reliable answers to your questions, you need to use them correctly.

In the course Introduction to Computational Chemistry, you work hands-on with computational chemistry programmes to analyse and understand reaction mechanisms, interpret measured IR or NMR spectra, and describe complex systems such as electrolytes, nanoparticles, proteins, DNA and ligand–receptor complexes under realistic conditions, for example in aqueous solution or at room temperature.

You receive an introduction to quantum chemical methods, in particular density functional theory (DFT), the “workhorse” of modern quantum chemistry. You also work with molecular mechanics in combination with molecular dynamics and Monte Carlo methods. You gain an understanding of the basic ideas, strengths, weaknesses and potential pitfalls of the different methods. In addition, you examine how artificial intelligence (AI) influences computational chemistry and its applications.

In the course’s extensive computer laboratories, you work practically with the methods and concepts.

Teaching

Teaching consists of lectures, seminars and computer-based laboratory sessions. The laboratory sessions are mandatory. Assessment includes active participation in the laboratory sessions, written reports and a written examination.

The course is taught in English.