Molecular Modelling

The course provides an introduction to theoretical calculations of molecular properties such as structure and energy. Students are first introduced to models based on classical physics: molecular mechanics and molecular dynamics. The methods are formulated in terms of the atom as the smallest unit and are well adapted to studies of large molecules. However, the course emphasises methods that are formulated in terms of the electron as the basic unit and thus applies quantum mechanics. Students receive a basic introduction to molecular-orbital-based methods and use these to describe and discuss chemical bonding, structure and reactivity on both a quantitative and qualitative level. Students will largely use existing software to perform their own calculations of molecular properties.

Students will learn about various molecular computational models that are applicable to a broad selection of chemical properties. This includes knowledge of important methodological assumptions, as well as the preferred use of and cost-accuracy considerations for each method. In addition, students will gain experience with modern subject-specific software and learn to apply it to predefined problems. They will also learn to critically assess the results.

Autumn