Chemical Graph Theory

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Chemical Graph Theory

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Author : D Bonchev
language : en
Publisher: CRC Press
Release Date : 1991-01-01

Chemical Graph Theory written by D Bonchev and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991-01-01 with Science categories.

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 Applications Of Graph Theory

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Author : Alexandru T. Balaban
language : en
Publisher:
Release Date : 1976

Chemical Applications Of Graph Theory written by Alexandru T. Balaban and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1976 with Mathematics categories.

Molecular Orbital Calculations Using Chemical Graph Theory

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Author : Jerry R. Dias
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Molecular Orbital Calculations Using Chemical Graph Theory written by Jerry R. Dias and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.

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.

Chemical Graph Theory

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Author : D Bonchev
language : en
Publisher: Taylor & Francis
Release Date : 2018-05-11

Chemical Graph Theory written by D Bonchev and has been published by Taylor & Francis this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-11 with Science categories.

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 Reaction Networks

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Author : Oleg N. Temkin
language : en
Publisher: CRC Press
Release Date : 1996-08-05

Chemical Reaction Networks written by Oleg N. Temkin and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-08-05 with Science categories.

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.

From Chemical Topology To Three Dimensional Geometry

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Author : Alexandru T. Balaban
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11

From Chemical Topology To Three Dimensional Geometry written by Alexandru T. Balaban and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.

Even high-speed supercomputers cannot easily convert traditional two-dimensional databases from chemical topology into the three-dimensional ones demanded by today's chemists, particularly those working in drug design. This fascinating volume resolves this problem by positing mathematical and topological models which greatly expand the capabilities of chemical graph theory. The authors examine QSAR and molecular similarity studies, the relationship between the sequence of amino acids and the less familiar secondary and tertiary protein structures, and new topological methods.

Handbook Of Graph Theory

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Author : Jonathan L. Gross
language : en
Publisher: CRC Press
Release Date : 2003-12-29

Handbook Of Graph Theory written by Jonathan L. Gross and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-12-29 with Computers categories.

The Handbook of Graph Theory is the most comprehensive single-source guide to graph theory ever published. Best-selling authors Jonathan Gross and Jay Yellen assembled an outstanding team of experts to contribute overviews of more than 50 of the most significant topics in graph theory-including those related to algorithmic and optimization approach

Handbook Of Research On Advanced Applications Of Graph Theory In Modern Society

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Author : Pal, Madhumangal
language : en
Publisher: IGI Global
Release Date : 2019-08-30

Handbook Of Research On Advanced Applications Of Graph Theory In Modern Society written by Pal, Madhumangal and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-08-30 with Computers categories.

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.

Multi Shell Polyhedral Clusters

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Author : Mircea Vasile Diudea
language : en
Publisher: Springer
Release Date : 2017-10-20

Multi Shell Polyhedral Clusters written by Mircea Vasile Diudea and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-20 with Science categories.

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.