Symmetry And Combinatorial Enumeration In Chemistry
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Symmetry And Combinatorial Enumeration In Chemistry
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Author : Shinsaku Fujita
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Symmetry And Combinatorial Enumeration In Chemistry written by Shinsaku Fujita 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.
This book is written to introduce a new approach to stereochemical problems and to combinatorial enumerations in chemistry. This approach is based on group the ory, but different from conventional ways adopted by most textbooks on chemical group theory. The difference sterns from their starting points: conjugate subgroups and conjugacy classes. The conventional textbooks deal with linear representations and character ta bles of point groups. This fact implies that they lay stress on conjugacy classesj in fact, such group characters are determined for the respective conjugacy classes. This approach is versatile, since conjugacy classes can be easily obtained by ex amining every element of a group. It is unnecessary to know the group-subgroup relationship of the group, which is not always easy to obtain. The same situa tion is true for chemical enumerations, though these are founded on permutation groups. Thus, the P6lya-Redfield theorem (1935 and 1927) uses a cycle index that is composed of terms associated with conjugacy classes.
Combinatorial Enumeration Of Groups Graphs And Chemical Compounds
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Author : Georg Polya
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Combinatorial Enumeration Of Groups Graphs And Chemical Compounds written by Georg Polya 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 Mathematics categories.
In 1937 there appeared a paper that was to have a profound influence on the progress of combinatorial enumeration, both in its theoretical and applied aspects. Entitled Kombinatorische Anzahlbest immungen jUr Gruppen, Graphen und chemische Verbindungen, it was published in Acta Mathematica, Vol. 68, pp. 145 to 254. Its author, George Polya, was already a mathematician of considerable stature, well-known for outstanding work in many branches of mathematics, particularly analysis. The paper in Question was unusual in that it depended almost entirely on a single theorem -- the "Hauptsatz" of Section 4 -- a theorem which gave a method for solving a general type of enumera tion problem. On the face of it, this is not something that one would expect to run to over 100 pages. Yet the range of the applica tions of the theorem and of its ramifications was enormous, as Polya clearly showed. In the various sections of his paper he explored many applications to the enumeration of graphs, principally trees, and of chemical isomers, using his theorem to present a comprehen sive and unified treatment of problems which had previously been solved, if at all, only by ad hoc methods. In the final section he investigated the asymptotic properties of these enumerational results, bringing to bear his formidable insight as an analyst
Combinatorial Organic Chemistry
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Author : Sherif El-Basil
language : en
Publisher: Nova Publishers
Release Date : 2000
Combinatorial Organic Chemistry written by Sherif El-Basil and has been published by Nova Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Combinatorial chemistry categories.
This is a book which considers several isomer-enumeration methods in organic chemistry. Three main topics are exemplified here: viz., theorem of polya, coset representation theory and marks of a group (method of Fujita) and wreath and generalized wreath product groups (method of Balasubramanian). Rigorous proofs have been replaced by an example-oriented, intuitive approach which exposes many problems of real chemical importance.
Chemical Reaction Networks
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Author : Oleg N. Temkin
language : en
Publisher: CRC Press
Release Date : 2020-07-24
Chemical Reaction Networks written by Oleg N. Temkin and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-24 with Science categories.
Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis. The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes. With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.
Diagrammatical Approach To Molecular Symmetry And Enumeration Of Stereoisomers
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Author : Shinsaku Fujita
language : en
Publisher:
Release Date : 2007
Diagrammatical Approach To Molecular Symmetry And Enumeration Of Stereoisomers written by Shinsaku Fujita and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with categories.
Mathematical Stereochemistry
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Author : Shinsaku Fujita
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2021-09-20
Mathematical Stereochemistry written by Shinsaku Fujita and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-20 with Science categories.
