454 citations · 1.1k across the 7 of their papers we have counts for
12 papers
Structure and Chemistry of Graphene Oxide in Liquid Water from First Principles
Félix Mouhat, François-Xavier Coudert, Marie-Laure Bocquet
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale i…
Emissive Azobenzenes Delivered on a Silver Coordination Polymer
Jingjing Yan, Liam Wilbraham, Prem N. Basa +5
Azobenzene has become a ubiquitous component of functional molecules and polymeric materials because of the light-induced trans-cis isomerization of the diazene group. In contrast,…
Materials databases: the need for open, interoperable databases with standardized data and rich metadata
François-Xavier Coudert
Driven by the recent rapid increase in the number of materials databases published (open and commercial), I discuss here some perspectives on the growing need for standardized, int…
Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic-Inorganic Frameworks
François-Xavier Coudert, Marie Jeffroy, Alain H. Fuchs +2
We provide a general thermodynamic framework for the understanding of guest-induced structural transitions in hybrid organic-inorganic materials. The method is based on the analysi…
Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent
Elsa Perrin, Martin Schoen, François-Xavier Coudert +1
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mecha…
What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption
Aurélie U. Ortiz, Alexy P. Freitas, Anne Boutin +2
We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect t…