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A divide-and-conquer algorithm use to study some benzenoid hydrocarbons. A graphtheoretic and computational approach

Patra, Swarna M and Mishra, Rama K (1998) A divide-and-conquer algorithm use to study some benzenoid hydrocarbons. A graphtheoretic and computational approach. In: Bulletin of the Chemical Society of Japan, 71 (5). pp. 1013-1017.

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Official URL: http://www.jstage.jst.go.jp/article/bcsj/71/5/71_1...

Abstract

A computer program based on a divide-and-conquer algorithm was used to numerically split a univariate-polynomial into factors depicting the various parts of E-pi (pi: electronic energy) and K (total Kekule structure count) of the benzenoid graphs. A multivariate regression equation is suggested, taking n, m, and K-i as the independent variables and E-pi (total) as the dependent variable; n, m, and K-i are the number of vertices, edges, and the fraction of the total K, respectively. A satisfactory correlation coefficient (R-2 > 0.99) was obtained.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to The Chemical Society of Japan.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 18 May 2009 10:09
Last Modified: 20 Apr 2012 09:49
URI: http://eprints.iisc.ernet.in/id/eprint/17876

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