The school will cover the basic principles of theoretical chemistry with an emphasis on different spectroscopic methods that provide data on the structure of complex molecules. An overview of theoretical and computational methods, which are essential to interpretation of the experimental data, will be a central part of the content. The way experiments and theory complement and help each other’s development will be stressed and illustrated with examples and practical cases, prominently biomolecules and molecules with catalytic potential.
The aim of the school is to train the students on which spectroscopic methods can provide what sort of information and which computational technique would be more suitable to simulate the system.
The topics will include:
• Optical absorption spectroscopy
• Optical emission spectroscopy
• Circular dichroism
• Infrared and Raman spectroscopy
• Nuclear Magnetic Resonance
• Electron Paramagnetic Resonance
• Molecular dynamics / docking
• Density Functional Theory
• Ab initio calculations (QM/MM)
• Montecarlo methods