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Molecular Simulation of Electrode-Solution Interfaces

Annual review of physical chemistry, 2021-04, Vol.72 (1), p.189-212

2021

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A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations

The Journal of chemical physics, 2020-11, Vol.153 (17), p.174704-174704

2020

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Charge fluctuations from molecular simulations in the constant-potential ensemble

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.148-1489

2020

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Microscopic origin of the effect of substrate metallicity on interfacial free energies

Proceedings of the National Academy of Sciences - PNAS, 2021-12, Vol.118 (50), p.1

2021

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Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene

Communications chemistry, 2023-11, Vol.6 (1), p.236-236, Article 236

2023

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Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces

The Journal of chemical physics, 2021-07, Vol.155 (4), p.044703-044703

2021

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On the Gibbs–Thomson equation for the crystallization of confined fluids

The Journal of chemical physics, 2021-03, Vol.154 (11), p.114711-114711

2021

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A molecular perspective on induced charges on a metallic surface

The Journal of chemical physics, 2021-11, Vol.155 (20), p.204705-204705

2021

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NMR Relaxation Rates of Quadrupolar Aqueous Ions from Classical Molecular Dynamics Using Force-Field Specific Sternheimer Factors

Journal of chemical theory and computation, 2021-10, Vol.17 (10), p.6006-6017

2021

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Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail

The Journal of chemical physics, 2023-05, Vol.158 (19)

2023

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Force field for halide and alkali ions in water based on single-ion and ion-pair thermodynamic properties for a wide range of concentrations

The Journal of chemical physics, 2024-08, Vol.161 (7)

2024

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MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

The Journal of chemical physics, 2022-11, Vol.157 (18), p.184801-184801

2022

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Generalized Langevin equation with a nonlinear potential of mean force and nonlinear memory friction from a hybrid projection scheme

Physical review. E, 2022-05, Vol.105 (5), Article 054138

2022

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Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system

Faraday discussions, 2016-01, Vol.195, p.215-236

2016

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Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations

The Journal of chemical physics, 2024-10, Vol.161 (14)

2024

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Structure and Dynamics of Water Confined in Imogolite Nanotubes

Langmuir, 2018-06, Vol.34 (23), p.6748-6756

2018

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Charge fluctuations from molecular simulations in the constant-potential ensemble

Physical chemistry chemical physics : PCCP, 2019-12, Vol.22 (19)

2019

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Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

The Journal of chemical physics, 2022-09, Vol.157 (9), p.094707-094707

2022

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MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems

Journal of open source software, 2020-09, Vol.5 (53), p.2373

2020

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“Front-of-pack” nutrition labeling

Nutrition, metabolism, and cardiovascular diseases, 2021-10, Vol.31 (11), p.2989-2992

2021

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Diet as a moderator in the association of sedentary behaviors with inflammatory biomarkers among adolescents in the HELENA study

European journal of nutrition, 2019-08, Vol.58 (5), p.2051-2065

2019

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Self-reported sleep duration, white blood cell counts and cytokine profiles in European adolescents: the HELENA study

Sleep medicine, 2014-10, Vol.15 (10), p.1251-1258

2014

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Influence of parental socio-economic status on diet quality of European adolescents: results from the HELENA study

British journal of nutrition, 2014-04, Vol.111 (7), p.1303-1312

2014

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Molecular Simulation of Electrode-Solution Interfaces

A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations

Charge fluctuations from molecular simulations in the constant-potential ensemble

Microscopic origin of the effect of substrate metallicity on interfacial free energies

Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene

Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces

On the Gibbs–Thomson equation for the crystallization of confined fluids

A molecular perspective on induced charges on a metallic surface

NMR Relaxation Rates of Quadrupolar Aqueous Ions from Classical Molecular Dynamics Using Force-Field Specific Sternheimer Factors

Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail

Force field for halide and alkali ions in water based on single-ion and ion-pair thermodynamic properties for a wide range of concentrations

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Generalized Langevin equation with a nonlinear potential of mean force and nonlinear memory friction from a hybrid projection scheme

Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system

Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations

Structure and Dynamics of Water Confined in Imogolite Nanotubes

Charge fluctuations from molecular simulations in the constant-potential ensemble

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems

“Front-of-pack” nutrition labeling

Diet as a moderator in the association of sedentary behaviors with inflammatory biomarkers among adolescents in the HELENA study

Self-reported sleep duration, white blood cell counts and cytokine profiles in European adolescents: the HELENA study

Influence of parental socio-economic status on diet quality of European adolescents: results from the HELENA study

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