Chemical Graph Theory

Author : Nenad Trinajstic
Publisher : CRC Press
ISBN 13 : 1351461575
Total Pages : 343 pages
Book Rating : 4.73/5 ( download)

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Download or read book Chemical Graph Theory written by Nenad Trinajstic and published by CRC Press. This book was released on 2018-05-11 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : D Bonchev
Publisher : Routledge
ISBN 13 : 1351461591
Total Pages : 310 pages
Book Rating : 4.97/5 ( download)

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Download or read book Chemical Graph Theory written by D Bonchev and published by Routledge. This book was released on 2018-05-11 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory. Chapter 2 gives a full background of the basic ideas and mathematical formalism of graph theory and includes such chemically relevant notions as connectedness, graph matrix representations, metric properties, symmetry and operations on graphs. This is followed by a discussion on chemical nomenclature and the trends in its rationalization by using graph theory, which has important implications for the storage and retrieval of chemical information. This volume also contains a detailed discussion of the relevance of graph-theoretical polynomials; it describes methodologies for the enumeration of isomers, incorporating the classical Polya method, as well as more recent approaches.

Author : Jerry R. Dias
Publisher : Springer Science & Business Media
ISBN 13 : 3642778941
Total Pages : 123 pages
Book Rating : 4.40/5 ( download)

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Download or read book Molecular Orbital Calculations Using Chemical Graph Theory written by Jerry R. Dias and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Nenad Trinajstic
Publisher : Routledge
ISBN 13 : 1351461567
Total Pages : 268 pages
Book Rating : 4.66/5 ( download)

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Download or read book Chemical Graph Theory written by Nenad Trinajstic and published by Routledge. This book was released on 2018-05-11 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Danail Bonchev
Publisher : Taylor & Francis
ISBN 13 : 9780856265150
Total Pages : 294 pages
Book Rating : 4.52/5 ( download)

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Download or read book Chemical Graph Theory written by Danail Bonchev and published by Taylor & Francis. This book was released on 1992 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Building on the background of graph theory provided in the first volume of the series, presents a detailed examination of the role of graph theory in the study of chemical kinetics, reaction mechanisms, and quantitative structure-activity relations, in a manner useful to theoretical chemists. Among the topics are heterogeneous catalytic reactions, the classification and coding of chemical reaction mechanisms, the mechanist's description of chemical processes as it relates to aromaticity, and using operator networks to interpret evolutionary interrelations between chemical entities. Annotation copyright by Book News, Inc., Portland, OR

Author : D Bonchev
Publisher : Taylor & Francis
ISBN 13 : 1351461605
Total Pages : 301 pages
Book Rating : 4.03/5 ( download)

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Download or read book Chemical Graph Theory written by D Bonchev and published by Taylor & Francis. This book was released on 2018-05-11 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory. Chapter 2 gives a full background of the basic ideas and mathematical formalism of graph theory and includes such chemically relevant notions as connectedness, graph matrix representations, metric properties, symmetry and operations on graphs. This is followed by a discussion on chemical nomenclature and the trends in its rationalization by using graph theory, which has important implications for the storage and retrieval of chemical information. This volume also contains a detailed discussion of the relevance of graph-theoretical polynomials; it describes methodologies for the enumeration of isomers, incorporating the classical Polya method, as well as more recent approaches.

Author : D Bonchev
Publisher : CRC Press
ISBN 13 : 9780856264542
Total Pages : 310 pages
Book Rating : 4.47/5 ( download)

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Download or read book Chemical Graph Theory written by D Bonchev and published by CRC Press. This book was released on 1991-01-01 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt: Initiates an ongoing series intended to consider a wide range of topics related to the mathematics of chemistry. Presents the fundamentals of graph theory and specific chemical applications of its. The topics include historical background, basic ideas and mathematical formalism, graph theory's influence in the rationalization of chemical nomenclature, graph-theoretical polynomials, and the interplay with molecular orbital theory in terms of graph spectral theory and topological resonance. Suitable for advanced undergraduates, graduates, and professionals. Acidic paper. Book club price, $52. Annotation copyrighted by Book News, Inc., Portland, OR

Author : A. T. Balaban
Publisher :
ISBN 13 :
Total Pages : 412 pages
Book Rating : 4.50/5 ( download)

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Download or read book Chemical Applications of Graph Theory written by A. T. Balaban and published by . This book was released on 1976 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Stephan Wagner
Publisher : CRC Press
ISBN 13 : 9781032476032
Total Pages : 0 pages
Book Rating : 4.36/5 ( download)

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Download or read book Introduction to Chemical Graph Theory written by Stephan Wagner and published by CRC Press. This book was released on 2023-01-09 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Chemical Graph Theory is a concise introduction to the main topics and techniques in chemical graph theory, specifically the theory of topological indices. The book covers some of the most commonly used mathematical approaches in the subject.

Author : Erica Flapan
Publisher : Cambridge University Press
ISBN 13 : 1316583953
Total Pages : pages
Book Rating : 4.51/5 ( download)

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Download or read book When Topology Meets Chemistry written by Erica Flapan and published by Cambridge University Press. This book was released on 2000-07-31 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The applications of topological techniques for understanding molecular structures have become increasingly important over the past thirty years. In this topology text, the reader will learn about knot theory, 3-dimensional manifolds, and the topology of embedded graphs, while learning the role these play in understanding molecular structures. Most of the results that are described in the text are motivated by questions asked by chemists or molecular biologists, though the results themselves often go beyond answering the original question asked. There is no specific mathematical or chemical prerequisite; all the relevant background is provided. The text is enhanced by nearly 200 illustrations and more than 100 exercises. Reading this fascinating book, undergraduate mathematics students can escape the world of pure abstract theory and enter that of real molecules, while chemists and biologists will find simple, clear but rigorous definitions of mathematical concepts they handle intuitively in their work.