269019 VO Computational Concepts in Chemistry II (2016S)
Labels
Details
Language: German
Examination dates
Lecturers
Classes
3-days block lecture
07.04.2016 13:00-19:00
08.04.2016 09:00-13:00 und 15:00-17:00
15.04.2016 09:00-13:00 und 15:00-17:00
Location: lecture hall of Inst. Theor. Chem. (ground floor), Währinger Straße 17, 1090 Wien
Information
Aims, contents and method of the course
Assessment and permitted materials
Oral exam
Minimum requirements and assessment criteria
Ability to explain and abstract chemical problems and to connect it to appropriate computational concepts. Ability to apply selected computational methods and to interpret their results.
Examination topics
Mix of Lecture and practical exercise.
Reading list
course handouts
Association in the course directory
CO-CHE2
Last modified: Sa 08.07.2023 00:21
(1) Graph theoretical Approaches
- Representation of Molecules and Reactions in the Computer.
- Graph Isomorphism Problem and Cannonical Labeling.
- Structure-Activity Relation (SAR) and Multivariate Data Analysis.
- Combinatorial Chemistry.(2) Stochastic Methods and Reaction Kinetics
- Chemical Master Equation and Stochastic Processes.
- Building blocks in Reaction kinetics.
- Large Reaction Networks in homogeneous Phase.
- Spatial inhomogeneities and Diffusion Processes.