Applications of Topological Methods in Molecular Chemistry PDF Download
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Author: Remi Chauvin
Publisher: Springer
ISBN: 3319290223
Category : Science
Languages : en
Pages : 582
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Book Description
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
Author: Remi Chauvin
Publisher: Springer
ISBN: 3319290223
Category : Science
Languages : en
Pages : 582
Get Book Here
Book Description
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
Author: Richard E. Merrifield
Publisher: Wiley-Interscience
ISBN:
Category : Mathematics
Languages : en
Pages : 266
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Book Description
Introduces a new method and language, based on finite topological spaces, for investigating molecular structure. Eschews the ``theorem-proof-remarks'' format of mathematics in favor of a more readable style commonly used in physical science. Part I develops the mathematical machinery which can serve as an analytical tool to investigate nonmetric aspects of chemical structure. Specific topics covered include set theory, lattices, graph theory, connectivity, classification of spaces, combinatorics, and functions and continuity. Part II explains the application of the above concepts to molecular structure. Chapters cover the bond topology, the graph topology, duplex spaces, and the topology of chemical reactions. Eight appendixes cover ancillary topics.
Author: D H Rouvray
Publisher: Elsevier
ISBN: 0857099612
Category : Science
Languages : en
Pages : 400
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Book Description
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
Author: Alexandru T. Balaban
Publisher: Springer Science & Business Media
ISBN: 0306469073
Category : Science
Languages : en
Pages : 436
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Book Description
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.
Author: Raúl Rabadán
Publisher: Cambridge University Press
ISBN: 1108753396
Category : Science
Languages : en
Pages : 521
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Book Description
Biology has entered the age of Big Data. The technical revolution has transformed the field, and extracting meaningful information from large biological data sets is now a central methodological challenge. Algebraic topology is a well-established branch of pure mathematics that studies qualitative descriptors of the shape of geometric objects. It aims to reduce questions to a comparison of algebraic invariants, such as numbers, which are typically easier to solve. Topological data analysis is a rapidly-developing subfield that leverages the tools of algebraic topology to provide robust multiscale analysis of data sets. This book introduces the central ideas and techniques of topological data analysis and its specific applications to biology, including the evolution of viruses, bacteria and humans, genomics of cancer and single cell characterization of developmental processes. Bridging two disciplines, the book is for researchers and graduate students in genomics and evolutionary biology alongside mathematicians interested in applied topology.
Author: Juan Novoa
Publisher: Royal Society of Chemistry
ISBN: 1782621733
Category : Science
Languages : en
Pages : 782
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Book Description
This new book brings together the latest information on intermolecular bonding within molecular crystals, providing a very useful introductory text for graduates.
Author: Mahima Ranjan Adhikari
Publisher: Springer
ISBN: 813222843X
Category : Mathematics
Languages : en
Pages : 628
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Book Description
This book provides an accessible introduction to algebraic topology, a field at the intersection of topology, geometry and algebra, together with its applications. Moreover, it covers several related topics that are in fact important in the overall scheme of algebraic topology. Comprising eighteen chapters and two appendices, the book integrates various concepts of algebraic topology, supported by examples, exercises, applications and historical notes. Primarily intended as a textbook, the book offers a valuable resource for undergraduate, postgraduate and advanced mathematics students alike. Focusing more on the geometric than on algebraic aspects of the subject, as well as its natural development, the book conveys the basic language of modern algebraic topology by exploring homotopy, homology and cohomology theories, and examines a variety of spaces: spheres, projective spaces, classical groups and their quotient spaces, function spaces, polyhedra, topological groups, Lie groups and cell complexes, etc. The book studies a variety of maps, which are continuous functions between spaces. It also reveals the importance of algebraic topology in contemporary mathematics, theoretical physics, computer science, chemistry, economics, and the biological and medical sciences, and encourages students to engage in further study.
Author: D Bonchev
Publisher: CRC Press
ISBN: 9789056991746
Category : Science
Languages : en
Pages : 354
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Book Description
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.
Author: Chérif F. Matta
Publisher: Springer Nature
ISBN: 3031514343
Category :
Languages : en
Pages : 235
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Book Description
Author: Israel Fernandez
Publisher: Elsevier
ISBN: 0128227435
Category : Science
Languages : en
Pages : 517
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Book Description
Evaluating the aromaticity of a molecular system and the influence of this concept on its properties is a crucial step in the development of novel aromatic systems. Modern computational methods can provide researchers with a high level of insight into such aromaticity, but identifying the most appropriate method for assessing a specific system can prove difficult. Aromaticity: Modern Computational Methods and Applications reviews the latest state-of-the-art computational methods in this field and discusses their applicability for evaluating the aromaticity of a system. In addition to covering aromaticity for typical organic molecules, this volume also explores systems possessing transition metals in their structures, macrocycles and even transition structures. The influence of the aromaticity on the properties of these species (including the structure, magnetic properties and reactivity) is highlighted, along with potential applications in fields including materials science and medicinal chemistry. Finally, the controversial and fuzzy nature of aromaticity as a concept is discussed, providing the basis for an updated and more comprehensive definition of this concept. Drawing on the knowledge of an international team of experts, Aromaticity: Modern Computational Methods and Applications is a unique guide for anyone researching, studying or applying principles of aromaticity in their work, from computational and organic chemists to pharmaceutical and materials scientists. - Reviews a range of computational methods to assess the aromatic nature of different compounds, helping readers select the most useful tool for the system they are studying - Presents a complete guide to the key concepts and fundamental principles of aromaticity - Provides guidance on identifying which variables should be modified to tune the properties of an aromatic system for different potential applications
