165.164 Selected Topics in Theoretical Chemistry
This course is in all assigned curricula part of the STEOP.
This course is in at least 1 assigned curriculum part of the STEOP.

2023S, PR, 3.0h, 3.0EC


  • Semester hours: 3.0
  • Credits: 3.0
  • Type: PR Project
  • Format: Online

Learning outcomes

After successful completion of the course, students are able to...

  • describe the state of the art in a subdomain of computational chemistry,
  • conceive a short research program in that domain,
  • compare the applicability of different computational chemistry methods,
  • develop a software solution for a problem of their choosing,
  • write a research report according to academic standards, and
  • present the results of their research to a broad technical audience.

Subject of course

  • Limits of current quantum-chemical methods
  • Main bibliographical sources in theoretical chemistry
  • Libraries for atomistic calculations
  • Standards for the preparation of scientific reports
  • Common practices for the implementation and testing of software for chemistry

Teaching methods

A topic of current interest in theoretical chemistry, specifically computational chemistry, with a suitable extension, will be chose by the student after discussion with the tutor. The student will the develop a software-based solution and produce a scientific report.

Mode of examination




Examination modalities

To complete the course successfully, the students must prepare and present a written report showing a satisfactory solution for the chosen problem.

Course registration

Begin End Deregistration end
31.01.2023 09:00


Study CodeObligationSemesterPrecon.Info
066 646 Computational Science and Engineering Not specified


No lecture notes are available.

Previous knowledge

Knowledge about computational chemistry, software architecture and mathematical methods acquired in previous courses in this master.