Statistical thermodynamics is a branch of physics that forms the bridge between computer
simulations performed on the atomic scale on one hand, and the properties and behavior of
materials on the macroscopic scale we live in on the other hand. Such a tool is essential in
designing new materials for high-end applications in the area of hydrogen storage, carbon capture
or drug delivery. A particular class of materials that shows great promise for such applications are
soft porous crystals, which can undergo spectacular structural deformations to better
accommodate for guest molecules adsorbed inside its pores. Unfortunately, we do not yet fully
understand what the underlying reasons are for such behavior and under which conditions the
transformations occur. In this proposal we will apply the fundamental principles of statistical
thermodynamics to develop theoretical models that allow to compute the properties and predict
the behavior of these materials. More specifically, such models will allow for a comprehensive
investigation towards the influence of various material-specific contributions on the microscopic
scale, as well as identify the realistic experimental conditions required to trigger them. Such an
unprecedented insight will be of paramount importance to assist in the smart design of new
application-oriented materials.