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Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study

Journal of the American Chemical Society, 2020-03, Vol.142 (11), p.5146-5153

2020

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Elucidation of the Electrochemical Activation of Water over Pd by First Principles

Angewandte Chemie (International ed.), 2006-01, Vol.45 (3), p.402-406

2006

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Packing Polymorphism Affecting the Optoelectronic Properties of a π‑Conjugated Organic Compound

Crystal growth & design, 2021-07, Vol.21 (7), p.3850-3863

2021

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Structure Dynamics of Carbon-Supported Platinum-Neodymium Nanoalloys during the Oxygen Reduction Reaction

ACS catalysis, 2023-06, Vol.13 (11), p.7417-7427

2023

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Stabilization of Carbon-Supported Platinum–Rare Earth Nanoalloys during Electrochemical Activation

ACS catalysis, 2023-10, Vol.13 (20), p.13319-13324

2023

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Polymorphs and Colors of Polydiacetylenes: A First Principles Study

Journal of the American Chemical Society, 2009-05, Vol.131 (20), p.6976-6988

2009

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Alloying electrode coatings towards better magnesium batteries

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-06, Vol.1 (22), p.1214-12113

2022

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New p-type Al-substituted SrSnO3 perovskites for TCO applications?

Chemical communications (Cambridge, England), 2020-02, Vol.56 (17), p.2566-2569

2020

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Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene‐Based Mixed‐Linker MOF: Revealing the Existence of Two Low‐Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal Expansions

Chemistry : a European journal, 2018-02, Vol.24 (7), p.1586-1605

2018

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Experimental and theoretical evidence of a supercritical-like transition in an organic semiconductor presenting colossal uniaxial negative thermal expansion

Chemical science (Cambridge), 2018, Vol.9 (16), p.3948-3956

2018

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Thermodynamic origin of dendrite growth in metal anode batteries

Energy & environmental science, 2020-01, Vol.13 (12), p.5186-5197

2020

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Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3375-3382

2015

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Building Ab Initio Interface Pourbaix diagrams to Investigate Electrolyte Stability in the Electrochemical Double Layer: Application to Magnesium Batteries

ACS applied materials & interfaces, 2021-02, Vol.13 (7), p.8263-8273

2021

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Importance of Halide Ions in the Stabilization of Hybrid Sn-Based Coatings for Lithium Electrodes

ACS applied materials & interfaces, 2022-03, Vol.14 (8), p.10319-10326

2022

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Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1883-1893

2022

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Morphology evolution and dendrite growth in Li- and Mg-metal batteries: A potential dependent thermodynamic and kinetic multiscale ab initio study

Electrochimica acta, 2020-09, Vol.353, p.136493, Article 136493

2020

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Ab initio modelling of interfacial electrochemical properties: beyond implicit solvation limitations

Journal of physics. Condensed matter, 2021-07, Vol.33 (30), p.304001

2021

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Modeling interfacial electrochemistry: concepts and tools

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.1569-158

2020

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Solvation–Reduction Coupling in Ca2+ Electroactivity in Glyme‐Based Electrolytes: A First Principles Study

Advanced energy materials, 2023-07, Vol.13 (27), p.n/a

2023

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Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key

Chemphyschem, 2015-08, Vol.16 (11), p.2307-2311

2015

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An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

Catalysis today, 2013-03, Vol.202, p.87-97

2013

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The Hunt for Maya Purple: Revisiting Ancient Pigments Syntheses and Properties

Journal of chemical education, 2021-04, Vol.98 (4), p.1389-1396

2021

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Pentafluorophenylphosphonic Acid as a New Building Block for Molecular Crystal Fabrication

Crystal growth & design, 2021-04, Vol.21 (4), p.2028-2045

2021

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Prediction of pKa Using DFT: the Nicotianamine Polyacid Example

Journal of chemical theory and computation, 2016-11, Vol.12 (11), p.5493-5500

2016

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Towards understanding the nucleation and growth mechanism of Li dendrites on zinc oxide-coated nickel electrodes

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-08, Vol.1 (34), p.17593-1762

2022

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Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study

Elucidation of the Electrochemical Activation of Water over Pd by First Principles

Packing Polymorphism Affecting the Optoelectronic Properties of a π‑Conjugated Organic Compound

Structure Dynamics of Carbon-Supported Platinum-Neodymium Nanoalloys during the Oxygen Reduction Reaction

Stabilization of Carbon-Supported Platinum–Rare Earth Nanoalloys during Electrochemical Activation

Polymorphs and Colors of Polydiacetylenes: A First Principles Study

Alloying electrode coatings towards better magnesium batteries

New p-type Al-substituted SrSnO3 perovskites for TCO applications?

Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene‐Based Mixed‐Linker MOF: Revealing the Existence of Two Low‐Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal Expansions

Experimental and theoretical evidence of a supercritical-like transition in an organic semiconductor presenting colossal uniaxial negative thermal expansion

Thermodynamic origin of dendrite growth in metal anode batteries

Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

Building Ab Initio Interface Pourbaix diagrams to Investigate Electrolyte Stability in the Electrochemical Double Layer: Application to Magnesium Batteries

Importance of Halide Ions in the Stabilization of Hybrid Sn-Based Coatings for Lithium Electrodes

Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces

Morphology evolution and dendrite growth in Li- and Mg-metal batteries: A potential dependent thermodynamic and kinetic multiscale ab initio study

Ab initio modelling of interfacial electrochemical properties: beyond implicit solvation limitations

Modeling interfacial electrochemistry: concepts and tools

Solvation–Reduction Coupling in Ca2+ Electroactivity in Glyme‐Based Electrolytes: A First Principles Study

Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key

An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

The Hunt for Maya Purple: Revisiting Ancient Pigments Syntheses and Properties

Pentafluorophenylphosphonic Acid as a New Building Block for Molecular Crystal Fabrication

Prediction of pKa Using DFT: the Nicotianamine Polyacid Example

Towards understanding the nucleation and growth mechanism of Li dendrites on zinc oxide-coated nickel electrodes

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