(Q45010719)

8 December 2017

title

Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory (English)

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8 December 2017

Christopher J Mundy

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Matthew J McGrath

object named as

Matthew J McGrath

3

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author name string

Marcel D Baer

1

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8 December 2017

I-F Will Kuo

4

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8 December 2017

J Ilja Siepmann

5

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8 December 2017

Douglas J Tobias

6

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8 December 2017

language of work or name

English

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publication date

1 September 2011

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Journal of Chemical Physics

8 December 2017

published in

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8 December 2017

volume

135

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8 December 2017

issue

12

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8 December 2017

page(s)

124712

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Revisiting the total ion yield x-ray absorption spectra of liquid water microjets

8 December 2017

cites work

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Probing the interfacial structure of aqueous electrolytes with femtosecond second harmonic generation spectroscopy

21 January 2018

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Evidence for an enhanced hydronium concentration at the liquid water surface

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Interfacial structures of acidic and basic aqueous solutions

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Surface potential of the water liquid-vapor interface

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Electronic effects on the surface potential at the vapor-liquid interface of water.

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Specific ion effects at the air/water interface

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Recent advances in molecular simulations of ion solvation at liquid interfaces

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Autoionization in liquid water

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Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton

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Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study

21 January 2018

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Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

21 January 2018

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

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New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations.

21 January 2018

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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Simulating fluid-phase equilibria of water from first principles.

21 January 2018

1 reference

Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.

21 January 2018

1 reference

The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces

21 January 2018

1 reference

On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors

21 January 2018

1 reference

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution.

21 January 2018

1 reference

Structure and dynamics of OH-(aq).

21 January 2018

1 reference

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.

21 January 2018

1 reference

Network equilibration and first-principles liquid water

21 January 2018

1 reference

Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.

21 January 2018

1 reference

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.

21 January 2018

1 reference

Competing quantum effects in the dynamics of a flexible water model

21 January 2018

1 reference

Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.

21 January 2018

1 reference

Hydrogen bonding strength of interfacial water determined with surface sum-frequency generation

21 January 2018

1 reference

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions

21 January 2018

1 reference

Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy

21 January 2018

1 reference

Simulating the critical behaviour of complex fluids

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3633239

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8 December 2017

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