1. Experimental techniques for trapping and characterization of reaction intermediates
1.1. Electrospray Ionization - Mass Spectrometry
2. Advanced computational methods
2.1. Quantum-chemistry software for studying reaction mechanisms
2.2. Computational methods (HF, DFT, MP2, CCSD), thermochemistry
2.3. Catalytic cycle. Rate determining step
2.4. Solid state chemistry and heterogeneous catalysis: surface modelling and binding energies
3. Molecular modelling of electronic excited states
3.1. Excited state methods 1 (CIS, TD-DFT, CC2)
3.2. Calculation of UV/vis spectra
3.3. Solvent effects in excited state calculations
3.4. Excitation spectra of transition metal compounds
3.5. Excited state methods 2 (CASSCF and CASPT2)
4. Excited state reactivity
4.1. Conical intersections
4.2. Excited state dynamics
5. Use of isotopes and substrate probes in reaction mechanism elucidation
5.1. Kinetic Isotope Effects
5.2. Isotopic labelling in product analysis and spectroscopy
5.3. Substrate probes that undergo rearrangements
No evaluation activity can be retaken. The student must get a minimum mark of 3 for each of the evaluation activities in order for the activities to be considered in the final global evaluation mark.
Criteris específics de la nota «No Presentat»:
A "Not presented" mark will only be considered if the student has not carried out any of the evaluation activities.
Avaluació única:
Students who take the single assessment ("Avaluació única") will need to attend at least 50% of the practical courses and then have as their only assessment activity an exam which will consist of applied questions and problems from the whole syllabus. The minimum mark of this exam to pass the subject must be 5.0 out of 10.
Requisits mínims per aprovar:
A minimum grade of 5 is required to pass the subject