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An Algorithm to Enumerate a Special Class of Digraphs: Application to Water Clusters

Damir Vukičević ; Faculty of Science, University of Split, Split, Croatia
Ante Graovac ; Faculty of Science, University of Split, Split, Croatia; Ruđer Bošković Institute, Zagreb, Croatia

Puni tekst: engleski pdf 64 Kb

str. 347-350

preuzimanja: 589



Recently Miyake and Aida have developed a directed graph model and related algorithm which
generates all possible topologically distinct hydrogen-bonded clusters of water molecules.
Here we present a new algorithm based on recursive functions. Numerical results show that our
algorithm is much faster than that of Miyake and Aida.

Ključne riječi

digraphs; recursive algorithms; enumeration; optimization of algorithms; water clusters; hydrogen bonding

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