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Author: Nenad Trinajstic
Publisher: CRC Press
ISBN: 1351461575
Category : Science
Languages : en
Pages : 343
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Book Description
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: Nenad Trinajstic
Publisher: CRC Press
ISBN: 1351461575
Category : Science
Languages : en
Pages : 343
Get Book
Book Description
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: 1351461591
Category : Science
Languages : en
Pages : 310
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Book Description
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: Stephan Wagner
Publisher: CRC Press
ISBN: 9781032476032
Category : Chemistry
Languages : en
Pages : 0
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Book Description
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: Stephan Wagner
Publisher: CRC Press
ISBN: 0429833989
Category : Mathematics
Languages : en
Pages : 261
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Book Description
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. These include distance-based, degree-based, and counting-based indices. The book covers some of the most commonly used mathematical approaches in the subject. It is also written with the knowledge that chemical graph theory has many connections to different branches of graph theory (such as extremal graph theory, spectral graph theory). The authors wrote the book in an appealing way that attracts people to chemical graph theory. In doing so, the book is an excellent playground and general reference text on the subject, especially for young mathematicians with a special interest in graph theory. Key Features: A concise introduction to topological indices of graph theory Appealing to specialists and non-specialists alike Provides many techniques from current research About the Authors: Stephan Wagner grew up in Graz (Austria), where he also received his PhD from Graz University of Technology in 2006. Shortly afterwards, he moved to South Africa, where he started his career at Stellenbosch University as a lecturer in January 2007. His research interests lie mostly in combinatorics and related areas, including connections to other scientific fields such as physics, chemistry and computer science. Hua Wang received his PhD from University of South Carolina in 2005. He held a Visiting Research Assistant Professor position at University of Florida before joining Georgia Southern University in 2008. His research interests include combinatorics and graph theory, elementary number theory, and related problems
Author: Nenad Trinajstic
Publisher: Routledge
ISBN: 1351461567
Category : Science
Languages : en
Pages : 268
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Book Description
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 D. Bonchev
Publisher: Springer Science & Business Media
ISBN: 9401112029
Category : Science
Languages : en
Pages : 291
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Book Description
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.
Author: Koh Khee Meng
Publisher: World Scientific Publishing Company
ISBN: 9813101636
Category : Mathematics
Languages : en
Pages : 244
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Book Description
Graph theory is an area in discrete mathematics which studies configurations (called graphs) involving a set of vertices interconnected by edges. This book is intended as a general introduction to graph theory and, in particular, as a resource book for junior college students and teachers reading and teaching the subject at H3 Level in the new Singapore mathematics curriculum for junior college. The book builds on the verity that graph theory at this level is a subject that lends itself well to the development of mathematical reasoning and proof.
Author: Oleg N. Temkin
Publisher: CRC Press
ISBN: 1000141160
Category : Science
Languages : en
Pages : 300
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Book Description
Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis. The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes. With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.
Author: Dusanka Janezic
Publisher: CRC Press
ISBN: 9781498701150
Category : Mathematics
Languages : en
Pages : 0
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Book Description
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 second edition is organized like the previous one—after an introduction, graph-theoretical matrices are presented in five chapters: The Adjacency Matrix and Related Matrices, Incidence Matrices, The Distance Matrix and Related Matrices, Special Matrices, and Graphical Matrices. Each of these chapters is followed by a list of references. Among the matrices presented several are novel and some are known only to a few. The properties and potential usefulness of many of the presented graph-theoretical matrices in chemistry have yet to be investigated. Most of the graph-theoretical matrices presented have been used as sources of molecular descriptors usually referred to as topological indices. They are particularly concerned with a special class of graphs that represents chemical structures involving molecules. Due to its multidisciplinary scope, this book will appeal to a broad audience ranging from chemistry and mathematics to pharmacology.
Author: Danail Bonchev
Publisher: Taylor & Francis
ISBN: 9780856265150
Category : Design
Languages : en
Pages : 294
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Book Description
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
