Graphene Chemistry: Theoretical Perspectives presents recent exciting developments to correlate graphene’s properties and functions to its structure through state–of–the–art computational studies. This book focuses on the chemistry aspect of the structure–property relationship for many fascinating derivatives of graphene; various properties such as electronic structure, magnetism, and chemical reactivity, as well as potential applications in energy storage, catalysis, and nanoelectronics are covered. The book also includes two chapters with significant experimental portions, demonstrating how deep insights can be obtained by joint experimental and theoretical efforts. It provides a useful overview for computational and theoretical chemists who are active in this field and those who have not studied graphene before. It is also a valuable resource for experimentalist scientists working on graphene and related materials, who will benefit from many concepts and properties discussed here.