Molecular reaction dynamics is the study of elementary processes and the means of probing them, understanding them, and controlling them. It can be applied to homogeneous and heterogeneous systems such as reactions in gas phase, in solution and onto surfaces, exploring the elementary steps in catalysis. Nowadays, chemistry requires to understand reactivity at a molecular level. Moreover, chemical kinetics in an old discipline (born in 1850) that deals with the rates of chemical reaction and how these rates depend on macroscopic factors such as concentration and temperature but from a molecular point of view. 

The school will cover the principal aspects of the kinetics and dynamics of chemical reactions, centred mainly in the theoretical and computational approaches, although some experimental techniques will also be explained. The proposal is framed in the area of computational simulations of chemical reactions. In fact, it is not a new area but it is an area with a long history within the physical chemistry of reactive and non-reactive processes.

The school wants to provide a historical landscape from the beginnings of kinetics and dynamics up to now and then focus on particular methods and examples[1].The proposal focuses on some of the different methodologies for studying the kinetics [2] and dynamics of reactions, from classical to quantum methods[3], introducing also methods like ring-polymer molecular dynamics. In addition, the kinetics of heterogeneous catalysis and in macromolecules systems are also considered in the school by kinetic Monte Carlo [4] and QM/MM [5] methods. Particularly, kinetic Monte Carlo simulations allow us to bridge the gap of many orders of magnitude in length and time scales between the processes on the molecular scale and the macroscopic kinetics.

For all the proposed lectures the school offers as many hands on sessions as theoretical lectures so that the attendees can apply the bases obtained during the school to their own research. 

Different case studies have been selected for exploring the methodologies presented. For example, an atom + diatom reaction[1] allow us to practice on quasiclassical trajectories (QCT) and quantum dynamics methods (as MCTDH and TDRWP). In the case of kinetic Monte Carlo method, the study of the mechanism of catalytic CO₂ hydrogenation on Ni(111) facets will be also discussed[2].

There will be 8 theoretical lectures (2h/session, 16h) and 7 practices distributed in 8 sessions (2h/session, 16h) in the computer laboratory, corresponding to the concepts previously explained in the theoretical lectures. The 8 lectures planned are the following:

1. Reaction Dynamics perspective
2. Molecular reaction dynamics
3. Reaction rate theories
4. Automatic methods for reaction mechanisms prediction
5. Kinetic Monte Carlo simulations
6. Theoretical study of the mechanism and kinetics of enzyme reactions
7. Calculating kinetic coefficients of chemical reactions using quantum dynamics
8. Wave-packet quantum dynamics: overview and applications to chemical reactions