Léon Huet
(ICTP)
 

When chemical reactions are studied in solution, computational challenges accumulate. The number of degrees of freedom is large, the barrier height is far above $k_BT$, the reaction timescales are long, and the reactive trajectories are short. In this session, we will introduce some of the tools used to address these challenges one by one, aiming to build a complete (but not exhaustive) protocol for a single reaction. First, we present well-established tools for constructing the free-energy landscape of the reaction, such as data-driven reaction coordinates and enhanced sampling techniques. Then, we introduce tools for studying the dynamics and kinetics of a reaction, focusing on stochastic differential equations, with particular attention to the Generalized Langevin Equation (GLE) which usage in this field is still under development.