The Modeling of Chemical Phenomena Using Topological Indices.

Abstract

A class of graph invariants known today as topological indices are being increasingly realized by chemists and others to be powerful tools in the description of chemical phenomena. Topological indices generally characterize both the size and shape of chemical species; in recent years a number of such indices have been put forward which sensitively reflect the amount of branching present in molecules. Chemists are thus able to model accurately the chemical behavior of an extensive range of chemical substances in all three thermodynamic states. In discussing the manifold applications of topological indices to the description of physicochemical properties, we present a survey of the progress to date in this area, and point out some of the advantages and drawbacks of using topological indices. Keywords: Graph Theory, Invariants, Topological Indices.

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Document Details

Document Type
Technical Report
Publication Date
Mar 06, 1987
Accession Number
ADA177813

Entities

People

  • D. H. Rouvray

Organizations

  • University of Georgia

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Alkanes
  • Atoms
  • Biological Sciences
  • Boiling Point
  • Chemical Phenomena
  • Chemistry
  • Computational Chemistry
  • Data Science
  • Equations
  • Factor Analysis
  • Graph Theory
  • Hydrocarbons
  • Internal Combustion Engines
  • Military Research
  • Molecular Structure
  • Regression Analysis
  • Thermodynamic Properties

Readers

  • Combustion science or combustion engineering.
  • Graph Algorithms and Convex Optimization.
  • Systems Analysis and Design