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.

• 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

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.

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

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