Geometric Structure Of Chemistry Relevant Graphs

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Geometric Structure Of Chemistry Relevant Graphs

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Author : Michel-Marie Deza
language : en
Publisher: Springer
Release Date : 2015-05-26

Geometric Structure Of Chemistry Relevant Graphs written by Michel-Marie Deza and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-26 with Mathematics categories.

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.

Topology In Chemistry

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Author : D H Rouvray
language : en
Publisher: Elsevier
Release Date : 2002-04-01

Topology In Chemistry written by D H Rouvray and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-04-01 with Science categories.

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

Graph Theoretical Approaches To Chemical Reactivity

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Author : Danail D. Bonchev
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Graph Theoretical Approaches To Chemical Reactivity written by Danail D. Bonchev 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 Science categories.

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.

Managing And Mining Graph Data

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Author : Charu C. Aggarwal
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-02-02

Managing And Mining Graph Data written by Charu C. Aggarwal 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 2010-02-02 with Computers categories.

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.

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.

Combinatorial And Toric Homotopy Introductory Lectures

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Author : Alastair Darby
language : en
Publisher: World Scientific
Release Date : 2017-10-20

Combinatorial And Toric Homotopy Introductory Lectures written by Alastair Darby and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-20 with Mathematics categories.

This volume consists of introductory lectures on the topics in the new and rapidly developing area of toric homotopy theory, and its applications to the current research in configuration spaces and braids, as well as to more applicable mathematics such as fr-codes and robot motion planning.The book starts intertwining homotopy theoretical and combinatorial ideas within the remits of toric topology and illustrates an attempt to classify in a combinatorial way polytopes known as fullerenes, which are important objects in quantum physics, quantum chemistry and nanotechnology. Toric homotopy theory is then introduced as a further development of toric topology, which describes properties of Davis-Januszkiewicz spaces, moment-angle complexes and their generalizations to polyhedral products. The book also displays the current research on configuration spaces, braids, the theory of limits over the category of presentations and the theory of fr-codes. As an application to robotics, the book surveys topological problems relevant to the motion planning problem of robotics and includes new results and constructions, which enrich the emerging area of topological robotics.The book is at research entry level addressing the core components in homotopy theory and their important applications in the sciences and thus suitable for advanced undergraduate and graduate students.

Topological Indices And Related Descriptors In Qsar And Qspr

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Author : James Devillers
language : en
Publisher: CRC Press
Release Date : 2000-03-09

Topological Indices And Related Descriptors In Qsar And Qspr written by James Devillers and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-03-09 with Mathematics categories.

Topological Indices and Related Descriptors in QSAR and QSPR 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 QSPR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.

Fullerene

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Author : Fouad Sabry
language : en
Publisher: One Billion Knowledgeable
Release Date : 2022-01-16

Fullerene written by Fouad Sabry and has been published by One Billion Knowledgeable this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-16 with Technology & Engineering categories.

What Is Fullerene A fullerene is an allotrope of carbon whose molecule consists of carbon atoms connected by single and double bonds so as to form a closed or partially closed mesh, with fused rings of five to seven atoms. The molecule may be a hollow sphere, ellipsoid, tube, or many other shapes and sizes. Graphene, which is a flat mesh of regular hexagonal rings, can be seen as an extreme member of the family. How You Will Benefit (I) Insights, and validations about the following topics: Chapter 1: Fullerene Chapter 2: Buckypaper Chapter 3: Carbocatalysis Chapter 4: Dodecahedrane Chapter 5: Transition metal fullerene complex Chapter 6: Goldberg–Coxeter construction Chapter 7: Materials science (II) Answering the public top questions about fullerene. (III) Real world examples for the usage of fullerene in many fields. (IV) 17 appendices to explain, briefly, 266 emerging technologies in each industry to have 360-degree full understanding of fullerene' technologies. Who This Book Is For Professionals, undergraduate and graduate students, enthusiasts, hobbyists, and those who want to go beyond basic knowledge or information for any kind of fullerene.

Generalizations Of Finite Metrics And Cuts

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Author : Michel-marie Deza
language : en
Publisher: World Scientific
Release Date : 2016-05-06

Generalizations Of Finite Metrics And Cuts written by Michel-marie Deza and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-05-06 with Mathematics categories.

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.

Statistical Modelling Of Molecular Descriptors In Qsar Qspr

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Author : Matthias Dehmer
language : en
Publisher: John Wiley & Sons
Release Date : 2012-09-13

Statistical Modelling Of Molecular Descriptors In Qsar Qspr written by Matthias Dehmer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-09-13 with Medical categories.

This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.