**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

**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.

**Author**: D. H. Rouvray

**Publisher:**
**Format:** PDF, ePub, Docs

**Category : **Mathematics

**Languages : **en

**Pages : **346

**View:** 6391

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*tag: Computational Chemical Graph Theory book download free, Computational Chemical Graph Theory book download in PDF, Computational Chemical Graph Theory epub books download free, book download online, Computational Chemical Graph Theory ebook download, download Computational Chemical Graph Theory ebook, Computational Chemical Graph Theory pdf download, Computational Chemical Graph Theory full book*
**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

**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.

**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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*tag: Graph Theoretical Approaches To Chemical Reactivity book download free, Graph Theoretical Approaches To Chemical Reactivity book download in PDF, Graph Theoretical Approaches To Chemical Reactivity epub books download free, book download online, Graph Theoretical Approaches To Chemical Reactivity ebook download, download Graph Theoretical Approaches To Chemical Reactivity ebook, Graph Theoretical Approaches To Chemical Reactivity pdf download, Graph Theoretical Approaches To Chemical Reactivity full book*
**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**: R. Bruce King

**Publisher:** Elsevier Publishing Company

**Format:** PDF, ePub

**Category : **Mathematics

**Languages : **en

**Pages : **516

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**Book Description:**

**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.

**Author**: A. T. Balaban

**Publisher:**
**Format:** PDF, Kindle

**Category : **Chemistry

**Languages : **en

**Pages : **412

**View:** 148

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**Book Description:**

**Author**: Jerry R Dias

**Publisher:**
**Format:** PDF, ePub, Mobi

**Category : **
**Languages : **en

**Pages : **132

**View:** 1746

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**Book Description:**

**Author**: Taylor & Francis Group

**Publisher:**
**Format:** PDF, Mobi

**Category : **
**Languages : **en

**Pages : **
**View:** 6083

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**Book Description:**

**Author**: Mircea Vasile Diudea

**Publisher:** Springer

**Format:** PDF, Docs

**Category : **Science

**Languages : **en

**Pages : **442

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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.

**Author**: Erica Flapan

**Publisher:** Cambridge University Press

**Format:** PDF, ePub, Mobi

**Category : **Mathematics

**Languages : **en

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**View:** 5371

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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.

**Author**: Jerry Ray Dias

**Publisher:**
**Format:** PDF, ePub, Docs

**Category : **
**Languages : **en

**Pages : **113

**View:** 4947

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**Book Description:**

**Author**: Dusanka Janezic

**Publisher:** CRC Press

**Format:** PDF, Docs

**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.