Croatica Chemica Acta, Vol. 81 No. 2, 2008.
Conference paper
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
Abstract
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.
Keywords
digraphs; recursive algorithms; enumeration; optimization of algorithms; water clusters; hydrogen bonding
Hrčak ID:
28503
URI
Publication date:
30.6.2008.
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