- 使用教室
- 集中講義等
- 単位数
- 講義：1 演習：0 実験：0
- 講義コード
- 5449
- シラバス更新日
- 2015年6月30日
- 講義資料更新日
- 2015年3月16日
- 学期
- 前期 / 推奨学期：7
講義概要
Computers in Chemistry: selected examples from Catalysis and Materials Chemistry
講義の目的
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.
講義計画
Brief overview of calculations methods
What is a good chemical model?
Spectroscopic properties
Spins in chemistry
Periodic systems and nanomaterials
Computational materials design
教科書・参考書等
The slides and handouts of the course will be available.
関連科目・履修の条件等
Elementary knowledge of quantum chemistry is prefered.
成績評価
Evaluation is based on attendance and in-class participation.
