Courses

Gain a practical understanding of the tools and techniques used in machine learning applications for chemists

During this master course different numerical techniques, which can be used to solve sets of linear and nonlinear equations and differential equations, will be treated. With the aid of a computer several examples of relevant physical problems will be solved.

Molecular dynamics is a powerful tool to investigate the structure and dynamics of biologically relevant molecules such as proteins, DNA and lipids in atomistic detail.

This master course provides an introduction into modern programming methods used by scientists. Emphasis lies on applications in chemistry, but the programming methods are of course more generally applicable and useful for other scientific fields as well.

Crystal structure of solids (inorganic and inorganic/organic materials); Chemical bonding & Crystal symmetry; Degree of ordering & Phase transitions; Relation between properties, structure and crystal symmetry. Microporous and Mesoporous solids (Zeolites, Clays, Organosilicates, Metal-Organic
Frameworks, Covalent Organic Frameworks).

The lectures start with a recap of statistical mechanics, and an introduction molecular dynamics and Monte Carlo methods. Subsequently, methods to compute free energies and phase equilibria, and advanced Monte Carlo techniques to simulate complex fluids will be discussed.