Results 241 to 250 of about 365,947 (287)

Caterpillar (Gutman) Trees in Chemical Graph Theory

1990
Gutman trees (also known as caterpillar trees and benzenoid trees) are demonstrated to be elegant storage devices of information on graph-theoretical properties of many mathematical objects including benzenoid graphs, rook boards, king polyomino graphs, Clar graphs, and Young diagrams.
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Application of graph theory in chemical graphs

AIP Conference Proceedings, 2023
M. Manjula Devi, K. Karuppasamy
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Prediction of Viscosities Using Chemical Graph Theory

Tribology Transactions, 1993
The viscosities of three groups of lubricant basestock molecules are predicted using chemical graph theory. Alkyl diphenylphosphates, trimethyloethane esters, and oligomers of chlorotrifluoroethylene are modeled. These compounds are similar for graph theoretical modeling purposes in that all are aliphatic in nature or vary only by aliphatic ...
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Old and New Concepts in Chemical Graph Theory

AIP Conference Proceedings, 2007
Molecular connectivity is a branch of chemical graph theory, which, among other things, aims to compute the activities and properties of classes of molecules. Chemical graph theory employs graph concepts to encode the structure of a molecule. The concept of simple graph has been used to represent the sigma‐framework of a molecule, while the concept of ...
Lionello Pogliani, Theodore E. Simos, George Maroulis   +2 more
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Chemical graph theory

Journal of Molecular Structure: THEOCHEM, 1988
P. Křivka, R.B. Mallion, N. Trinajstić
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Chemical Graph Theory—The Mathematical Connection

2006
Abstract The impact that research done in chemical graph theory (CGT) had and has on “serious” or “pure” mathematics is examined. Although this impact is minor, it is not fully negligible. By means of two case studies we intend to demonstrate the following general features of the CGT → Mathematics connection: (a) Scholars familiar with chemistry ...
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The generalized padé approximants and chemical graph theory

International Journal of Quantum Chemistry, 1988
AbstractThe theory of the Baker–Gammel approximants is applied to the spectral density function associated with the adjacency matrix. As a result, various upper and lower bounds to topological invariants are obtained in a systematic manner. In particular, the (N, M)‐type lower bound to the total π‐electron energy of benzenoid hydrocarbons is derived ...
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Information-Theoretic Methods in Chemical Graph Theory

2011
During recent years, information theory has been used extensively in chemistry for describing chemical structures and providing good correlations between physicochemical and structural properties. In this chapter, we present a survey on information-theoretic methods which are used in chemical graph theory.
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Chemical Applications of Graph Theory

Journal of Chemical Information and Computer Sciences, 1992
Jerry Ray Dias, George W A Milne
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Solved and Unsolved Problems in Chemical Graph Theory

1993
Abstract Chemistry and graph theory meet in several areas which are briefly reviewed. A few solved and unsolved problems are discussed: generalized centers in cyclic graphs; irreducible sequences in polymers; cages; spectral graph theoretical problems; k-factorable graphs with k≥ 1, and perfect matchings with k = 1.
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