Applications of Graphs in Chemistry and Physics by J. W. Kennedy, Louis V. Quintas PDF

By J. W. Kennedy, Louis V. Quintas

ISBN-10: 0444705139

ISBN-13: 9780444705136

It's been acknowledged that glossy molecular idea is based on primarily graph-like versions positioned in a few applicable embedding area. the assumption should be prolonged to actual thought, and it's this that offers the raison d'etre for this selection of papers. this present day there's virtually no department of chemistry, together with its more moderen relations in polymer technology and biology, that's not enriched by means of (or enriching) the mathematical idea of graphs. The effect of graph-theoretical pondering in physics has, with a few remarkable exceptions, constructed extra slowly. In 1847, G.R. Kirchoff based the speculation of electric networks as a graph-theoretical constitution, and for that reason additionally made major contributions to the math of graph conception. this custom has persevered into the more recent sciences resembling telecommunications, machine technological know-how and data technology.

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11 (1971) 258-259. T. V. Quintas, The smallest graphs, trees, and 4-trees with degenerate topological index J, Match 14 (1983) 213-233. [6 ] K. B. , Chemical Applications of Topology and Graph Theory (Elsevier, Amsterdam, 1983). C. P. K. R. Magnuson, Physicochemical and topological correlates of enzymatic acetyl-transfer reaction, J. Pharm. Sci. 72 (1983) 934-937. C. P. R. Magnuson, A quantitative correlation of the LC5 0 values of esters in pimephalespromelas using physicochemical and topological parameters, Environ.

112]) in the original Fig. 1. 0 . As an extreme example of the difference between scaling and not scaling the PC’s, consider the case of three variables ( X\ , X2, X3) where XI =X2 and X3 is uncor­ related with XI and X2. Assume all three variables have mean zero and variance one. The first PC is (V2/2)(AT + X2) = V2(AT), and the second PC is X3. The squared distance from a point to the origin in either the original scale or in terms of these PC’s is 2(X\)2+ (X3)2. The redundant variable is used in the distance com­ putation.

8). It is clear that the vertices of a graph belonging to the same equivalence class in terms of the above relation may be permuted with­ out disturbing the relation already defined on the vertex set. Therefore, as pointed out by Mowshowitz [37-40], measures of molecular complexity give information content of structures in relation to a system of transformations leaving the structure invariant. Subsequently, Basak, Roy and Ghosh [14] defined another information-theoretic measure, structural information content (SIQ), which is calculated as: SIQ = IQ /log 2 n (9) where IQ is calculated from eq.

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Applications of Graphs in Chemistry and Physics by J. W. Kennedy, Louis V. Quintas


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