Symmetry and Combinatorial Enumeration in Chemistry
Symmetry and Combinatorial Enumeration in Chemistry

Author: Shinsaku Fujita

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 358

ISBN-13: 364276696X

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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
Combinatorial Enumeration of Groups, Graphs, and Chemical Compounds

Author: Georg Polya

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 155

ISBN-13: 1461246644

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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
Combinatorial Organic Chemistry

Author: Sherif El-Basil

Publisher: Nova Publishers

Published: 2000

Total Pages: 246

ISBN-13: 9781560727446

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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.

Reviews in Computational Chemistry
Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

Published: 2009-09-22

Total Pages: 346

ISBN-13: 0470126124

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Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplines As each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volume The series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful Detailed author and subject indices on each volume help the reader to quickly discover particular topics Uniting the most respected authors in their fields, the series is designed to help the reader stay abreast of the many new developments in computational techniques The chapters are approached in a tutorial manner and wirtten in a non-mathematical style allowing students and researches to access computational methods outside their immediate area of expertise

Chemical Modelling
Chemical Modelling

Author: Alan Hinchliffe

Publisher: Royal Society of Chemistry

Published: 2007-10-31

Total Pages: 543

ISBN-13: 1847555268

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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. 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 of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.

Mathematical Stereochemistry
Mathematical Stereochemistry

Author: Shinsaku Fujita

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2021-09-20

Total Pages: 607

ISBN-13: 3110728338

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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.

Handbook of Chemoinformatics Algorithms
Handbook of Chemoinformatics Algorithms

Author: Jean-Loup Faulon

Publisher: CRC Press

Published: 2010-04-21

Total Pages: 454

ISBN-13: 9781420082999

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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

From Chemical Topology to Three-Dimensional Geometry
From Chemical Topology to Three-Dimensional Geometry

Author: Alexandru T. Balaban

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 436

ISBN-13: 0306469073

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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.

Organic Chemistry of Photography
Organic Chemistry of Photography

Author: Shinsaku Fujita

Publisher: Springer Science & Business Media

Published: 2013-03-09

Total Pages: 591

ISBN-13: 3662091305

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In conventional color photography, spectral sensitizers cooperate with silver halide as acceptors of light during the exposure process, color developers reduce silver halide grains during the developing process, and finally the resulting oxidized developers react with couplers to form imaging dyes. Instant color photography gives us an alternative way of realizing excellent color reproduction, in which dyes changing their diffusibility play an important role. The aim of this book is to provide researchers and graduate students with a perspective on how such organic compounds work in color photography and how seemingly miraculous techniques based on organic chemistry lead to color images of high quality. The readers will acquire the philosophy and learn from hints on how to develop functionalized organic compounds.