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

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

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...

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Veröffentlicht in:Croatica Chemica Acta 2008-06, Vol.81 (2), p.347
Hauptverfasser: Vukičević, Damir, Graovac, Ante
Format: Artikel
Sprache:eng
Schlagworte:
digraphs
enumeration
hydrogen bonding
optimization of algorithms
recursive algorithms
water clusters
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Beschreibung
Zusammenfassung: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.
ISSN:0011-1643
1334-417X