An Algorithm to Enumerate a Special Class of Digraphs: Application to Water Clusters (CROSBI ID 144259)
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Podaci o odgovornosti
Vukičević, Damir ; Graovac, Ante
engleski
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 than that of Miyake and Aida. The paper is dedicated to the memory of Professor Dean Rosenzweig.
digraphs ; recursive algorithms ; enumeration ; optimization of algorithms ; water clusters ; hydrogen bonding
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Povezanost rada
Matematika, Fizika, Kemija