Computer simulations are powerful tools in order to figure out the physical and chemical phenomena occurring in the prebiotic environments, shedding light on the processes that led to the emergence of life on Earth. Indeed, the state-of-the-art theoretical methods have been developed for predicting molecular properties of the isolated systems and for describing the intermolecular interactions and the reactivity in a wide range of environments and boundary conditions. Such studies strongly help to unravel the various molecular contributions to the intricate experimental outcomes, allowing a deeper understanding of the underlying phenomena. This contribution provides an overview of the theoretical studies of prebiotic systems, drawing attention to some application of specific computational tools
