- Lecturer
- Juhasz Gergely Miklos
- Place
- Intensive
- Credits
- Lecture1 Exercise0 Experiment0
- Code
- 5449
- Syllabus updated
- 2015/6/30
- Lecture notes updated
- 2015/3/16
- Semester
- Spring Semester / Recommended semester:7
Outline of lecture
Computers in Chemistry: selected examples from Catalysis and Materials Chemistry
Purpose of lecture
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.
Plan of lecture
Brief overview of calculations methods
What is a good chemical model?
Spectroscopic properties
Spins in chemistry
Periodic systems and nanomaterials
Computational materials design
Textbook and reference
The slides and handouts of the course will be available.
Related and/or prerequisite courses
Elementary knowledge of quantum chemistry is prefered.
Evaluation
Evaluation is based on attendance and in-class participation.
