Graph-Theoretical Matrices in Chemistry presents a systematic survey of graph-theoretical matrices and highlights their potential uses. This comprehensive volume is an updated, extended version of a former bestseller featuring a series of mathematical chemistry monographs. In this edition, nearly 200 graph-theoretical matrices are included.This sec

New Edition! Completely Revised and Updated Chemical Graph Theory, 2nd Edition is a completely revised and updated edition of a highly regarded book that has been widely used since its publication in 1983. This unique book offers a basic introduction to the handling of molecular graphs - mathematical diagrams representing molecular structures. Using mathematics well within the vocabulary of most chemists, this volume elucidates the structural aspects of chemical graph theory: (1) the relationship between chemical and graph-theoretical terminology, elements of graph theory, and graph-theoretical matrices; (2) the topological aspects of the Hückel theory, resonance theory, and theories of aromaticity; and (3) the applications of chemical graph theory to structure-property and structure-activity relationships and to isomer enumeration. An extensive bibliography covering the most relevant advances in theory and applications is one of the book's most valuable features. This volume is intended to introduce the entire chemistry community to the applications of graph theory and will be of particular interest to theoretical organic and inorganic chemists, physical scientists, computational chemists, and those already involved in mathematical chemistry.

Unlike most elementary books on matrices, A Combinatorial Approach to Matrix Theory and Its Applications employs combinatorial and graph-theoretical tools to develop basic theorems of matrix theory, shedding new light on the subject by exploring the connections of these tools to matrices. After reviewing the basics of graph theory, elementary counting formulas, fields, and vector spaces, the book explains the algebra of matrices and uses the König digraph to carry out simple matrix operations. It then discusses matrix powers, provides a graph-theoretical definition of the determinant using the Coates digraph of a matrix, and presents a graph-theoretical interpretation of matrix inverses. The authors develop the elementary theory of solutions of systems of linear equations and show how to use the Coates digraph to solve a linear system. They also explore the eigenvalues, eigenvectors, and characteristic polynomial of a matrix; examine the important properties of nonnegative matrices that are part of the Perron–Frobenius theory; and study eigenvalue inclusion regions and sign-nonsingular matrices. The final chapter presents applications to electrical engineering, physics, and chemistry. Using combinatorial and graph-theoretical tools, this book enables a solid understanding of the fundamentals of matrix theory and its application to scientific areas.

This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with particular reference to the powerful and much used connectivity indices. In this book an international team of leading experts review their respective fields and present their findings.The considerable benefits offered by topological indices in the investigation of chemical problems in science, medicine, and industry are highlighted. The volume records proceedings of the Harry Wiener Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001, and serves as a fitting tribute to the chemical contributions of the late Harry Wiener. - Focuses on the role played by topological indices in the description and characterisation of molecular species - Records the proceedings of the Harry Weiner Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001 - Along with a variety of other major topological indices, the Wiener index is discussed with particular reference to the powerful and much-used connectivity indices