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

Jer Lai Kuo; James V. Coe; Sherwin J. Singer; Yehuda B. Band; Lars Ojamäe

doi:10.1063/1.1336804

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

Jer Lai Kuo, James V. Coe, Sherwin J. Singer, Yehuda B. Band, Lars Ojamäe

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

120 Scopus citations

Abstract

The efficiency of using graph invariants for generating hydrogen bond topologies and predicting physical properties of water clusters and ice was demonstrated. Some phases of ice and water clusters were characterized by various isomers with similar oxygen positions. An efficient method for exhaustive and selective enumeration of hydrogen bond topologies of clusters and crystals was studied.

Original language	English
Pages (from-to)	2527-2540
Number of pages	14
Journal	Journal of Chemical Physics
Volume	114
Issue number	6
DOIs	https://doi.org/10.1063/1.1336804
State	Published - 8 Feb 2001

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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

abstract = "The efficiency of using graph invariants for generating hydrogen bond topologies and predicting physical properties of water clusters and ice was demonstrated. Some phases of ice and water clusters were characterized by various isomers with similar oxygen positions. An efficient method for exhaustive and selective enumeration of hydrogen bond topologies of clusters and crystals was studied.",

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AU - Kuo, Jer Lai

AU - Coe, James V.

AU - Singer, Sherwin J.

AU - Band, Yehuda B.

AU - Ojamäe, Lars

PY - 2001/2/8

Y1 - 2001/2/8

N2 - The efficiency of using graph invariants for generating hydrogen bond topologies and predicting physical properties of water clusters and ice was demonstrated. Some phases of ice and water clusters were characterized by various isomers with similar oxygen positions. An efficient method for exhaustive and selective enumeration of hydrogen bond topologies of clusters and crystals was studied.

AB - The efficiency of using graph invariants for generating hydrogen bond topologies and predicting physical properties of water clusters and ice was demonstrated. Some phases of ice and water clusters were characterized by various isomers with similar oxygen positions. An efficient method for exhaustive and selective enumeration of hydrogen bond topologies of clusters and crystals was studied.

UR - https://www.scopus.com/pages/publications/0034825421

U2 - 10.1063/1.1336804

DO - 10.1063/1.1336804

M3 - Article

AN - SCOPUS:0034825421

SN - 0021-9606

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 6

ER -

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

Abstract

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