On the equivalence of direct mechanisms and structurally minimal pathways

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dc.contributor.author Barany, Mate
dc.contributor.author Bertok, Botond
dc.contributor.author Imreh, Csanad
dc.contributor.author Fan, Liang T.
dc.contributor.author Friedler, Ferenc
dc.date.accessioned 2012-08-10T21:34:48Z
dc.date.available 2012-08-10T21:34:48Z
dc.date.issued 2012-08-10
dc.identifier.uri http://hdl.handle.net/2097/14186
dc.description.abstract A reaction‐pathway identification procedure has two distinct phases. The first phase enumerates exhaustively the feasible candidate pathways, and the second phase identifies the ultimate feasible pathway or pathways among them. Probably the most efficient way to execute the first phase is to algorithmically generate the networks of feasible candidate pathways from a predefined set of plausible elementary reactions. The available algorithmic methods for this purpose can be roughly grouped into two major classes, one based on graph theory and the other on linear algebra. Both classes of methods consider any chemical reaction system as a network of elementary reactions, thereby implying that the two classes are interrelated. This paper studies the linear algebraic concept termed direct mechanism introduced in the mid‐eighties and the graph‐theoretical concept termed structurally minimal pathway introduced two decades later. Herein, it has been formally proven that the two concepts are equivalent. en_US
dc.relation.uri http://www.springerlink.com/content/b7n4415237ph7516/ en_US
dc.rights The final publication is available at www.springerlink.com en_US
dc.subject Pathway en_US
dc.subject Mechanism en_US
dc.subject Linear algebra en_US
dc.subject Graph theory en_US
dc.title On the equivalence of direct mechanisms and structurally minimal pathways en_US
dc.type Article (author version) en_US
dc.date.published 2012 en_US
dc.citation.doi doi:10.1007/s10910-012-9974-0 en_US
dc.citation.epage 1361 en_US
dc.citation.issue 5 en_US
dc.citation.jtitle Journal of Mathematical Chemistry en_US
dc.citation.spage 1347 en_US
dc.citation.volume 50 en_US
dc.contributor.authoreid fan en_US


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