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269019 VO Computational Concepts in Chemistry II (2018S)

3.00 ECTS (2.00 SWS), SPL 26 - Physik

Details

Language: German

Examination dates

Lecturers

Classes

3 Day Blocklecture:
Fr 27.04.2018: 9:30 - 13:00 und 14:30-19:00
Fr 04.05.2018: 9:30 - 13:00 und 14:30-19:00
Fr 11.05.2018: 9:30 - 13:00 und 14:30-19:00
lecture hall on ground level, Währinger Straße 17, 1090 Wien


Information

Aims, contents and method of the course

Topics:
(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.)

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

Materials are provided during the course.

Association in the course directory

CO-CHE2

Last modified: Mo 07.09.2020 15:41