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269019 VO Computational Concepts in Chemistry II (2021S)

3.00 ECTS (2.00 SWS), SPL 26 - Physik
Th 29.04. 14:00-18:00 Digital



Language: English


Classes (iCal) - next class is marked with N

Each week we will have both a theoretical and practical part.

Thursday 06.05. 14:00 - 18:00 Digital
Thursday 20.05. 14:00 - 18:00 Digital
Thursday 27.05. 14:00 - 18:00 Digital
Thursday 10.06. 14:00 - 18:00 Digital


Aims, contents and method of the course

Every lecture will have a theoretical part, a practical part, and homework. Practical exercises will be done via Jupyter notebooks. Students must be able to use the university VPN to participate.

Graph theoretical approaches:
- Digital representation of chemical compounds and chemical reactions.
- Graph isomorphism problem and canonical labeling.
- Combinatorial chemistry.

Stochastic methods and reaction kinetics:
- Stochastic processes, chemical master equation.
- Large reaction networks in homogeneous phase.
- Spatial inhomogeneities and diffusion processes.

Chemical reaction networks as a formal language:
- Time and space complexity analysis of CRNs.
- CRN equivalence notions.
- Verified compilation from a formal CRN to a DNA reaction network.

Assessment and permitted materials

Preferred: students are graded based on participation, homework and a final presentation. Alternative: an oral exam at the end of the semester.

Minimum requirements and assessment criteria

For a positive grade, a student must develop a basic understanding and the ability to explain the main points of lecture material from 4 of the 5 dates. Active participation and regular homework can be sufficient for getting the final grade.

A student who takes an oral exam has to explain the covered abstract chemical problems and connect them to appropriate computational concepts. Homework problems will likely be part of the final exam.

Examination topics

A mix of lecture and practical exercises.

Reading list

Literature will be provided after the lectures on the elearning platform.

Association in the course directory


Last modified: Fr 05.02.2021 15:49