The COMPUTE course "Computational chemistry" (7.5 ECTS) will run during the first half of the spring term 2020. Details of the course content can be found below and on the COMPUTE webpage. The course application form can be downloaded here.

Students must be COMPUTE members to take this course: Membership is free, comes without any obligatory courses etc., and is open to all PhD students at the faculties of Science, Medicine, and LTH. The membership application form can be downloaded here.

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Computational chemistry (study period 1, 7.5 ECTS)

Understanding and rationalizing chemical reactions, their mechanism, and the relation between molecular structure and function is key to today's science. It is a difficult task for experiments alone and computational methods are often used to complement experiment.

This course covers basic theory and practical application of computational methods and programs widely used in chemistry and molecular physics. An additional learning outcome is how to employ the programs in connection with local high-performance (HPC) computing facilities. The course's main focus is on the practical aspects and the methods are introduced through computational exercises, starting with gas-phase reaction for simple molecules. Gradually, we will move to larger systems, calculating thermochemical properties for organic reactions, amino acids solvated in water, as well as optical and magnetic spectroscopy for organic and inorganic molecules (including bio-inorganic systems). Moving the yet larger systems, we will investigate folding of small polypeptides, as well as DNA stability.

Course responsible: Erik Hedegård
Other teachers: Ulf Ryde, Petter Persson

Schedule: Two classes per week, Wednesdays and Thursdays (1 h Lecture and 3 h exercise classes). The course runs 5 weeks from week 9 (19 February) to week 13.

Dates: Introductory meeting: 19 February, 2020. Classes: Week 9: 26/02 & 27/02; Week 10: 04/03 & 05/03; Week 11: 11/03 & 12/03; Week 12: 18/03 & 19/03; Week 13: 25/03 & 26/03