Disclosing reactions mechanisms: what can we learn from theoretical approaches?

The development of computationally affordable yet accurate methods for the description of ground and excited state reactivity of molecular species in solution and more complex environments, made in-silico modelling a powerful, and complementary approach to experimental studies, to disclose reactions mechanisms. In this lecture, through recent selected examples of application, the strengths and shadows of currently used theoretical approaches will be illustrated focusing on methods rooted on Density Functional Theory.