Publications by authors named "Jean-Sebastien Filhol"

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Long-Range Redox and Water Activation at Metal-Water Interfaces with Ferroelectric Ordering.
Arthur Hagopian, Jean-Sébastien Filhol, Tobias Binninger

J Chem Theory Comput· August 2025

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Metal-oxide phase transition of platinum nanocatalyst below fuel cell open-circuit voltage.
Carlos A Campos-Roldán, Amir Gasmi, Meryem Ennaji, Morgane Stodel, Isaac Martens, Jean-Sébastien Filhol

Nat Commun· January 2025

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Investigating the abnormal conductivity behaviour of divalent cations in low dielectric constant tetraglyme-based electrolytes.
Long Hoang Bao Nguyen, Tanguy Picard, Cristina Iojoiu, Fannie Alloin, Nicolas Sergent, Jean-Sébastien Filhol

Phys Chem Chem Phys· September 2022

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Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces.
Arthur Hagopian, Marie-Liesse Doublet, Jean-Sébastien Filhol, Tobias Binninger

J Chem Theory Comput· March 2022

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Importance of Halide Ions in the Stabilization of Hybrid Sn-Based Coatings for Lithium Electrodes.
Arthur Hagopian, Justine Touja, Nicolas Louvain, Lorenzo Stievano, Jean-Sébastien Filhol

ACS Appl Mater Interfaces· March 2022

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modelling of interfacial electrochemical properties: beyond implicit solvation limitations.
Arthur Hagopian, Aurélie Falcone, Mouna Ben Yahia, Jean-Sébastien Filhol

J Phys Condens Matter· June 2021

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Building Interface Pourbaix diagrams to Investigate Electrolyte Stability in the Electrochemical Double Layer: Application to Magnesium Batteries.
Anja Kopač Lautar, Jan Bitenc, Robert Dominko, Jean-Sébastien Filhol

ACS Appl Mater Interfaces· February 2021

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Modeling interfacial electrochemistry: concepts and tools.
Anja Kopač Lautar, Arthur Hagopian, Jean-Sébastien Filhol

Phys Chem Chem Phys· May 2020

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Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study.
Anja Kopač Lautar, Jan Bitenc, Tomaž Rejec, Robert Dominko, Jean-Sébastien Filhol

J Am Chem Soc· March 2020

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New p-type Al-substituted SrSnO perovskites for TCO applications?
Leila Ben Amor, Besma Belgacem, Jean-Sébastien Filhol, Marie-Liesse Doublet, Mouna Ben Yahia

Chem Commun (Camb)· February 2020

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Experimental and theoretical evidence of a supercritical-like transition in an organic semiconductor presenting colossal uniaxial negative thermal expansion.
Arie van der Lee, Gilles H Roche, Guillaume Wantz, Joël J E Moreau, Olivier J Dautel, Jean-Sébastien Filhol

Chem Sci· April 2018

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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.
Alysson Duarte Rodrigues, Karim Fahsi, Xavier Dumail, Nathalie Masquelez, Arie van der Lee, Jean-Sébastien Filhol

Chemistry· February 2018

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Prediction of pK Using DFT: the Nicotianamine Polyacid Example.
Aude Giard, Jean-Sébastien Filhol, Franck Jolibois, Florine Cavelier, Dorothée Berthomieu

J Chem Theory Comput· November 2016

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Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key.
Stephan N Steinmann, Carine Michel, Renate Schwiedernoch, Jean-Sebastien Filhol, Philippe Sautet

Chemphyschem· August 2015

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Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li⁺/Li Electrochemistry at a Li/Solvent Interface.
Nicolas Lespes, Jean-Sébastien Filhol

J Chem Theory Comput· July 2015

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Polymorphs and colors of polydiacetylenes: a first principles study.
Jean-Sébastien Filhol, Jérôme Deschamps, Sylvain G Dutremez, Bruno Boury, Thierry Barisien

J Am Chem Soc· May 2009

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Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations.
Mouna Ben Yahia, Frédéric Lemoigno, Thomas Beuvier, Jean-Sébastien Filhol, Mireille Richard-Plouet

J Chem Phys· May 2009

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Elucidation of the electrochemical activation of water over Pd by first principles.
Jean-Sébastien Filhol, Matthew Neurock

Angew Chem Int Ed Engl· January 2006

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