Computational insights into carbon dots: Evolution of structural models and structure–activity relationships

As researchers have gained a deeper insight into the properties of carbon dots (CDs), their applications gradually spanned from fluorescent probing and bio-imaging to energy storage, catalysis, and other numerous fields in recent years. At the same time, computational methods are also employed to deepen the understanding of CDs on the other sides. In this process, the establishment of the statical atomic model and structure–activity relationship is becoming especially valuable. This review summarizes the progress to date in the construction of structural models referring to CDs and evaluates their significance in establishing structure–activity relationships. Specifically, the modeling strategy of CDs and CDs composites, and the functions of related models in explaining CDs as fluorescent reagents, biological probes, catalytic materials, and energy storage devices will be evaluated, aiming at offering some different insights for the design of more rational and reliable CDs-based models for the exploration of more novel characteristics and phenomena related to CDs.