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A Graph Theoretical and Topological Approach to Chemical Structure, Reactivity, and Dynamics

1988
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Release : 1988
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Kind : eBook
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Book Synopsis A Graph Theoretical and Topological Approach to Chemical Structure, Reactivity, and Dynamics by : R. B. King

Download or read book A Graph Theoretical and Topological Approach to Chemical Structure, Reactivity, and Dynamics written by R. B. King. This book was released on 1988. Available in PDF, EPUB and Kindle. Book excerpt: This report summarizes work done by the mathematical chemistry group at the University of Georgia during the period 1984-1988 on applications of graph theory, topology, and group theory to problems in the areas of chemical structure, chemical reactivity, and chemical dynamics. Applications of these theoretical methods to superconductivity, surface science, fuel design, medicine, and environmental technology have been identified. A list of 108 publications arising from this project has been appended. Keywords: Metal clusters, Superconductors, Polyhedra, Symmetry, Molecular connectivity, Fractals, Recurrence relations. (AW).

Topological Approach to the Chemistry of Conjugated Molecules

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 697/5 ( reviews)

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Book Synopsis Topological Approach to the Chemistry of Conjugated Molecules by : A. Graovac

Download or read book Topological Approach to the Chemistry of Conjugated Molecules written by A. Graovac. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: "The second step is to determine constitution, Le. which atoms are bonded to which and by what types of bond. The result is ex pressed by a planar graph (or the corresponding connectivity mat rix) •••• In constitutional formulae, the atoms are represented by letters and the bonds by lines. They describe the topology of the molecule." VLADIMIR PRELOG, Nobel Lecture, December l2;h 1975. In the present notes we describe the topological approach to the che mistry of conjugated molecules using graph-theoretical concepts. Con jugatedstructures may be conveniently studied using planar and connec ted graphs because they reflect in the simple way the connectivity of their pi-centers. Connectivity is important topological property of a molecule which allows a conceptual qualitative understanding, via a non numerical analysis, of many chemical phenomena or at least that part of phenomenon which depends on topology. This would not be possible sole ly by means of numerical (molecular orbital) analysis.

Chemical Graph Theory

1992 Design
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Release : 1992
Genre : Design
Kind : eBook
Book Rating : 150/5 ( reviews)

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Book Synopsis Chemical Graph Theory by : Danail Bonchev

Download or read book Chemical Graph Theory written by Danail Bonchev. This book was released on 1992. Available in PDF, EPUB and Kindle. Book excerpt: Building on the background of graph theory provided in the first volume of the series, presents a detailed examination of the role of graph theory in the study of chemical kinetics, reaction mechanisms, and quantitative structure-activity relations, in a manner useful to theoretical chemists. Among the topics are heterogeneous catalytic reactions, the classification and coding of chemical reaction mechanisms, the mechanist's description of chemical processes as it relates to aromaticity, and using operator networks to interpret evolutionary interrelations between chemical entities. Annotation copyright by Book News, Inc., Portland, OR

Graph Theoretical Approaches to Chemical Reactivity

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 029/5 ( reviews)

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Book Synopsis Graph Theoretical Approaches to Chemical Reactivity by : Danail D. Bonchev

Download or read book Graph Theoretical Approaches to Chemical Reactivity written by Danail D. Bonchev. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.

Chemical Reaction Networks

2020-07-24 Science
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Release : 2020-07-24
Genre : Science
Kind : eBook
Book Rating : 160/5 ( reviews)

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Book Synopsis Chemical Reaction Networks by : Oleg N. Temkin

Download or read book Chemical Reaction Networks written by Oleg N. Temkin. This book was released on 2020-07-24. Available in PDF, EPUB and Kindle. Book excerpt: 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.

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