Origins of fast diffusion of water dimers on surfaces (Q91554681)

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23 April 2020

title

Origins of fast diffusion of water dimers on surfaces (English)

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23 April 2020

1

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23 April 2020

Ji Chen

2

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23 April 2020

Angelos Michaelides

6

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23 April 2020

author name string

Philipp Pedevilla

3

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23 April 2020

Xin-Zheng Li

4

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23 April 2020

Jeremy O Richardson

5

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23 April 2020

publication date

3 April 2020

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23 April 2020

published in

Nature Communications

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23 April 2020

volume

11

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23 April 2020

issue

1

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23 April 2020

page(s)

1689

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23 April 2020

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Ice nanoclusters at hydrophobic metal surfaces.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Local ordering and electronic signatures of submonolayer water on anatase TiO2(101)

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Metal- and hydrogen-bonding competition during water adsorption on Pd(111) and Ru(0001).

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Unveiling the mechanism of water partial dissociation on Ru(0001).

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

How Does Water Wet a Surface?

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Water diffusion and clustering on Pd(111).

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Anomalously Low Barrier for Water Dimer Diffusion on Cu(111)

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Formation and diffusion of water dimers on rutile TiO2(110)

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Consecutive Mechanism in the Diffusion of D2O on a NaCl(100) Bilayer.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Water Dimer Diffusion on Pd{111} Assisted by an H-Bond Donor-Acceptor Tunneling Exchange

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110)

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Partial Dissociation of Water on Ru(0001)

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Vibrational recognition of hydrogen-bonded water networks on a metal surface

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

A one-dimensional ice structure built from pentagons.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Water adsorption on ZnO(1010): from single molecules to partially dissociated monolayers.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

The role of van der Waals forces in water adsorption on metals

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Water-Ice Analogues of Polycyclic Aromatic Hydrocarbons: Water Nanoclusters on Cu(111).

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Dispersion-Corrected Mean-Field Electronic Structure Methods

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Semiclassical limit of quantum mechanical transition state theory for nonseparable systems

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Perspective: Ring-polymer instanton theory

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

The role of hydrogen bonding in water-metal interactions

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001).

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

A molecular perspective of water at metal interfaces

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Adsorption of water dimer on platinum(111): identification of the -OH···Pt hydrogen bond

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Water clusters: untangling the mysteries of the liquid, one molecule at a time

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https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

A simple rule of thumb for diffusion on transition-metal surfaces

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Simulating ice nucleation, one molecule at a time, with the 'DFT microscope'.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Generalized path integral based quantum transition state theory

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Perspective: How good is DFT for water?

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Van der Waals density functionals applied to solids

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Dispersive interactions in water bilayers at metallic surfaces: a comparison of the PBE and RPBE functional including semiempirical dispersion corrections

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Periodic boundary conditions in ab initio calculations

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Creating a regular array of metal-complexing molecules on an insulator surface at room temperature

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Simulation of surface processes

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

Efficient evaluation of atom tunneling combined with electronic structure calculations.

1 reference

https://api.crossref.org/works/10.1038%2FS41467-020-15377-8

7 January 2021

10.1038/S41467-020-15377-8

Identifiers

DOI

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23 April 2020

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23 April 2020

PubMed publication ID

32245956

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