260097 VO Catalysis from first principles (2010S)

Molecular simulations are now recognized as powerful tools
promoting a deeper understanding of many physico-chemical phenomena,
by providing insight at an atomistic level which is impossible in laboratory experiments.
A particularly attractive application
of computer-based simulations is the study of mechanisms
and kinetics of catalytic reactions.
In this course, students will learn about basic concepts
in heterogenous catalysis and simulation methods designed to study
chemical reactions.