Results 121 to 130 of about 40,634 (157)

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 ...
George Maroulis, Lionello Pogliani
exaly   +2 more sources

Basic Chemical Graph Theory

2017
Graph Theory applied in Chemistry is called Chemical Graph Theory. This interdisciplinary science takes problems (like isomer enumeration, structure elucidation, etc.) from Chemistry and solve them by Mathematics (using tools from Graph Theory, Set Theory or Combinatorics), thus influencing both Chemistry and Mathematics.
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The depleted hydrogen atoms in chemical graph theory

Journal of Computational Methods in Sciences and Engineering, 2009
A new algorithm which explicitly describes the depleted hydrogen atoms is proposed for chemical graph computations, and especially for molecular connectivity model studies. The new algorithm continues to be centred on the concepts of complete graphs and general graphs, but considers the contribution of the bonded hydrogen atoms as a kind of ...
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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 ...
exaly   +2 more sources

Application of graph theory in chemical graphs

AIP Conference Proceedings, 2023
M. Manjula Devi, K. Karuppasamy
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Chemical graph theory. IV. On the cyclic polynomial

International Journal of Quantum Chemistry, 1983
AbstractThe definition of the cyclic polynomial of conjugated hydrocarbons is offered. The combinatorial characteristics of this polynomial are investigated. The most important property of the cyclic polynomial is that it can be used for enumeration of conjugated circuits.
J. Seibert, N. Trinajstića
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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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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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Chemical graph theory

Journal of Molecular Structure: THEOCHEM, 1988
P. Křivka, R.B. Mallion, N. Trinajstić
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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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