Objectives
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 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. Finally, we will set up molecular dynamics simulations of a protein and calculate binding free energies of small organic molecules to the protein.
Schedule
One class per week, Thursdays (1 h Lecture and 3 h exercise classes). The course runs for 10 weeks, starting in week 4 (22nd January) until week 13 (26th March).
Literature
Frank Jensen: Introduction to Computational Chemistry, 3. ed., 2017 (available as e-book at LU)
Course responsible
Ulf Ryde
Teachers
Ulf Ryde and Petter Persson
Registration
Registration deadline is the 16th January 2026
Please us the registration page to register for the course: https://survey.mailing.lu.se/Survey/62585