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Chemomechanical equilibrium at the interface between a simple elastic solid and its liquid phase

The Journal of chemical physics, 2021-12, Vol.155 (24), p.244701-244701

Sprik, Michiel

2021

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Finite field formalism for bulk electrolyte solutions

The Journal of chemical physics, 2019-08, Vol.151 (6)

2019

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Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution

The Journal of chemical physics, 2019-01, Vol.150 (4), p.041716-041716

2019

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Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water

Physical chemistry chemical physics : PCCP, 2018-01, Vol.2 (5), p.34-353

2018

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Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

Accounts of chemical research, 2014-12, Vol.47 (12), p.3522-3529

2014

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Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

Journal of chemical theory and computation, 2010-03, Vol.6 (3), p.880-889

2010

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The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties

Journal of chemical theory and computation, 2012-03, Vol.8 (3), p.1037-1047

2012

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Computing the Kirkwood g‑Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water

The journal of physical chemistry letters, 2016-07, Vol.7 (14), p.2696-2701

2016

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Computational Amperometry of Nanoscale Capacitors in Molecular Simulations

The journal of physical chemistry letters, 2021-05, Vol.12 (18), p.4357-4361

2021

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Oxide/water interfaces: how the surface chemistry modifies interfacial water properties

Journal of physics. Condensed matter, 2012-03, Vol.24 (12), p.124106-22

2012

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Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

The Journal of chemical physics, 2009-10, Vol.131 (15), p.154504-154504

2009

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Acidity of edge surface sites of montmorillonite and kaolinite

Geochimica et cosmochimica acta, 2013-09, Vol.117, p.180-190

2013

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Acidity constants from vertical energy gaps : density functional theory based molecular dynamics implementation

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (34), p.5238-5249

2008

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Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194706-194706

2020

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Acidity constants from DFT-based molecular dynamics simulations

Journal of physics. Condensed matter, 2010-07, Vol.22 (28), p.284116-284116

2010

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Computing the dielectric constant of liquid water at constant dielectric displacement

Physical review. B, 2016-04, Vol.93 (14), Article 144201

2016

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Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

The journal of physical chemistry letters, 2013-01, Vol.4 (1), p.83-87

2013

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Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2

Angewandte Chemie International Edition, 2014-11, Vol.53 (45), p.12046-12050

International ed. in English, 2014

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Absolute acidity of clay edge sites from ab-initio simulations

Geochimica et cosmochimica acta, 2012-10, Vol.94, p.1-11

2012

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Finite field methods for the supercell modeling of charged insulator/electrolyte interfaces

Physical review. B, 2016-12, Vol.94 (24), Article 245309

2016

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The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

The Journal of chemical physics, 2011-06, Vol.134 (24), p.244508-244508-21

2011

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Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles

New journal of physics, 2018-03, Vol.20 (3), p.33031

2018

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Solution Structures and Acidity Constants of Molybdic Acid

The journal of physical chemistry letters, 2013-09, Vol.4 (17), p.2926-2930

2013

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The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

The Journal of chemical physics, 2005-01, Vol.122 (1), p.14515-14515

2005

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Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

The journal of physical chemistry letters, 2012-12, Vol.3 (23), p.3411-3415

2012

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Chemomechanical equilibrium at the interface between a simple elastic solid and its liquid phase

Finite field formalism for bulk electrolyte solutions

Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution

Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties

Computing the Kirkwood g‑Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water

Computational Amperometry of Nanoscale Capacitors in Molecular Simulations

Oxide/water interfaces: how the surface chemistry modifies interfacial water properties

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

Acidity of edge surface sites of montmorillonite and kaolinite

Acidity constants from vertical energy gaps : density functional theory based molecular dynamics implementation

Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory

Acidity constants from DFT-based molecular dynamics simulations

Computing the dielectric constant of liquid water at constant dielectric displacement

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2

Absolute acidity of clay edge sites from ab-initio simulations

Finite field methods for the supercell modeling of charged insulator/electrolyte interfaces

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles

Solution Structures and Acidity Constants of Molybdic Acid

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

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