Introduction to Chemical Graph Theory

Abstract: Chemical graph theory is a branch of theoretical chemistry that investigates the structural properties of chemical compounds using graph theoretical concepts. In this abstract, we delve into the foundational principles and applications of chemical graph theory. We discuss the representation of molecules as graphs, where atoms are represented as vertices and chemical bonds as edges. Various graph invariants and descriptors are explored, such as degree, connectivity, and distance-based measures, which provide insight into molecular properties such as stability, reactivity, and biological activity. Moreover, graph theoretical algorithms and methods are employed to analyze molecular structures, predict chemical properties, and design novel compounds with desired characteristics. The abstract concludes by highlighting the interdisciplinary nature of chemical graph theory, its significance in drug discovery, materials science, and molecular modeling, and its ongoing contributions to advancing our understanding of chemical systems at the atomic level.

ChemistryComputer scienceMathematicsPhysics

Audience: researchers in the topic

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Chemical Graph Theory