Spectroscopic and computational methods towards molecular structure and reactivity
The school will deal with the basics of Spectroscopy and Computational Chemistry. The way both disciplines can help and complement each other will be emphasized.
1. Scientific content
The school will cover the basic principles of theoretical chemistry and of 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 of paramagnets
- X-ray Absorption Spectroscopy
- Molecular dynamics / docking
- Density Functional Theory
- Ab initio calculations (QM/MM)
- Montecarlo methods
2. Practical work
For this school, there are not only theoretical sessions but also a good number of assignment sessions, laboratory sessions (spectroscopy) and hands-on simulation sessions.
Theoretical sessions will be planned, preferably in the mornings. The lecturers will provide the basics of the method illustrated with examples. At the end of the session, a number of practical cases or exercises will be presented to the students for them to be solved. Upon registration, each student will be asked to choose a particular spectroscopy or simulation method to make a 10 min presentation. After the theoretical sessions covering a particular method, a student’s presentation session will be programmed to encourage the participation of the students and to open up discussion on the topic. The idea is that they present their results, problems, prospects, or ideas for future work that are related to that particular method, which will hopefully lead to stimulate discussion among the students and the lecturers.
In the afternoons, assignment sessions to solve practical cases, hands-on sessions with simulation software and spectroscopic experiments in smaller groups will be carried out. Practical cases will take place in the lecture hall, in a configuration that allows cooperative working as well as supervision/discussion with the teachers.
Free downloadable software will be preferably used for the computing sessions. Experiments on UV-VIS spectroscopy, protein kinetics, circular dichroism, EPR, NMR or Raman will be carried out. For the experiments, smaller groups of students will be made and they will be assigned to a particular experimental technique based on the preferences of the students.
The detailed program can be found in the Documents section.
Mario Chiesa (University of Torino) - Organiser
Alberto Castro (ARAID Foundation) - Organiser
Patricia Ferreira Neila (Universidad de Zaragoza) - Organiser
Inés García Rubio (Centro Universitario de la Defensa) - Organiser