On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice

Journal of Chemical Physics

Volumn 114, Issue 6, 2001, Pages 2527-2540

  Kuo, Jer Lai ^a   Coe, James V ^a   Singer, Sherwin J ^a   Band, Yehuda B ^b   Ojamäe, Lars ^c  

^a OHIO STATE UNIVERSITY   (United States)

^b BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

^c STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CORRELATION METHODS; GRAPH THEORY; HYDROGEN BONDS; ICE; ISOMERS; MOLECULAR STRUCTURE; WATER;

GRAPH INVARIANTS; HYDROGEN BOND TOPOLOGY; WATER CLUSTERS;

MOLECULAR DYNAMICS;

EID: 0034825421     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1336804     Document Type: Article

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64. J.-L. Kuo and S. J. Singer (unpublished).