Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive at answers quickly without the aid of a group theory or a computer program of which the experimentalist has no understanding. The merging of mathematical graph theory with chemical theory is the formalization of what most chemists do in a more or less intuitive mode. Chemists currently use graphical images to embody chemical information in compact form which can be transformed into algebraical sets. Chemical graph theory provides simple descriptive interpretations of complicated quantum mechanical calculations and is, thereby, in-itself-by-itself an important discipline of study.

The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.

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.

Discover the benefits of applying algorithms to solve scientific, engineering, and practical problems Providing a combination of theory, algorithms, and simulations, Handbook of Applied Algorithms presents an all-encompassing treatment of applying algorithms and discrete mathematics to practical problems in "hot" application areas, such as computational biology, computational chemistry, wireless networks, and computer vision. In eighteen self-contained chapters, this timely book explores: * Localized algorithms that can be used in topology control for wireless ad-hoc or sensor networks * Bioinformatics algorithms for analyzing data * Clustering algorithms and identification of association rules in data mining * Applications of combinatorial algorithms and graph theory in chemistry and molecular biology * Optimizing the frequency planning of a GSM network using evolutionary algorithms * Algorithmic solutions and advances achieved through game theory Complete with exercises for readers to measure their comprehension of the material presented, Handbook of Applied Algorithms is a much-needed resource for researchers, practitioners, and students within computer science, life science, and engineering. Amiya Nayak, PhD, has over seventeen years of industrial experience and is Full Professor at the School of Information Technology and Engineering at the University of Ottawa, Canada. He is on the editorial board of several journals. Dr. Nayak's research interests are in the areas of fault tolerance, distributed systems/algorithms, and mobile ad-hoc networks. Ivan StojmenoviC?, PhD, is Professor at the University of Ottawa, Canada (www.site.uottawa.ca/~ivan), and Chair Professor of Applied Computing at the University of Birmingham, United Kingdom. Dr. Stojmenovic? received the Royal Society Wolfson Research Merit Award. His current research interests are mostly in the design and analysis of algorithms for wireless ad-hoc and sensor networks.

The completely revised and updated, definitive resource for students and professionals in organic chemistry The revised and updated 8th edition of March's Advanced Organic Chemistry: Reactions, Mechanisms, and Structure explains the theories of organic chemistry with examples and reactions. This book is the most comprehensive resource about organic chemistry available. Readers are guided on the planning and execution of multi-step synthetic reactions, with detailed descriptions of all the reactions The opening chapters of March's Advanced Organic Chemistry, 8th Edition deal with the structure of organic compounds and discuss important organic chemistry bonds, fundamental principles of conformation, and stereochemistry of organic molecules, and reactive intermediates in organic chemistry. Further coverage concerns general principles of mechanism in organic chemistry, including acids and bases, photochemistry, sonochemistry and microwave irradiation. The relationship between structure and reactivity is also covered. The final chapters cover the nature and scope of organic reactions and their mechanisms. This edition: Provides revised examples and citations that reflect advances in areas of organic chemistry published between 2011 and 2017 Includes appendices on the literature of organic chemistry and the classification of reactions according to the compounds prepared Instructs the reader on preparing and conducting multi-step synthetic reactions, and provides complete descriptions of each reaction The 8th edition of March's Advanced Organic Chemistry proves once again that it is a must-have desktop reference and textbook for every student and professional working in organic chemistry or related fields. Winner of the Textbook & Acadmic Authors Association 2021 McGuffey Longevity Award.