Chemical Applications of Graph Theory
Author: A. T. Balaban
Publisher:
Published: 1976
Total Pages: 412
ISBN-13:
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Chemical Graph Theory
Author: Nenad Trinajstic
Publisher: CRC Press
Published: 2018-05-11
Total Pages: 343
ISBN-13: 1351461575
DOWNLOAD EBOOKNew 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.
Mathematical Physics in Theoretical Chemistry
Author: S.M. Blinder
Publisher: Elsevier
Published: 2018-11-26
Total Pages: 426
ISBN-13: 0128137010
DOWNLOAD EBOOKMathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. - Brings together the most important aspects and recent advances in theoretical and computational chemistry - Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers - Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry
Chemical Graph Theory
Author: D Bonchev
Publisher: Routledge
Published: 2018-05-11
Total Pages: 310
ISBN-13: 1351461591
DOWNLOAD EBOOKThis 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.
Graph Theoretical Approaches to Chemical Reactivity
Author: Danail D. Bonchev
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 291
ISBN-13: 9401112029
DOWNLOAD EBOOKThe 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 Graph Theory
Author: D Bonchev
Publisher: Taylor & Francis
Published: 2018-05-11
Total Pages: 301
ISBN-13: 1351461605
DOWNLOAD EBOOKThis 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.
Handbook of Research on Advanced Applications of Graph Theory in Modern Society
Author: Pal, Madhumangal
Publisher: IGI Global
Published: 2019-08-30
Total Pages: 615
ISBN-13: 1522593829
DOWNLOAD EBOOKIn 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.
Chemical Reaction Networks
Author: Oleg N. Temkin
Publisher: CRC Press
Published: 2020-07-24
Total Pages: 300
ISBN-13: 1000141160
DOWNLOAD EBOOKOver 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.
Graph-theoretical Matrices in Chemistry
Author: Du{uFFFD}anka Jane{uFFFD}ic
Publisher:
Published: 2015
Total Pages:
ISBN-13: 9780429172236
DOWNLOAD EBOOKMathematical Concepts in Organic Chemistry
Author: Ivan Gutman
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 217
ISBN-13: 3642709826
DOWNLOAD EBOOKThe present book is an attempt to outline some, certainly not all, mathematical aspects of modern organic chemistry. We have focused our attention on topological, graph-theoretical and group-theoretical features of organic chemistry, Parts A, B and C. The book is directed to all those chemists who use, or who intend to use mathe matics in their work, and especially to graduate students. The level of our exposition is adjusted to the mathematical background of graduate students of chemistry and only some knowledge of elementary algebra and calculus is required from the readers of the book. Some less well-known. but still elementary mathematical facts are collected in Appendices 1-4. This, however, does not mean that the mathematical rigor and numerous tedious, but necessary technical details have been avoided. The authors' intention was to show the reader not only how the results of mathematical chemistry look, but also how they can be obtained. In accordance with this, Part 0 of the book contains a few selected advanced topics which should give the reader the flavour of the contemporary research in mathe matical organic chemistry. One of the authors (I.G.) was an Alexander von Humboldt fellow in 1985 when the main part of the book was written. He gratefully acknowledges the financial support of the Alexander von Humboldt Foundation which enabled his stay at the Max-Planck-Institut fUr Strahlenchemie in M iilheim and the writing of this book.
