Density Functional Theory (DFT) – Introduction to quantum bioinorganic chemistry

List of trainings

Date The exact date of the course will be announced when enough students have registered. You will then be contacted to confirm your availability
Duration 3 days – 18 hours Doctoral School equivalent
Language English
Name of the teachers Maylis Orio & Alexandre Barrozo
Administrative head Marie-Line Garron
Number of students Group of 3-12 students

The students will learn how to perform quantum chemical calculations on simple systems relevant to bio-inorganic chemistry. They will be taught how to optimize a structure and determine its energy minimum. They will be shown how electrons are distributed within the systems and how to translate this information into a molecular orbital diagram. Last but not least, they will be introduced to optical spectroscopy through the prediction of IR and UV-vis spectra.

Students prerequisites

Knowledge in inorganic chemistry, spectroscopy or quantum chemistry

At the end of the workshop, the student will be able to minimize a structure, to obtain a molecular orbital diagram, to visualize the electron distribution, and to simulate a spectrum (IR/UV-vis).