Algorithmic generation of molecular graphs with large Merrifield-Simmons index

MaRDI QIDQ5452536zbMATH OpenFDO

Authors Robert F. Tichy, Stephan Wagner

Publication date 4 April 2008

zbMATH Keywords

chemistrygraph algorithm

Mathematics Subject Classification ID

Edge subsets with special properties (factorization, matching, partitioning, covering and packing, etc.) (05C70) Graph algorithms (graph-theoretic aspects) (05C85) Applications of graph theory (05C90) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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(6)

• Computing the Merrifield-Simmons indices of benzenoid chains and double benzenoid chains
• A novel method to construct NSSD molecular graphs
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• Enumeration of independent sets in benzenoid chains
• Linear-time algorithms for computing the Merrifield-Simmons index on polygonal trees
• Maxima and minima of the Hosoya index and the Merrifield-Simmons index

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