(Q50062648)

24 February 2018

title

Hydrogen bonds and van der waals forces in ice at ambient and high pressures. (English)

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24 February 2018

author

Angelos Michaelides

6

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24 February 2018

Biswajit Santra

Biswajit Santra

1

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Matthias Scheffler

8

Matthias Scheffler

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24 February 2018

7

Roberto Car

1 reference

24 February 2018

Alexandre Tkatchenko

4

Alexandre Tkatchenko

1 reference

24 February 2018

Dario Alfè

3

Dario Alfè

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24 February 2018

Ben Slater

5

Ben Slater

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24 February 2018

author name string

Jiří Klimeš

2

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24 February 2018

language of work or name

English

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publication date

25 October 2011

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24 February 2018

published in

Physical Review Letters

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24 February 2018

volume

107

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24 February 2018

issue

18

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24 February 2018

page(s)

185701

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24 February 2018

Ice XV: A New Thermodynamically Stable Phase of Ice

cites work

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Ab initio studies on high pressure phases of ice.

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

H 2 O hydrogen bonding in density-functional theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space.

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

New Phases of Water Ice Predicted at Megabar Pressures

21 January 2018

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https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

21 January 2018

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https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Continuum variational and diffusion quantum Monte Carlo calculations.

21 January 2018

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https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

21 January 2018

When is H2O not water?

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

An apparently first-order transition between two amorphous phases of ice induced by pressure

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Hydrogen bonds and O⋯O interactions in proton-ordered ices. DFT computations with periodic boundary conditions

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

Density, structure, and dynamics of water: The effect of van der Waals interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1103%2FPHYSREVLETT.107.185701

10.1103/PHYSREVLETT.107.185701

21 January 2018

Identifiers

DOI

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24 February 2018

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24 February 2018