Download or read book Geometric Structure of Chemistry Relevant Graphs written by Michel-Marie Deza and published by Springer. This book was released on 2015-05-26 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt: The central theme of the present book is zigzags and central-circuits of three- or four-regular plane graphs, which allow a double covering or covering of the edgeset to be obtained. The book presents zigzag and central circuit structures of geometric fullerenes and several other classes of graph of interest in the fields of chemistry and mathematics. It also discusses the symmetries, parameterization and the Goldberg–Coxeter construction for those graphs. It is the first book on this subject, presenting full structure theory of such graphs. While many previous publications only addressed particular questions about selected graphs, this book is based on numerous computations and presents extensive data (tables and figures), as well as algorithmic and computational information. It will be of interest to researchers and students of discrete geometry, mathematical chemistry and combinatorics, as well as to lay mathematicians.
Download or read book Chemical Graph Theory written by D Bonchev and published by Taylor & Francis. This book was released on 2018-05-11 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Geometry of Chemical Graphs written by Michel Deza and published by . This book was released on 2014-05-10 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical tools for the study of generalisations of graphs appearing in the modelling of molecular structures.
Download or read book Chemical Graph Theory written by D Bonchev and published by CRC Press. This book was released on 1991-01-01 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Chemical Graph Theory written by Nenad Trinajstic and published by Routledge. This book was released on 2018-05-11 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Graph Theoretical Approaches to Chemical Reactivity written by Danail D. Bonchev and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Geometry of Chemical Graphs written by Michel Deza and published by . This book was released on 2014-05-18 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical tools for the study of generalisations of graphs appearing in the modelling of molecular structures.
Download or read book The Shape of Data in Chemistry written by Aurora Clark and published by Wiley. This book was released on 2025-11-24 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: An Advanced Textbook Introducing Graph Theory and Topological Data Analysis for Chemists Chemistry is at a tipping point where the integration with applied mathematics is dramatically expanding research paradigms, chemical models and theories. Methods that include graph theory, algebraic geometry, geometric topology and topological data analysis expand chemical insight by providing intuitive information extracted from complex chemistry data. Written by a world leader and pioneer in graph theory and topological analyses in chemistry, The Shape of Data in Chemistry is an advanced textbook that introduces the aforementioned topics to chemists so that they may identify patterns and correlations in data sets that span electronic structure, the statistical ensembles of molecules, colloids, and interfaces, as well as experimental measurement. Within detailed chapters that introduce core concepts and theoretical backgrounds, ‘real world’ examples are described that are supported by online data sets, Jupyter notebooks, and discussion on expanding chemistry concepts/models. Case study chapters are also presented throughout the text, highlighting applications of these methods in the study of chemical reaction networks, nanoporous materials, energy landscapes, and many others. Some of the topics and learning materials covered and included within the work are: Graph theory: descriptors of chemical graphs across scale, spectral graph theory, and dynamic properties of chemical graphs Topological data analysis: morse theory, topological spaces in chemistry, geometric measure theory, homology and persistence, stability and distance, and integration with machine learning A companion website hosts data sets and Jupyter notebooks to accompany the real-world examples and case studies presented throughout the book Example software input files for analyses with different codes are also included to aid in reader comprehension The Shape of Data in Chemistry serves as a forward-thinking and modern introduction to graph theory and topological analysis for researchers working at the intersection of chemistry, applied mathematics, and data science, as well as those in fields related to computational chemistry, materials science, physics and applied mathematics. Upper-level undergraduate and graduate students enrolled in courses that focus on data science in the physical sciences will also be able to use the work to gain an understanding of innovative topics related to their areas of study, while math students will find unique applications and domain expertise that inspire mathematical development.
Download or read book Topology in Chemistry written by D H Rouvray and published by Elsevier. This book was released on 2002-04-01 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with particular reference to the powerful and much used connectivity indices. In this book an international team of leading experts review their respective fields and present their findings.The considerable benefits offered by topological indices in the investigation of chemical problems in science, medicine, and industry are highlighted. The volume records proceedings of the Harry Wiener Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001, and serves as a fitting tribute to the chemical contributions of the late Harry Wiener. Focuses on the role played by topological indices in the description and characterisation of molecular species Records the proceedings of the Harry Weiner Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001 Along with a variety of other major topological indices, the Wiener index is discussed with particular reference to the powerful and much-used connectivity indices
Download or read book Chemical Topology written by D Bonchev and published by CRC Press. This book was released on 1999-04-23 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: Topology is becoming increasingly important in chemistry because of its rapidly growing number of applications. Here, its many uses are reviewed and the authors anticipate what future developments might bring. This work shows how significant new insights can be gained by representing molecular species as topological structures known as topographs. The text explores carbon structures, establishing how the stability of fullerene species can be accounted for and also predicting which fullerenes will be most stable. It is pointed out that molecular topology, rather than molecular geometry, characterizes molecular shape and various tools for shape characterization are described. Several of the fascinating ideas that arise from regarding topology as a unifying principle in chemical bonding theory are discussed, and in particular, the novel concept of the molecular topoid is shown to have numerous uses. The topological description of polymers is examined and the reader is gently guided through the realms of branched and tangled polymers. Overall, this work outlines the fact that topology is not only a theoretical discipline but also one that has practical applications and high relevance to the whole domain of chemistry.
Download or read book Chemical Graph Theory written by Danail Bonchev and published by Taylor & Francis. This book was released on 1992 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book From Chemical Topology to Three Dimensional Geometry written by Alexandru T. Balaban and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Graph Theoretical Matrices in Chemistry written by Dusanka Janezic and published by CRC Press. This book was released on 2015-04-22 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 sec
Download or read book Molecular Orbital Calculations Using Chemical Graph Theory written by Jerry R. Dias and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Generalizations Of Finite Metrics And Cuts written by Michel-marie Deza and published by World Scientific. This book was released on 2016-05-06 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces oriented version of metrics and cuts and their multidimensional analogues, as well as partial metrics and weighted metrics. It is a follow-up of Geometry of Cuts and Metrics by Deza and Laurent which presents rich theory of classical binary and symmetric objects — metrics and cuts.Many research publications on this subject are devoted to different special aspects of the theory of generalized metrics. However, they are disconnected one from other, often written in different mathematical language, consider the same objects from different points of view without analysis of possible connections, etc. In this book we will construct full theory of main classes of finite generalized metrics and their polyhedral aspects.
Download or read book Managing and Mining Graph Data written by Charu C. Aggarwal and published by Springer Science & Business Media. This book was released on 2010-02-02 with total page 623 pages. Available in PDF, EPUB and Kindle. Book excerpt: Managing and Mining Graph Data is a comprehensive survey book in graph management and mining. It contains extensive surveys on a variety of important graph topics such as graph languages, indexing, clustering, data generation, pattern mining, classification, keyword search, pattern matching, and privacy. It also studies a number of domain-specific scenarios such as stream mining, web graphs, social networks, chemical and biological data. The chapters are written by well known researchers in the field, and provide a broad perspective of the area. This is the first comprehensive survey book in the emerging topic of graph data processing. Managing and Mining Graph Data is designed for a varied audience composed of professors, researchers and practitioners in industry. This volume is also suitable as a reference book for advanced-level database students in computer science and engineering.
Download or read book Topological Indices and Related Descriptors in QSAR and QSPAR written by James Devillers and published by CRC Press. This book was released on 2000-03-09 with total page 826 pages. Available in PDF, EPUB and Kindle. Book excerpt: Topological Indices and Related Descriptors in QSAR and QSPAR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPAR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.
