5k citations · 9.6k across the 26 of their papers we have counts for
26 papers
Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework Polymorphs
Emilio Méndez, Léna Triestram, Dune André +2
Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like t…
Atomistic Models of Amorphous Metal-Organic Frameworks
Nicolas Castel, François-Xavier Coudert
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization…
High-throughput computational screening of nanoporous materials in targeted applications
Emmanuel Ren, Philippe Guilbaud, François-Xavier Coudert
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis…
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…
Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations
Aurélie U. Ortiz, Anne Boutin, François-Xavier Coudert
Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal-Organic Frameworks (MOFs), CAU-13 and NOTT-300. Both materials have…
Interplay between Defects, Disorder and Flexibility in Metal-Organic Frameworks
Thomas D. Bennett, Anthony K. Cheetham, Alain H. Fuchs +1
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines.…
On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior
Guillaume Fraux, Anne Boutin, Alain H. Fuchs +1
Highly flexible nanoporous materials, exhibiting for instance gate opening or breathing behavior, are often presented as candidates for separation processes due to their supposed h…
Recent advances in the computational chemistry of soft porous crystals
Guillaume Fraux, François-Xavier Coudert
Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of…
Negative Hydration Expansion in ZrW2O8: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion
Mia Baise, Phillip M. Maffettone, Fabien Trousselet +3
We use a combination of X-ray diffraction, total scattering and quantum mechanical calculations to determine the mechanism responsible for hydration-driven contraction in ZrWO$…
Liquid Metal-Organic Frameworks
Romain Gaillac, Pluton Pullumbi, Kevin A. Beyer +4
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and med…
ELATE: An open-source online application for analysis and visualization of elastic tensors
Romain Gaillac, Pluton Pullumbi, François-Xavier Coudert
We report on the implementation of a tool for the analysis of second-order elastic stiffness tensors, provided with both an open-source Python module and a standalone online applic…
Encoding Complexity within Supramolecular Analogues of Frustrated Magnets
Andrew B. Cairns, Matthew J. Cliffe, Joseph A. M. Paddison +4
At the heart of systems chemistry lies the idea that supramolecular interactions can give rise to complex and unexpected collective states that emerge on a fundamentally different…
Insight into the LiCO-KCO eutectic mixture from classical molecular dynamics: thermodynamics, structure and dynamics
Dario Corradini, François-Xavier Coudert, Rodolphe Vuilleumier
In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the LiCO-KCO (62:38 mol%) eutectic mixture. We present a…
Computational characterization and prediction of metal-organic framework properties
François-Xavier Coudert, Alain H. Fuchs
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the st…
Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal-organic framework
Matthew J. Cliffe, Joshua A. Hill, Claire A. Murray +2
Thermally-densified hafnium terephthalate UiO-66(Hf) is shown to exhibit the strongest isotropic negative thermal expansion (NTE) effect yet reported for a metal-organic framework…
Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
Félix Mouhat, François-Xavier Coudert
While the Born elastic stability criteria are well-known for cubic crystals, there is some confusion in the literature about the form it should take for lower symmetry crystal clas…
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
Lila Bouëssel du Bourg, Aurélie U. Ortiz, Anne Boutin +1
Theoretical studies on the experimental feasibility of hypothetical Zeolitic Imidazolate Frameworks (ZIF) have focused so far on relative energy of various polymorphs, by energy mi…
Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
Volker Haigis, Yacine Belkhodja, François-Xavier Coudert +2
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework re…
Mechanism and kinetics of hydrated electron diffusion
Kafui A. Tay, François-Xavier Coudert, Anne Boutin
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior w…