Applications Of Topological Methods In Molecular Chemistry

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Applications of Topological Methods in Molecular Chemistry

Remi Chauvin,Christine Lepetit,Bernard Silvi,Esmail Alikhani
Applications of Topological Methods in Molecular Chemistry Book PDF

Author : Remi Chauvin,Christine Lepetit,Bernard Silvi,Esmail Alikhani
Publisher : Springer
Page : 586 pages
File Size : 55,7 Mb
Release : 2016-04-19
Category : Science
ISBN : 9783319290225

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Applications of Topological Methods in Molecular Chemistry by Remi Chauvin,Christine Lepetit,Bernard Silvi,Esmail Alikhani Pdf

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.

Chemical Topology

Danail Bonchev,Dennis H Rouvray
Chemical Topology Book PDF

Author : Danail Bonchev,Dennis H Rouvray
Publisher : CRC Press
Page : 392 pages
File Size : 49,6 Mb
Release : 2000-07-06
Category : Science
ISBN : 9056992406

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Chemical Topology by Danail Bonchev,Dennis H Rouvray Pdf

Topology has been extensively applied in the study of chemically linked and knotted structures, and also in the study of many biologically significant molecules such as proteins and DNA. These are the themes that are addressed in this volume of the Mathematical Chemistry series. The topological chirality of knotted and linked molecular species and the invariants that may characterize them are explored in detail.

Topological Methods in Chemistry

Richard E. Merrifield,Howard E. Simmons
Topological Methods in Chemistry Book PDF

Author : Richard E. Merrifield,Howard E. Simmons
Publisher : Wiley-Interscience
Page : 266 pages
File Size : 52,9 Mb
Release : 1989-03-20
Category : Mathematics
ISBN : UOM:39015016057054

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Topological Methods in Chemistry by Richard E. Merrifield,Howard E. Simmons Pdf

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.

When Topology Meets Chemistry

Erica Flapan
When Topology Meets Chemistry Book PDF

Author : Erica Flapan
Publisher : Cambridge University Press
Page : 128 pages
File Size : 50,7 Mb
Release : 2000-07-31
Category : Mathematics
ISBN : 9781316583951

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When Topology Meets Chemistry by Erica Flapan Pdf

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.

Chemical Topology

D Bonchev,D.H Rouvray
Chemical Topology Book PDF

Author : D Bonchev,D.H Rouvray
Publisher : CRC Press
Page : 354 pages
File Size : 46,9 Mb
Release : 1999-04-23
Category : Science
ISBN : 9056991744

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Chemical Topology by D Bonchev,D.H Rouvray Pdf

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.

Topology in Chemistry

D H Rouvray,R B King
Topology in Chemistry Book PDF

Author : D H Rouvray,R B King
Publisher : Elsevier
Page : 400 pages
File Size : 42,7 Mb
Release : 2002-04-01
Category : Science
ISBN : 9780857099617

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Topology in Chemistry by D H Rouvray,R B King Pdf

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

Basic Algebraic Topology and its Applications

Mahima Ranjan Adhikari
Basic Algebraic Topology and its Applications Book PDF

Author : Mahima Ranjan Adhikari
Publisher : Springer
Page : 615 pages
File Size : 41,6 Mb
Release : 2016-09-16
Category : Mathematics
ISBN : 9788132228431

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Basic Algebraic Topology and its Applications by Mahima Ranjan Adhikari Pdf

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.

Advances in Quantum Chemical Topology Beyond QTAIM

Juan I. Rodriguez,Fernando Cortés-Guzmán,James S.M. Anderson
Advances in Quantum Chemical Topology Beyond QTAIM Book PDF

Author : Juan I. Rodriguez,Fernando Cortés-Guzmán,James S.M. Anderson
Publisher : Elsevier
Page : 570 pages
File Size : 45,9 Mb
Release : 2022-12-06
Category : Science
ISBN : 9780323908924

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Advances in Quantum Chemical Topology Beyond QTAIM by Juan I. Rodriguez,Fernando Cortés-Guzmán,James S.M. Anderson Pdf

Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. Provides a contemporary review of the extensions and application of QTAIM methods Compiles all extensions of QTAIM in one place for easy reference Includes a chapter with an Introduction to Quantum Chemistry Presents complex information at a level accessible to those engaged in theoretical/computational chemistry

Intermolecular Interactions in Crystals

Juan Novoa
Intermolecular Interactions in Crystals Book PDF

Author : Juan Novoa
Publisher : Royal Society of Chemistry
Page : 782 pages
File Size : 53,5 Mb
Release : 2017-10-27
Category : Science
ISBN : 9781782621737

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Intermolecular Interactions in Crystals by Juan Novoa Pdf

This new book brings together the latest information on intermolecular bonding within molecular crystals, providing a very useful introductory text for graduates.

