This course is an activity of the HRSMC in collaboration with the Westfälische Wilhelms-Universität Münster as part of the International Research Training Group (IRTG) "Generation of Supramolecular Functional Cavities - Container Molecules, Macrocycles and Related Compounds" .and focuses on the application of computational chemistry within molecular chemistry. As a part of this year's course, Prof. Benedetta Mennucci (Pisa) has been invited as a guest lecturer. She will present a two-day workshop on the incorporation of medium effects in quantum chemical modelling.
The purpose of this course is to provide a basic understanding of the various methods used in Molecular Modelling computer programs, and to provide hands-on experience with a few programs by working through a number of assignments.
The course is intended for PhD students who (consider to) use computational chemistry methods in their experimental research. The aim is to provide participants with enough background and hands-on experience to get started in modeling chemical structures and reactions. Some theoretical background is provided, but the emphasis is on the application of computational methods to help in answering questions in chemical research.
The concepts of molecular mechanics and computational quantum chemistry will be briefly reviewed as well as the exploration of potential energy surfaces (geometry optimization, conformational analysis, molecular dynamics). Deeper insight into specific techniques will be acquired during an individual research assignment under the supervision of the lecturers.
The course is organized as a full-time, short course, to be completed within two weeks. Participants are expected to be present at least 80% of the time.
There will be lectures in the morning (9.30-12.00), and computer exercises for the rest of the day. The participants (working in teams of two) will carry out a few standard exercises. The results of these will be discussed in afternoon sessions. A small research project will be performed, of which the results will be presented to the whole group on the last afternoon.
In the second week, guest lecturer Prof. Benedetta Mennucci (Pisa, Italy) will discuss methods which allow to incorporate the effects of a medium in quantum chemistry. In addition, she will give a workshop on the use of calculations using the Polarizable Continuum Model; this workshop is NOT compulsory for the course participants, and open for interested students who do not participate in the course. Note that the TOTAL number of participants for both events is limited by the number of workstations available.