Introduction To Chemical Graph Theory

Author : Stephan Wagner,Hua Wang
Publisher : CRC Press
Page : 261 pages
File Size : 45,9 Mb
Release : 2018-09-05
Category : Mathematics
ISBN : 9780429833984

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Introduction to Chemical Graph Theory by Stephan Wagner,Hua Wang Pdf

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 : CRC Press
Page : 343 pages
File Size : 55,6 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461573

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Chemical Graph Theory by Nenad Trinajstic Pdf

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
Page : 310 pages
File Size : 43,9 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461597

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Chemical Graph Theory by D Bonchev Pdf

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 : Nenad Trinajstic
Publisher : Routledge
Page : 268 pages
File Size : 43,7 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461566

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Chemical Graph Theory by Nenad Trinajstic Pdf

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,D. H. Rouvray
Publisher : Taylor & Francis
Page : 294 pages
File Size : 45,8 Mb
Release : 1992
Category : Design
ISBN : 0856265152

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Chemical Graph Theory by Danail Bonchev,D. H. Rouvray Pdf

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 : CRC Press
Page : 300 pages
File Size : 45,8 Mb
Release : 1991-01-01
Category : Science
ISBN : 0856264547

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Chemical Graph Theory by D Bonchev Pdf

Author : Nenad Trinajstić
Publisher : Unknown
Page : 128 pages
File Size : 55,5 Mb
Release : 1983
Category : Chemistry
ISBN : OCLC:271062246

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Chemical Graph Theory by Nenad Trinajstić Pdf

Author : Stephan Wagner,Hua Wang
Publisher : CRC Press
Page : 259 pages
File Size : 50,9 Mb
Release : 2018-09-05
Category : Mathematics
ISBN : 9780429833991

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Introduction to Chemical Graph Theory by Stephan Wagner,Hua Wang Pdf

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 : Oleg N. Temkin,Andrew V. Zeigarnik,D.G. Bonchev
Publisher : CRC Press
Page : 300 pages
File Size : 47,9 Mb
Release : 2020-07-24
Category : Science
ISBN : 9781000141160

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Chemical Reaction Networks by Oleg N. Temkin,Andrew V. Zeigarnik,D.G. Bonchev Pdf

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 : Koh Khee Meng,Dong Fengming,Tay Eng Guan
Publisher : World Scientific Publishing Company
Page : 244 pages
File Size : 47,8 Mb
Release : 2007-03-15
Category : Mathematics
ISBN : 9789813101630

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Introduction to Graph Theory by Koh Khee Meng,Dong Fengming,Tay Eng Guan Pdf

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 : Dusanka Janezic,Ante Milicevic,Sonja Nikolic,Nenad Trinajstic
Publisher : CRC Press
Page : 0 pages
File Size : 43,8 Mb
Release : 2015-04-22
Category : Mathematics
ISBN : 1498701159

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Graph-Theoretical Matrices in Chemistry by Dusanka Janezic,Ante Milicevic,Sonja Nikolic,Nenad Trinajstic Pdf

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 : William L. William L. Hamilton
Publisher : Springer Nature
Page : 141 pages
File Size : 46,9 Mb
Release : 2022-06-01
Category : Computers
ISBN : 9783031015885

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Graph Representation Learning by William L. William L. Hamilton Pdf

Graph-structured data is ubiquitous throughout the natural and social sciences, from telecommunication networks to quantum chemistry. Building relational inductive biases into deep learning architectures is crucial for creating systems that can learn, reason, and generalize from this kind of data. Recent years have seen a surge in research on graph representation learning, including techniques for deep graph embeddings, generalizations of convolutional neural networks to graph-structured data, and neural message-passing approaches inspired by belief propagation. These advances in graph representation learning have led to new state-of-the-art results in numerous domains, including chemical synthesis, 3D vision, recommender systems, question answering, and social network analysis. This book provides a synthesis and overview of graph representation learning. It begins with a discussion of the goals of graph representation learning as well as key methodological foundations in graph theory and network analysis. Following this, the book introduces and reviews methods for learning node embeddings, including random-walk-based methods and applications to knowledge graphs. It then provides a technical synthesis and introduction to the highly successful graph neural network (GNN) formalism, which has become a dominant and fast-growing paradigm for deep learning with graph data. The book concludes with a synthesis of recent advancements in deep generative models for graphs—a nascent but quickly growing subset of graph representation learning.

Author : Pal, Madhumangal,Samanta, Sovan,Pal, Anita
Publisher : IGI Global
Page : 591 pages
File Size : 42,9 Mb
Release : 2019-08-30
Category : Computers
ISBN : 9781522593829

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Handbook of Research on Advanced Applications of Graph Theory in Modern Society by Pal, Madhumangal,Samanta, Sovan,Pal, Anita Pdf

In the world of mathematics and computer science, technological advancements are constantly being researched and applied to ongoing issues. Setbacks in social networking, engineering, and automation are themes that affect everyday life, and researchers have been looking for new techniques in which to solve these challenges. Graph theory is a widely studied topic that is now being applied to real-life problems. The Handbook of Research on Advanced Applications of Graph Theory in Modern Society is an essential reference source that discusses recent developments on graph theory, as well as its representation in social networks, artificial neural networks, and many complex networks. The book aims to study results that are useful in the fields of robotics and machine learning and will examine different engineering issues that are closely related to fuzzy graph theory. Featuring research on topics such as artificial neural systems and robotics, this book is ideally designed for mathematicians, research scholars, practitioners, professionals, engineers, and students seeking an innovative overview of graphic theory.

Author : A. T. Balaban,Alexandru T. Balaban
Publisher : Unknown
Page : 412 pages
File Size : 49,6 Mb
Release : 1976
Category : Chemistry
ISBN : UOM:39076005253450

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Chemical Applications of Graph Theory by A. T. Balaban,Alexandru T. Balaban Pdf

Author : Martin Feinberg
Publisher : Springer
Page : 475 pages
File Size : 40,6 Mb
Release : 2019-01-31
Category : Mathematics
ISBN : 9783030038588

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Foundations of Chemical Reaction Network Theory by Martin Feinberg Pdf

This book provides an authoritative introduction to the rapidly growing field of chemical reaction network theory. In particular, the book presents deep and surprising theorems that relate the graphical and algebraic structure of a reaction network to qualitative properties of the intricate system of nonlinear differential equations that the network induces. Over the course of three main parts, Feinberg provides a gradual transition from a tutorial on the basics of reaction network theory, to a survey of some of its principal theorems, and, finally, to a discussion of the theory’s more technical aspects. Written with great clarity, this book will be of value to mathematicians and to mathematically-inclined biologists, chemists, physicists, and engineers who want to contribute to chemical reaction network theory or make use of its powerful results.