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An algorithm to enumerate a special class of digraphs: Application to water clusters

Vukičević, Damir; Graovac, Ante (2008) An algorithm to enumerate a special class of digraphs: Application to water clusters. Croatica Chemica Acta, 81 (2). pp. 347-350. ISSN 0011-1643

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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.

Item Type: Article
Uncontrolled Keywords: digraphs; recursive algorithms; enumeration; optimization of algorithms; water clusters; hydrogen bonding
Subjects: NATURAL SCIENCES > Chemistry
Divisions: NMR Center
Projects:
Project titleProject leaderProject codeProject type
Modeliranje molekula i materijala metodama matematičke i računarske kemije[14191] Ante Graovac098-0982929-2940MZOS
Diskretni matematički modeli u kemiji[256631] Damir Vukičević177-0000000-0884MZOS
Depositing User: Virna Brumnić
Date Deposited: 24 Oct 2013 12:00
Last Modified: 17 Apr 2014 08:36
URI: http://fulir.irb.hr/id/eprint/836

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