Last edited by Bragis
Friday, August 7, 2020 | History

4 edition of Chemical applications of graph theory found in the catalog.

Chemical applications of graph theory

  • 211 Want to read
  • 38 Currently reading

Published by Academic Press in London, New York .
Written in English

    Subjects:
  • Chemistry -- Mathematics.,
  • Graph theory.

  • Edition Notes

    Includes bibliographical references and indexes.

    Statementedited by A. T. Balaban.
    ContributionsBalaban, A. T.
    Classifications
    LC ClassificationsQD39.3.M3 C48
    The Physical Object
    Pagination389 p. :
    Number of Pages389
    ID Numbers
    Open LibraryOL5197244M
    ISBN 100120760509
    LC Control Number75019615

    I learned graph theory from the inexpensive duo of Introduction to Graph Theory by Richard J. Trudeau and Pearls in Graph Theory: A Comprehensive Introduction by Nora Hartsfield and Gerhard Ringel. Both are excellent despite their age and cover all the basics. They aren't the most comprehensive of sources and they do have some age issues if you want an up to date presentation, but for the. We present an application of the chemical graph theory approach for generating elementary reactions of complex systems. Molecular species are naturally represented by graphs, which are identified by their vertices and edges where vertices are atom types and edges are bonds. The mechanism is generated using a set of reaction patterns (sub-graphs).File Size: KB.

    Diestel is excellent and has a free version available online. It is not the easiest book around, but it runs deep and has a nice unifying theme of studying how.   CS GRAPH THEORY AND APPLICATIONS 1 CS GRAPH THEORY AND APPLICATIONS UNIT I INTRODUCTION GRAPHS – INTRODUCTION Introduction A graph G = (V, E) consists of a set of objects V={v1, v2, v3, } called vertices (also called points or nodes) and other set E = {e1, e2, e3, ..} whose elements are called edges (also called lines.

      Chemical graph theory Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical pioneers of . The basis of graph theory is in combinatorics, and the role of ”graphics” is only in visual-izing things. Graph-theoretic applications and models usually involve connections to the ”real world” on the one hand—often expressed in vivid graphical te rms—and the definitional andFile Size: KB.


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Chemical applications of graph theory Download PDF EPUB FB2

"This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory. chapter 2 gives a full background of the basic ideas and mathematical formalism of graph theory and includes such chemically relevant notions as connectedness, graph matrix.

Chemical applications of graph theory Hardcover – January 1, by Alexandru T. Balaban (Author) See all Chemical applications of graph theory book and editions Hide other formats and editions.

Price New from Used from Hardcover "Please retry" $ — $ Cited by: Chemical graph theory (CGT) is a branch of mathematical chemistry which deals with the nontrivial applications of graph theory to solve molecular problems.

In general, a graph is used to represent a molecule by considering the atoms as the vertices of the graph and the molecular bonds as the edges.

Then, the main goal of CGT is to useCited by: 8. Graph theory is also widely used in sociology as a way, for example, to measure actors' prestige or to explore rumor spreading, notably through the use of social network analysis software.

Under the umbrella of social networks are many different types of graphs. Acquaintanceship and friendship graphs describe whether people know each other. Introduction to Chemical Graph Theory is a concise introduction to the main topics and techniques in chemical graph theory, specifically the theory of topological indices.

These include distance-based, degree-based, and counting-based indices. The book covers some of the most commonly used mathematical approaches in the subject. Chemical graph theory is a branch of mathematics which combines graph theory and chemistry. Graph theory is used to mathematically model molecules in order to gain insight into the physical properties of these chemical compounds.

Some physical properties, such as the boiling point, are related to the geometric structure of the compound. Chemical applications of graph theory. London ; New York: Academic Press, (OCoLC) Material Type: Internet resource: Document Type: Book, Internet Resource: All Authors / Contributors: Alexandru T Balaban.

Chemical Applications of Graph Theory by Balaban, Alexandru T. and a great selection of related books, art and collectibles available now at Graph theory, branch of mathematics concerned with networks of points connected by lines.

The subject of graph theory had its beginnings in recreational math problems (see number game), but it has grown into a significant area of mathematical research, with applications in chemistry, operations research, social sciences, and computer science.

Chemical Graph Theory, 2nd Edition is a completely revised and updated edition of a highly regarded book that has been widely used since its publication in This unique book offers a basic introduction to the handling of molecular graphs - Cited by:   This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications.

Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory. chapter 2 gives a full background of the basic ideas and mathematical formalism of graph theory and includes such chemically relevant notions as connectedness, graph matrix Cited by: Discusses applications of graph theory to the sciences.

Includes a collection of graph algorithms, written in Java, that are ready for compiling and running. For anyone interested in learning graph theory, discrete structures, or algorithmic design for graph by: Chemical graph theory is the application of discrete mathematics to chemistry applied to model physical and biological properties of chemical compounds.

Various topological indices which are derived from graph theory can model the geometric structure of chemical compounds. Cite this article. Kay, E. Graph Theory with Applications. J Oper Res – (). Download citation. Published: 01 Cited by: Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applications.

The book presents the key areas of chemical engineering, their mathematical foundations, and corresponding modeling techniques. Applications of Graph Theory and Topology in Inorganic Cluster and Coordination Chemistry is a text-reference that provides inorganic chemists with a rudimentary knowledge of topology, graph theory, and related mathematical disciplines.

The book emphasizes the application of these topics to metal clusters and coordination compounds. Get this from a library. Chemical applications of topology and graph theory: a collection of papers from a symposium held at the University of Georgia, Athens, Georgia, U.S.A., April [R Bruce King; United States.

Office of Naval Research.;]. Chemical Graph Theory and the Sherlock Holmes Principle y, and z must satisfy a pair of Diophantine equations for given m and n val-ues: x + y + z = m (1) 2x + y = 4n + 2 (2) Fig.

2 presents the three types of atoms with the above restrictions. It is easy to see that there are many solutions for this problem, and that for some solu. See [8] and [9] for a discussion of this concept and several other graph invariants of interest in chemical graph theory.

See [10]- [12] for an application of resistance distance in network meta. The 60 even permutations of the ligands in the five-coordinate complexes, ML 5, form the alternating group A 5, which is isomorphic with the icosahedral pure rotation group I. Using this idea, it is shown how a regular icosahedron can be used as a topological representation for isomerizations of the five-coordinate complexes, ML 5, involving only even permutations if the five ligands L Cited by:.

science, and other scientific and not-so-scientific areas. For the history of early graph theory, see N.L. BIGGS, R.J. LLOYD AND R.J. WILSON, “Graph Theory – ”, Clarendon Press, There are no standard notations for graph theoretical objects.

This is natural, be-cause the names one usesfor the objects reflect the Size: KB.chapter from the book discussed chemical graph theory (CGT). [12] A branch of mathematical chemistry which deals with the nontrivial applications of graph theory to solve molecular problems was defined as chemical graph theory.

He noted that a chemical structure is graph with the atomsFile Size: KB.Chemical Applications of Graph Theory: Part I. Fundamentals and Topological Indices.

Hansen, Peter J.; Jurs, Peter C. Journal of Chemical Education, v65 n7 p Jul Explores graph theory and use of topological indices to predict boiling points. Lists three indices: Wiener Number, Randic Branching Index and Molecular Connectivity, and Cited by: