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 title Project leader Project code Project type Modeliranje molekula i materijala metodama matematičke i računarske kemije [14191] Ante Graovac 098-0982929-2940 MZOS Diskretni matematički modeli u kemiji [256631] Damir Vukičević 177-0000000-0884 MZOS
Depositing User:	Virna Brumnić
Date Deposited:	24 Oct 2013 12:00
URI:	http://fulir.irb.hr/id/eprint/836

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