1. Electronic and Gibbs energies. Redox potentials. Pourbaix diagrams.
2. Energy decomposition analysis techniques. Isomerization energies and energy barriers
3. Exploring potential energy surfaces. Locating minima and transition states. Intrinsic reaction path (IRC). Partial optimization: scan and linear transit.
4. Transition state theory. Rate determining step. Marcus Theory.
5. Catalytic reactions of biological systems: Molecular dynamics.
6. Catalytic reactions of biological systems: QM/MM and hybrid methods.
7. Kinetic analysis of reactions.
8. Mechanistic probes. Isotope analysis involving kinetic methods. Isotope analysis without involvement of kinetic methods.
9. Structure-reactivity relationship
10. Trapping and characterization of reaction intermediates.
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.