Advances in Quantum Chemistry

Anonim
Advances in Quantum Chemistry Book PDF

Author : Anonim
Publisher : Elsevier
Page : 400 pages
File Size : 53,5 Mb
Release : 2023-09-28
Category : Science
ISBN : 9780443186646

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Advances in Quantum Chemistry by Anonim Pdf

Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D-Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more. Includes new theoretical methods Provides state-of-the art electron correlation, methods and effects Covers the challenge of excited electronic states

Understanding Hydrogen Bonds

Sławomir J Grabowski
Understanding Hydrogen Bonds Book PDF

Author : Sławomir J Grabowski
Publisher : Royal Society of Chemistry
Page : 483 pages
File Size : 40,6 Mb
Release : 2020-11-13
Category : Science
ISBN : 9781839160424

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Understanding Hydrogen Bonds by Sławomir J Grabowski Pdf

Hydrogen bonded systems play an important role in all aspects of science but particularly chemistry and biology. Notably, the helical structure of DNA is heavily reliant on the hydrogens bonds between the DNA base pairs. Although the area of hydrogen bonding is one that is well established, our understanding has continued to develop as the power of both computational and experimental techniques has improved. Understanding Hydrogen Bonds presents an up-to-date overview of our theoretical and experimental understanding of the hydrogen bond. Well-established and novel approaches are discussed, including quantum theory of ‘atoms in molecules’ (QTAIM); the electron localization function (ELF) method and Car–Parinnello molecular dynamics; the natural bond orbital (NBO) approach; and X-ray and neutron diffraction and spectroscopy. The mechanism of hydrogen bond formation is described and comparisons are made between hydrogen bonds and other types of interaction. The author also takes a look at new types of interaction that may be classified as hydrogen bonds with a focus on those with multicentre proton acceptors or with multicentre proton donors. Understanding Hydrogen Bonds is a valuable reference for experimentalists and theoreticians interested in updating their understanding of the types of hydrogen bonds, their role in chemistry and biology, and how they can be studied.

From Chemical Topology to Three-Dimensional Geometry

Alexandru T. Balaban
From Chemical Topology to Three Dimensional Geometry Book PDF

Author : Alexandru T. Balaban
Publisher : Springer Science & Business Media
Page : 420 pages
File Size : 44,5 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306469077

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From Chemical Topology to Three-Dimensional Geometry by Alexandru T. Balaban Pdf

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.

The Chemical Bond II

D. Michael P. Mingos
The Chemical Bond II Book PDF

Author : D. Michael P. Mingos
Publisher : Springer
Page : 267 pages
File Size : 47,7 Mb
Release : 2016-06-18
Category : Science
ISBN : 9783319335223

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The Chemical Bond II by D. Michael P. Mingos Pdf

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors

Aromaticity

Israel Fernandez
Aromaticity Book PDF

Author : Israel Fernandez
Publisher : Elsevier
Page : 517 pages
File Size : 49,7 Mb
Release : 2021-05-16
Category : Science
ISBN : 9780128227435

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Aromaticity by Israel Fernandez Pdf

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

Advances in Mathematical Chemistry and Applications:

Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Advances in Mathematical Chemistry and Applications Book PDF

Author : Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Publisher : Elsevier
Page : 354 pages
File Size : 52,5 Mb
Release : 2016-02-11
Category : Science
ISBN : 9781681080529

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Advances in Mathematical Chemistry and Applications: by Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces Pdf

Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 2 explores deeper the topics introduced in Volume 1, with numerous additional topics such as topological approaches for classifying fullerene isomers; chemical reaction networks; discrimination of small molecules using topological molecular descriptors; GRANCH methods for the mathematical characterization of DNA, RNA and protein sequences; linear regression methods and Bayesian techniques; in silico toxicity prediction methods; drug design; integration of bioinformatics and systems biology, molecular docking, and molecular dynamics; metalloenzyme models; protein folding models; molecular periodicity; generalized topologies and their applications; and many more. Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology