Applications Of Topological Methods In Molecular Chemistry
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Applications Of Topological Methods In Molecular Chemistry
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Author : Remi Chauvin
language : en
Publisher: Springer
Release Date : 2016-04-19
Applications Of Topological Methods In Molecular Chemistry written by Remi Chauvin and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
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.
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
Topological Methods In Chemistry
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Author : Richard E. Merrifield
language : en
Publisher: Wiley-Interscience
Release Date : 1989-03-20
Topological Methods In Chemistry written by Richard E. Merrifield and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989-03-20 with Mathematics categories.
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.
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.
When Topology Meets Chemistry
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Author : Erica Flapan
language : en
Publisher: Cambridge University Press
Release Date : 2000-07-31
When Topology Meets Chemistry written by Erica Flapan and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-07-31 with Mathematics categories.
The applications of topological techniques for understanding molecular structures have become increasingly important over the past thirty years. In this topology text, the reader will learn about knot theory, 3-dimensional manifolds, and the topology of embedded graphs, while learning the role these play in understanding molecular structures. Most of the results that are described in the text are motivated by questions asked by chemists or molecular biologists, though the results themselves often go beyond answering the original question asked. There is no specific mathematical or chemical prerequisite; all the relevant background is provided. The text is enhanced by nearly 200 illustrations and more than 100 exercises. Reading this fascinating book, undergraduate mathematics students can escape the world of pure abstract theory and enter that of real molecules, while chemists and biologists will find simple, clear but rigorous definitions of mathematical concepts they handle intuitively in their work.
Handbook Of Combinatorics
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Author : R.L. Graham
language : en
Publisher: Elsevier
Release Date : 1995-12-11
Handbook Of Combinatorics written by R.L. Graham and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-12-11 with Computers categories.
Handbook of Combinatorics
Next Generation Quantum Theory Of Atoms In Molecules
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Author : Samantha Jenkins
language : en
Publisher: Springer Nature
Release Date : 2023-07-01
Next Generation Quantum Theory Of Atoms In Molecules written by Samantha Jenkins and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-01 with Science categories.
This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure to assess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org.
Chemical Topology
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Author : D Bonchev
language : en
Publisher: CRC Press
Release Date : 1999-04-23
Chemical Topology 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 1999-04-23 with Science categories.
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.
The Quantum Theory Of Atoms In Molecules
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Author : Chérif F. Matta
language : en
Publisher: John Wiley & Sons
Release Date : 2007-04-09
The Quantum Theory Of Atoms In Molecules written by Chérif F. Matta 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 2007-04-09 with Science categories.
This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Discrete Mathematical Chemistry
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Author : Pierre Hansen
language : en
Publisher: American Mathematical Soc.
Release Date : 2000
Discrete Mathematical Chemistry written by Pierre Hansen and has been published by American Mathematical Soc. this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Mathematics categories.
Twenty-nine papers from the March 1998 workshop connect issues between chemistry, discrete mathematics, and computer science. Participants discussed theoretical problems of chemistry expressed by discrete mathematics, chemical graph algorithms, coding theory applied to chemistry, applications of discrete mathematics in the chemical industry, open problems and directions for research in discrete mathematical chemistry, and software for discrete mathematical chemistry. Specific topics include isomorphism rejection in structure generation programs, fast embeddings for planar molecular graphs, geometric symmetry and chemical equivalence, and numerical solution of the Laplace equation in chemical space. Annotation copyrighted by Book News, Inc., Portland, OR.