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S.O.S: Shape, orientation, and size tune solvation in electrocatalysis

The Journal of chemical physics, 2024-03, Vol.160 (9)

2024

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The role of hydrophobic hydration in the free energy of chemical reactions at the gold/water interface: Size and position effects

The Journal of chemical physics, 2021-11, Vol.155 (20), p.204706-204706

2021

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The Fate of Water at the Electrochemical Interfaces: Electrochemical Behavior of Free Water Versus Coordinating Water

The journal of physical chemistry letters, 2018-12, Vol.9 (23), p.6683-6688

2018

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2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

The Journal of chemical physics, 2018-05, Vol.148 (17), p.174701-174701

2018

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Structural and dynamic properties of soda–lime–silica in the liquid phase

The Journal of chemical physics, 2020-12, Vol.153 (21), p.214505-214505

2020

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On the coordination of Zn2+ ion in Tf2N− based ionic liquids: structural and dynamic properties depending on the nature of the organic cation

Physical chemistry chemical physics : PCCP, 2018-01, Vol.20 (4), p.2662-2675

2018

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How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study

Chemistry : a European journal, 2017-06, Vol.23 (35), p.8424-8433

2017

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Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies

The journal of physical chemistry letters, 2021-04, Vol.12 (15), p.3827-3836

2021

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Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (25), p.16443-16453

2015

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Structural Properties and Aggregation Behavior of 1‑Hexyl-3-methylimidazolium Iodide in Aqueous Solutions

The journal of physical chemistry. B, 2015-11, Vol.119 (45), p.14515-14526

2015

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Solvation structure of lanthanide() bistriflimide salts in acetonitrile solution: a molecular dynamics simulation and EXAFS investigation

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (24), p.1358-1369

2019

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Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (4), p.2464-2474

2015

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Formation of Polymer-like Nanochains with Short Lithium–Lithium Distances in a Water-in-Salt Electrolyte

Journal of the American Chemical Society, 2024-03, Vol.146 (12), p.8142-8148

2024

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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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Speciation of the proton in water-in-salt electrolytes

Faraday discussions, 2024-07

2024

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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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Confining Water in Ionic and Organic Solvents to Tune Its Adsorption and Reactivity at Electrified Interfaces

Accounts of chemical research, 2021-02, Vol.54 (4), p.1034-1042

2021

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Size dependence of hydrophobic hydration at electrified gold/water interfaces

Proceedings of the National Academy of Sciences - PNAS, 2021-04, Vol.118 (15), p.e2023867118

2021

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Study of the Partial Charge Transport Properties in the Molten Alumina via Molecular Dynamics

ACS omega, 2019-05, Vol.4 (5), p.8022-8030

2019

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Nanostructural Organization in a Biredox Ionic Liquid

The journal of physical chemistry letters, 2023-01, Vol.14 (1), p.101-106

2023

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On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Electrochimica acta, 2023-07, Vol.455, p.142380, Article 142380

2023

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Development of Lennard-Jones and Buckingham Potentials for Lanthanoid Ions in Water

Inorganic chemistry, 2017-06, Vol.56 (11), p.6214-6224

2017

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Influence of Counterions on the Hydration Structure of Lanthanide Ions in Dilute Aqueous Solutions

The journal of physical chemistry. B, 2018-03, Vol.122 (10), p.2779-2791

2018

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How Does Ce III Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study

Chemistry : a European journal, 2017-06, Vol.23 (35), p.8424-8433

2017

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S.O.S: Shape, orientation, and size tune solvation in electrocatalysis

The role of hydrophobic hydration in the free energy of chemical reactions at the gold/water interface: Size and position effects

The Fate of Water at the Electrochemical Interfaces: Electrochemical Behavior of Free Water Versus Coordinating Water

2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

Structural and dynamic properties of soda–lime–silica in the liquid phase

On the coordination of Zn2+ ion in Tf2N− based ionic liquids: structural and dynamic properties depending on the nature of the organic cation

How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study

Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies

Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study

Structural Properties and Aggregation Behavior of 1‑Hexyl-3-methylimidazolium Iodide in Aqueous Solutions

Solvation structure of lanthanide() bistriflimide salts in acetonitrile solution: a molecular dynamics simulation and EXAFS investigation

Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid

2023 Roadmap on molecular modelling of electrochemical energy materials

Formation of Polymer-like Nanochains with Short Lithium–Lithium Distances in a Water-in-Salt Electrolyte

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

Speciation of the proton in water-in-salt electrolytes

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

Confining Water in Ionic and Organic Solvents to Tune Its Adsorption and Reactivity at Electrified Interfaces

Size dependence of hydrophobic hydration at electrified gold/water interfaces

Study of the Partial Charge Transport Properties in the Molten Alumina via Molecular Dynamics

Nanostructural Organization in a Biredox Ionic Liquid

On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Development of Lennard-Jones and Buckingham Potentials for Lanthanoid Ions in Water

Influence of Counterions on the Hydration Structure of Lanthanide Ions in Dilute Aqueous Solutions

How Does Ce III Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study

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