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Author: Shinsaku Fujita
Publisher: Springer Science & Business Media
ISBN: 364276696X
Category : Science
Languages : en
Pages : 358
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Book Description
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.
Author: Shinsaku Fujita
Publisher: Springer Science & Business Media
ISBN: 364276696X
Category : Science
Languages : en
Pages : 358
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Book Description
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.
Author: Sherif El-Basil
Publisher: Nova Publishers
ISBN: 9781560727446
Category : Medical
Languages : en
Pages : 246
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Book Description
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.
Author: Shinsaku Fujita
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110728230
Category : Science
Languages : en
Pages : 530
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Book Description
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.
Author: Shinsaku Fujita
Publisher: Springer
ISBN:
Category : Mathematics
Languages : en
Pages : 390
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Book Description
Author: Adalbert Kerber
Publisher: Walter de Gruyter
ISBN: 3110254077
Category : Science
Languages : en
Pages : 521
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Book Description
More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.
Author: Robin Wilson
Publisher: OUP Oxford
ISBN: 0191630632
Category : Mathematics
Languages : en
Pages : 385
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Book Description
Who first presented Pascal's triangle? (It was not Pascal.) Who first presented Hamiltonian graphs? (It was not Hamilton.) Who first presented Steiner triple systems? (It was not Steiner.) The history of mathematics is a well-studied and vibrant area of research, with books and scholarly articles published on various aspects of the subject. Yet, the history of combinatorics seems to have been largely overlooked. This book goes some way to redress this and serves two main purposes: 1) it constitutes the first book-length survey of the history of combinatorics; and 2) it assembles, for the first time in a single source, researches on the history of combinatorics that would otherwise be inaccessible to the general reader. Individual chapters have been contributed by sixteen experts. The book opens with an introduction by Donald E. Knuth to two thousand years of combinatorics. This is followed by seven chapters on early combinatorics, leading from Indian and Chinese writings on permutations to late-Renaissance publications on the arithmetical triangle. The next seven chapters trace the subsequent story, from Euler's contributions to such wide-ranging topics as partitions, polyhedra, and latin squares to the 20th century advances in combinatorial set theory, enumeration, and graph theory. The book concludes with some combinatorial reflections by the distinguished combinatorialist, Peter J. Cameron. This book is not expected to be read from cover to cover, although it can be. Rather, it aims to serve as a valuable resource to a variety of audiences. Combinatorialists with little or no knowledge about the development of their subject will find the historical treatment stimulating. A historian of mathematics will view its assorted surveys as an encouragement for further research in combinatorics. The more general reader will discover an introduction to a fascinating and too little known subject that continues to stimulate and inspire the work of scholars today.
Author: Jean-Loup Faulon
Publisher: CRC Press
ISBN: 142008299X
Category : Computers
Languages : en
Pages : 454
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Book Description
Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp
Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Category : Science
Languages : en
Pages : 1336
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Book Description
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Author: Alan Hinchliffe
Publisher: Royal Society of Chemistry
ISBN: 1847553338
Category : Science
Languages : en
Pages : 441
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Book Description
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.
Author: Prashant V. Kamat
Publisher: The Electrochemical Society
ISBN: 9781566772341
Category : Science
Languages : en
Pages : 856
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Book Description
