D.J. Klein, Graph theoretically formulated electronic-structure theory, Internet Electronic J. Mol. Des. 2 (2003) 814—834. http //www.hiochempress.com D.J. Klein and N. Trinajstic, Foundations of conjugated-circuit models. Pure Appl. Chem. 61 (1989) 2107-2115. [Pg.155]

Klein, D.J. (2003a) Graph theoretically formulated electronic-structure theory. Internet Electron. J. Mol. Des., 2, 814—834. [Pg.1093]

While most unit reactions are formulated graphically as monocycles of changing atoms in the reaction center, other contours for reaction centers have been recognized by graph theory and systematized by computer. Several of these approaches have led to the invention of new reactions and their [Pg.2401]

The topic of the present section is a formulation of an alternative graph-theoretical model of synthons [16,24]. Such an approach makes it possible to build-up all concepts and notions of synthon theory [18-22] in a very transparent and easily understandable level. [Pg.126]

In the formulation of Theorem 4.4.1.3 we have used the word unfortunately. This Is because the existence of isospectrai graphs indicates that a substantial part of the information about the structure of a gr h G has been lost in Ch(6). The theory of the characteristic polynomial is thus less rich than the theory of graphs and many problems in graph theory are simply intractable by means of graph spectral theory. As a consequence, the power of polynomial techniques in graph theory is much reduced. Similarly, several difficulties occur in the applications of Ch in chemistry. [Pg.140]

Apart from enzyme kinetics, this new trend had also appeared in the kinetics of heterogeneous catalysis. In the 1950s, Horiuti formulated a theory of steady-state reactions [11, 12], many of the concepts of which correspond to the graph theory. Independent intermediates, a reaction route, an independent reaction route, all these concepts were introduced by Horiuti. [Pg.191]

Now compare the conclusions deduced to what was said in Chapter 2 and you will see that what has just been presented is nothing else but the pairing theorem formulated in terms of the graph theory. [Pg.51]

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