Computers in Chemistry: selected examples from Catalysis and Materials Chemistry
We give an overview on various simulation methods used in chemistry using examples from recent literature. We cover cases from catalysis, bioinorganic chemistry and nanoscience to illustrate good practices and limitations. The course targets experimentalist and does not require detailed knowledge of quantum chemical methods or experience with simulations.
Brief overview of calculations methods
What is a good chemical model?
Spins in chemistry
Periodic systems and nanomaterials
Computational materials design
The slides and handouts of the course will be available.
Elementary knowledge of quantum chemistry is prefered.
Evaluation is based on attendance and in-class participation.