Chirality and stereogenicity are closely related concepts and their differentiation and description is still a challenge in chemoinformatics. In his 2015 book, Fujita developed a new stereoisogram approach that provided theoretical framework for mathematical aspects of modern stereochemistry. This new edition includes a new chapter on Computer-Oriented Representations developed by the author based on Groups, Algorithms, Programming (GAP) system.
Chemical Group Theory
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Author : Danail Bonchev
language : en
Publisher: Taylor & Francis
Release Date : 1995
Chemical Group Theory written by Danail Bonchev and has been published by Taylor & Francis this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Science categories.
First Published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.
Combinatorics And Graph Theory
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Author : T H Ku
language : en
Publisher: World Scientific
Release Date : 1993-09-23
Combinatorics And Graph Theory written by T H Ku and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-09-23 with categories.
This volume contains selected papers presented at the Spring School and International Conference on Combinatorics. Topics discussed include: Enumeration, Design, Graphs, Hypergraphs and Combinatorial Optimization, etc. Covering a broad range, this book should appeal to a wide spectrum of researchers in combinatorics and graph theory. Contents:Partial n-Solution to the Modular n-Queens Problem II (M R Chen et al)Power-Type Generating Functions and Asymptotic Expansions (L C Hsu)Enumeration Using Cycle Indices and Marks (E K Lloyd)Design Patterns of Incomplete Block Designs for Parallel Line Assays (P D Puri & L R Gupta)Research about the Structure of EGD/(2t-1) — PBIB Designs (J Y Xu)Strongly Extendable Graphs I (Z Q Chen)Group Generation of Self-Complementary Graphs (R Figueroa & R E Guidici)Decomposition of Kn into Degenerate Graphs (R Klein & J Schönheim)Homo-morphisms on n-Dimensional Line Digraphs (X L Li & F J Zhang)Total Chromatic Number of Graphs G having Maximum Degree |G|– 3 (H P Yap)On Optimal Network with Quasi-Full Steiner Topology (J Y Ding & G D Song)A General Scheme for Solving Linear Complementarity Problems in the Setting of Oriented Matroids (T Terlaky & Z-M Wang)A Linear Programming Interpretation of Lemke's Scheme I (R Zhou)and other papers Readership: Mathematicians. keywords:
Mathematical Stereochemistry
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Author : Shinsaku Fujita
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2015-08-17
Mathematical Stereochemistry written by Shinsaku Fujita and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-17 with Science categories.
Mathematical Stereochemistry uses both chemistry and mathematics to present a challenge towards the current theoretical foundations of modern stereochemistry, that up to now suffered from the lack of mathematical formulations and minimal compability with chemoinformatics. The author develops novel interdisciplinary approaches to group theory (Fujita’s unit-subduced-cycle-index, USCI) and his proligand method before focussing on stereoisograms as a main theme. The concept of RS-stereoisomers functions as a rational theoretical foundation for remedying conceptual faults and misleading terminology caused by conventional application of the theories of van’t Hoff and Le Bel. This book indicates that classic descriptions on organic and stereochemistry in textbooks should be thoroughly revised in conceptionally deeper levels. The proposed intermediate concept causes a paradigm shift leading to the reconstruction of modern stereochemistry on the basis of mathematical formulations. •Provides a new theoretical framework for the reorganization of mathematical stereochemistry. •Covers point-groups and permutation symmetry and exemplifies the concepts using organic molecules and inorganic complexes. •Theoretical foundations of modern stereochemistry for chemistry students and researchers, as well as mathematicians interested in chemical application of mathematics. Shinsaku Fujita has been Professor of Information Chemistry and Materials Technology at the Kyoto Institute of Technology from 1997-2007; before starting the Shonan Institute of Chemoinformatics and Mathematical Chemistry as a private laboratory.
Reviews In Computational Chemistry Volume 21
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2005-05-06
Reviews In Computational Chemistry Volume 21 written by Kenny B. Lipkowitz 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 2005-05-06 with Science categories.
REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." --JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." --JOURNAL OF THE AMERICAN CHEMICAL SOCIETY