Computational studies have helped to understand the experimental distribution of regioisomers for a wide range of reactions on empty and endohedral fullerenes, as well as to elucidate their reaction mechanisms. In this communication, we will present the latest results in our group regarding chlorination, fluorination and hydrogenation reactions on empty and endohedral fullerenes of different sizes (C₅₀ to C₈₄). Moreover, the distribution of bisadducts for some cycloaddition reaction on H₂@C₆₀ will be also analyzed.