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• W2318690610 abstract "The interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the traditional nearly tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen-bond network in water. Here, we present new insights into the nature of local interactions in ice and liquid water obtained using a first-principle energy decomposition method. A comparative analysis shows that the majority of molecules in liquid water in our simulation exhibit hydrogen-bonding energy patterns similar to those in ice and retain the four-fold coordination with only moderately distorted tetrahedral configurations. Although this result indicates that the traditional description of liquid water is fundamentally correct, our study also demonstrates that for a significant fraction of molecules the hydrogen-bonding environments are highly asymmetric with extremely weak and distorted bonds." @default.
• W2318690610 created "2016-06-24" @default.
• W2318690610 creator A5041593378 @default.
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• W2318690610 date "2014-02-19" @default.
• W2318690610 modified "2023-10-18" @default.
• W2318690610 title "Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water" @default.
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• W2318690610 doi "https://doi.org/10.1021/ja411161a" @default.
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