Chemical Graph Theory

Chemical Graph Theory PDF
Author: Danail Bonchev
Publisher: Taylor & Francis
Format: PDF, ePub, Docs
Category : Design
Languages : en
Pages : 294
View: 5104
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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


Chemical Graph Theory

Chemical Graph Theory PDF
Author: Nenad Trinajstic
Publisher: Routledge
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 268
View: 4139
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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.


Chemical Graph Theory

Chemical Graph Theory PDF
Author: D Bonchev
Publisher: CRC Press
Format: PDF
Category : Science
Languages : en
Pages : 310
View: 3362
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Book Description: 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


Chemical Graph Theory

Chemical Graph Theory PDF
Author: D Bonchev
Publisher: Taylor & Francis
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 301
View: 1953
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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.


Chemical Graph Theory

Chemical Graph Theory PDF
Author: Nenad Trinajstic
Publisher: CRC Press
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 343
View: 7035
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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.


Chemical Graph Theory

Chemical Graph Theory PDF
Author: Nenad Trinajstić
Publisher:
Format: PDF, ePub, Docs
Category : Chemistry
Languages : en
Pages : 192
View: 6186
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Book Description:


Introduction To Chemical Graph Theory

Introduction to Chemical Graph Theory PDF
Author: Stephan Wagner
Publisher: CRC Press
Format: PDF
Category : Mathematics
Languages : en
Pages : 261
View: 2040
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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


Molecular Orbital Calculations Using Chemical Graph Theory

Molecular Orbital Calculations Using Chemical Graph Theory PDF
Author: Jerry R. Dias
Publisher: Springer Science & Business Media
Format: PDF, Mobi
Category : Mathematics
Languages : en
Pages : 123
View: 6356
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Book Description: 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.


Computational Chemical Graph Theory

Computational Chemical Graph Theory PDF
Author: D. H. Rouvray
Publisher:
Format: PDF, ePub, Docs
Category : Mathematics
Languages : en
Pages : 346
View: 6391
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Book Description: The outcome of an American Chemical Society Conference Symposium held in Los Angeles, Sept. 1988. Chemical graph theory is a branch of mathematical chemistry that has concerned itself with the mathematical description and characterization of molecular species, notational schemes and the enumeration


Computational Chemical Graph Theory

Computational Chemical Graph Theory PDF
Author: Nenad Trinajstić
Publisher: Ellis Horwood
Format: PDF
Category : Mathematics
Languages : en
Pages : 290
View: 7136
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Book Description: Based on the authors' own work, this book presents a computer-oriented method for the enumeration and generation of certain classes of chemical structures. The text is illustrated with block diagrams, computer programs and numerous tables with data for the classes of molecules considered.


Graph Theoretical Approaches To Chemical Reactivity

Graph Theoretical Approaches to Chemical Reactivity PDF
Author: Danail D. Bonchev
Publisher: Springer Science & Business Media
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 291
View: 6135
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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.


Chemical Applications Of Topology And Graph Theory

Chemical Applications of Topology and Graph Theory PDF
Author: R. Bruce King
Publisher: Elsevier Publishing Company
Format: PDF, ePub
Category : Mathematics
Languages : en
Pages : 516
View: 5432
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Book Description:


Graph Theoretical Matrices In Chemistry

Graph Theoretical Matrices in Chemistry PDF
Author: Dusanka Janezic
Publisher: CRC Press
Format: PDF, ePub, Docs
Category : Mathematics
Languages : en
Pages : 160
View: 1924
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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.


Chemical Applications Of Graph Theory

Chemical Applications of Graph Theory PDF
Author: A. T. Balaban
Publisher:
Format: PDF, Kindle
Category : Chemistry
Languages : en
Pages : 412
View: 148
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Book Description:


Molecular Orbital Calculations Using Chemical Graph Theory

Molecular Orbital Calculations Using Chemical Graph Theory PDF
Author: Jerry R Dias
Publisher:
Format: PDF, ePub, Mobi
Category :
Languages : en
Pages : 132
View: 1746
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Book Description:


Chemical Graph Theory

Chemical Graph Theory PDF
Author: Taylor & Francis Group
Publisher:
Format: PDF, Mobi
Category :
Languages : en
Pages :
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Book Description:


Multi Shell Polyhedral Clusters

Multi shell Polyhedral Clusters PDF
Author: Mircea Vasile Diudea
Publisher: Springer
Format: PDF, Docs
Category : Science
Languages : en
Pages : 442
View: 2138
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Book Description: This volume presents new methodologies and rationalizes existing methods that are used in the design of multi-shell polyhedral clusters. The author describes how the methods used are extended from 2D-operations on maps to 3D (and higher dimensional) Euclidean space. A variety of structures is designed and described in detail and classified giving rise to an atlas of multi-shell nanostructures. The book therefore sheds a new light on the field of crystal and quasicrystal structures, an important part of nanoscience and nanotechnology. The author goes on to show how the recently established methods are used for building complex multi-shell nanostructures and how this completes the existing information in the field. The atlas of such structures is completed with atomic coordinates (included as supplementary material). The content of this book gives a useful insight into structure elucidation and suggests new material synthesis.


When Topology Meets Chemistry

When Topology Meets Chemistry PDF
Author: Erica Flapan
Publisher: Cambridge University Press
Format: PDF, ePub, Mobi
Category : Mathematics
Languages : en
Pages :
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Book Description: 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.


Molecular Orbital Calculations Using Chemical Graph Theory

Molecular Orbital Calculations Using Chemical Graph Theory PDF
Author: Jerry Ray Dias
Publisher:
Format: PDF, ePub, Docs
Category :
Languages : en
Pages : 113
View: 4947
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Book Description:


Graph Theoretical Matrices In Chemistry

Graph Theoretical Matrices in Chemistry PDF
Author: Dusanka Janezic
Publisher: CRC Press
Format: PDF, Docs
Category : Mathematics
Languages : en
Pages : 0
View: 5676
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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.