Source:http://linkedlifedata.com/resource/pubmed/id/11500116
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
4
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| pubmed:dateCreated |
2001-8-13
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| pubmed:abstractText |
If lambda(1), lambda(2),..., lambda(n) are the eigenvalues of a graph G, then the energy of G is defined as E(G) = the absolute value of lambda(1) + the absolute value of lambda(2) +.... + the absolute value of lambda(n). If G is a molecular graph, representing a conjugated hydrocarbon, then E(G) is closely related to the respective total pi-electron energy. It is not known which molecular graph with n vertices has maximal energy. With the exception of m = n - 1 and m = n, it is not known which molecular graph with n vertices and m edges has maximal energy. To come closer to the solution of this problem, and continuing an earlier study (J. Chem. Inf. Comput. Sci. 1999, 39, 984-996, ref 7), we performed a Monte Carlo-type construction of molecular (n,m)-graphs, recording those with the largest (not necessarily maximal possible) energy. The results of our search indicate that for even n the maximal-energy molecular graphs might be those possessing as many as possible six-membered cycles; for odd n such graphs seem to prefer both six- and five-membered cycles.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:issn |
0095-2338
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:volume |
41
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
1002-5
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| pubmed:dateRevised |
2003-10-31
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| pubmed:articleTitle |
Quest for molecular graphs with maximal energy: a computer experiment.
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| pubmed:affiliation |
Faculty of Science, University of Kragujevac, P.O. Box 60, YU-34000 Kragujevac, Yugoslavia. gutman@knez.uis.kg.ac.yu
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| pubmed:publicationType |
Journal Article
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