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Issue 38, 2013
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Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

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Abstract

The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car–Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water clusters and bulk water.

Graphical abstract: Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

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Publication details

The article was received on 09 Mar 2013, accepted on 02 Jul 2013 and first published on 02 Jul 2013


Article type: Perspective
DOI: 10.1039/C3CP51039E
Citation: Phys. Chem. Chem. Phys., 2013,15, 15746-15766
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    Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

    R. Z. Khaliullin and T. D. Kühne, Phys. Chem. Chem. Phys., 2013, 15, 15746
    DOI: 10.1039/C3CP51039E

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