Theory of Coronoid Hydrocarbons PDF Download

Author: Sven J. Cyvin
Publisher: Springer Science & Business Media
ISBN: 3642511104
Category : Science
Languages : en
Pages : 179

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Book Description
The mathematical treatment of coronoid hydrocarbons is a continuation of the authors' previous book Kekulé Structures in Benzenoid Hydrocarbons (Lecture Notes in Chemistry, Vol. 46). The book addresses theoretical and mathematical chemists and graduate students. The treatment includes topological properties of coronoid systems, their enumeration and classification, the number of Kekulé structures and of aromatic sextets.

Author: S.J. Cyvin
Publisher: Springer Science & Business Media
ISBN: 3642501575
Category : Science
Languages : en
Pages : 305

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Book Description
The present monograph is a continuation of Cyvin SJ, Brunvoll J and Cyvin (1991c), a reference to be found in Bibliography. Naturally, the previous volume is cited frequently here. For the sake of brevity, it is referred to as "Volume I". References to different chapters, sections or paragraphs are given like Vol. 1-1, 1-1.2 or 1-1.2.2, respectively. Also tables and equations in "Volume I" are cited; the very last equation therein, for instance, is Vol. I-{9.9). The present text spans from references to organic syntheses or attempted organic syntheses - - to stringent mathematical theorems proved by graph-theoretical methods. Enumerations of coronoid systems is a substantial part of the work. Algebraic methods involving combinatorics and generating functions are employed on one hand, and computer programming on the other. The whole book is supposed to demonstrate a piece of mathematical chemistry, which can be characterized as lying on the "interfaces between mathematics, chemistry and computer science", a formulation used for the MATH/CHEM/COMP Conferences; d. Cyvin SJ, Brunvoll and Cyvin (1989d) in Bibliography. Financial support to BNC from the Norwegian Council for Science and the Humanities is gratefully acknowledged.

Author: Ivan Gutman
Publisher: Springer Science & Business Media
ISBN: 3642871437
Category : Science
Languages : en
Pages : 157

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Book Description
In the last hundred years benzenoid hydrocarbons have constantly attracted the attention of both experimental and theoretical chemists. In spite of the fact that some of the basic concepts of the theory of benzenoid hydrocarbons have their origins in the 19th and early 20th century, research in this area is still in vigorous expansion. The present book provides an outline of the most important current theoretical approaches to benzenoids. Emphasis is laid on the recent developments of these theories, which can certainly be characterized as a significant advance. Em phasis is also laid on practical applications rather than on "pure" theory. The book assumes only some elementary knowledge of organic and physical chemistry and requires no special mathematical training. Therefore we hope that undergraduate students of chemistry will be able to follow the text without any difficulty. Since organic and physical chemists are nowadays not properly acquaint ed lVith the modern theory of benzenoid molecules, we hope that they will find this book both useful and informative. Our book is also aimed at theoretical chemists, especially those concerned with the "topological" features of organic molecules. The authors are indebted to Dr. WERNER SCHMIDT (Ahrensburg, FRG) for valuable discussions. One of the authors (1. G.) thanks the Royal Norwegian Council for Scientific and Industrial Research for financial support during 1988, which enabled him to stay at the University of Trondheim and write the present book. Trondheim, July 1989 Ivan Gutman Sven J. Cyvin Contents Chapter 1 Benzenoid Hydrocarbons .

Author: Sven Josef Cyvin
Publisher:
ISBN:
Category : Annulenes
Languages : en
Pages : 0

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Author: Pekka Pyykkö
Publisher: Springer Science & Business Media
ISBN: 3642518850
Category : Science
Languages : en
Pages : 362

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Book Description
Relativistic effects are of major importance for understanding the properties of heavier atoms and molecules. Volumes I-III of Relativistic Theory of Atoms and Molecules constitute the only available bibliography on related calculations. In Volume III, 3792 new references covering 1993-1999 are added to the database. The material is characterized by an analysis of the respective papers. The volume gives the user a comprehensive bibliography on relativistic atomic and molecular calculations, including studies on the Dirac equation and related solid-state work.

Author: Jin Akiyama
Publisher: Springer
ISBN: 3540706666
Category : Computers
Languages : en
Pages : 298

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Book Description
This book constitutes the thoroughly refereed post-proceedings of the 7th China-Japan Conference on Discrete Geometry, Combinatorics and Graph Theory, CJCDGCGT 2005, held in Tianjin, China, as well as in Xi'an, China, in November 2005. The 30 revised full papers address all current issues in discrete algorithmic geometry, combinatorics and graph theory.

Author: Serafin Fraga
Publisher: Springer Science & Business Media
ISBN: 3642514995
Category : Science
Languages : en
Pages : 296

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Book Description
Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors laboratories, as well as from the literature provide useful information.

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: Robert Ponec
Publisher: Springer Science & Business Media
ISBN: 3642468179
Category : Science
Languages : en
Pages : 135

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Book Description
The author summarizes the development and the applications of overlap determinant method in various fields of pericyclic reactivity. The greatest advantage of this new method lies in its remarkable simplicity and flexibility owing to which it opens an interesting possibility of the systematic investigation of important mechanistic problems of pericyclic reactivity which were so far beyond the scope of other existing techniques.

Author: James Devillers
Publisher: CRC Press
ISBN: 9789056992392
Category : Mathematics
Languages : en
Pages : 826

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Book Description
Topological Indices and Related Descriptors in QSAR and QSPAR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPAR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.