List of works - François-Xavier Coudert

A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks

scientific article

A pressure-amplifying framework material with negative gas adsorption transitions

scientific article published on 6 April 2016

A systematic typology for negative Poisson's ratio materials and the prediction of complete auxeticity in pure silica zeolite JST.

scientific article published on 22 June 2015

Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

scientific article published on 29 March 2019

Ab Initio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses

scientific article published on 13 February 2020

Adsorption deformation of microporous composites

scientific article published on 24 November 2015

Adsorption induced transitions in soft porous crystals: an osmotic potential approach to multistability and intermediate structures

scientific article published on 01 May 2013

Air separation with graphene mediated by nanowindow-rim concerted motion.

scientific article published on 4 May 2018

Anisotropic elastic properties of flexible metal-organic frameworks: how soft are soft porous crystals?

scientific article published on 07 November 2012

Breathing transitions in MIL-53(Al) metal-organic framework upon xenon adsorption

scientific article published on 01 January 2009

Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion

scientific article published on 29 February 2016

Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga).

scientific article published on August 2014

Charting a course for chemistry

scientific article published on 01 April 2019

Comment on "Volume shrinkage of a metal-organic framework host induced by the dispersive attraction of guest gas molecules"

scientific article published on 01 March 2014

Conformational chiral polymorphism in cis-bis-triphenylphosphine complexes of transition metals

Controlled partial interpenetration in metal-organic frameworks

scientific article published on 25 January 2016

Correcting the Scientific Record: Retraction Practices in Chemistry and Materials Science

Correlated defect nanoregions in a metal-organic framework

scientific article published on 20 June 2014

CrystalNets.jl: Identification of Crystal Topologies

scientific article published on 17 June 2022

Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal-organic framework ⬇️

scientific article published on 01 May 2015

Defective Nature of CdSe Quantum Dots Embedded in Inorganic Matrices

scientific article published in 2022

Defects and disorder in metal organic frameworks.

scientific article published on 2 February 2016

Defects in metal-organic frameworks: a compromise between adsorption and stability?

scientific article published on 6 January 2016

Dipole moment, hydrogen bonding and IR spectrum of confined water

scientific article published on 01 December 2006

Double structural transition in hybrid material MIL-53 upon hydrocarbon adsorption: the thermodynamics behind the scenes

scientific article published on 01 March 2009

ELATE: an open-source online application for analysis and visualization of elastic tensors. ⬇️

scientific article

Emissive Azobenzenes Delivered on a Silver Coordination Polymer

scientific article published on 16 November 2018

Encoding complexity within supramolecular analogues of frustrated magnets ⬇️

scientific article published on 22 February 2016

Experimental Evidence of Negative Linear Compressibility in the MIL-53 Metal-Organic Framework Family

scientific article

Flexibility and disorder in metal-organic frameworks

scientific article published on 01 March 2016

Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices

scientific article published on 20 October 2017

High-throughput computational screening of nanoporous materials in targeted applications

scientific article published in 2022

How can a hydrophobic MOF be water-unstable? Insight into the hydration mechanism of IRMOFs

scientific article published on 20 July 2012

Hydrothermal Breakdown of Flexible Metal-Organic Frameworks: A Study by First-Principles Molecular Dynamics

scientific article published on 20 October 2015

Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics. ⬇️

scientific article

Insulator-to-Proton-Conductor Transition in a Dense Metal–Organic Framework

article

Interplay between defects, disorder and flexibility in metal-organic frameworks

scientific article published in December 2016

Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening

scientific article published on 20 May 2013

Investigation of structure and dynamics of the hydrated metal-organic framework MIL-53(Cr) using first-principles molecular dynamics.

scientific article published in November 2013

Kinetic Accessibility of Porous Material Adsorption Sites Studied through the Lattice Boltzmann Method

scientific article published on 25 January 2017

Liquid metal-organic frameworks.

scientific article published on 9 October 2017

MOF Decomposition and Introduction of Repairable Defects Using a Photodegradable Strut

scientific article published on 17 May 2019

Macroscopic Simulation of Deformation in Soft Microporous Composites

scientific article published on 21 March 2017

Materials Databases: The Need for Open, Interoperable Databases with Standardized Data and Rich Metadata

scientific article published in 2019

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

scientific article published in 2021

Mechanism and kinetics of hydrated electron diffusion

scientific article published on 01 August 2008

Metal-organic framework crystal-glass composites

scientific article published on 12 June 2019

Metal-organic frameworks with wine-rack motif: what determines their flexibility and elastic properties?

scientific article published in May 2013

Metal-organic frameworks: the pressure is on

scientific article published on 10 November 2015

Microscopic Mechanism of Chiral Induction in a Metal–Organic Framework

article

Mixed-metal metal-organic frameworks

scientific article published on 01 May 2019

Modelling of framework materials at multiple scales: current practices and open questions

scientific article published on 01 July 2019

Modelling photophysical properties of metal-organic frameworks: a density functional theory based approach

scientific article published in September 2016

Molecular Mechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8: Continuous Deformation upon Adsorption

scientific article

Molecular dynamics simulations of electron-alkali cation pairs in bulk water

scientific article published on 01 January 2006

Negative Hydration Expansion in ZrW_{2}O_{8}: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion

scientific article published on 01 June 2018

Non-Interpenetrated Metal-Organic Frameworks Based on Copper(II) Paddlewheel and Oligoparaxylene-Isophthalate Linkers: Synthesis, Structure, and Gas Adsorption

scientific article published on 01 March 2016

Polycatenated 2D Hydrogen-Bonded Binary Supramolecular Organic Frameworks (SOFs) with Enhanced Gas Adsorption and Selectivity.

scientific article

Predicting mixture coadsorption in soft porous crystals: experimental and theoretical Study of CO2/CH4 in MIL-53(Al)

scientific article published on 14 December 2011

Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning

scholarly article by Jack D. Evans & François-Xavier Coudert published 25 August 2017 in Chemistry of Materials

Prediction of breathing and gate-opening transitions upon binary mixture adsorption in metal-organic frameworks

scientific article published on 01 August 2009

Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations.

scientific article published in June 2014

Pressure promoted low-temperature melting of metal-organic frameworks

scientific article published on 18 March 2019

Recent advances in the computational chemistry of soft porous crystals.

scientific article published in June 2017

Remarkable pressure responses of metal-organic frameworks: proton transfer and linker coiling in zinc alkyl gates

scientific article published on 30 July 2014

Reorientational dynamics of water confined in zeolites

scientific article published on 21 January 2014

Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature Space

scientific article published on 31 May 2019

Rotational Dynamics of Linkers in Metal⁻Organic Frameworks

scientific article published on 02 March 2019

Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response

scientific article published on 13 October 2015

Stress-Based Model for the Breathing of Metal-Organic Frameworks

article

Strontium's scarlet sparkles

scientific article published on 01 November 2015

Structural transitions in MIL-53 (Cr): view from outside and inside.

scientific article published on 18 March 2011

Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent.

scientific article published on 5 April 2018

Structure and Dynamics of Water Confined in Imogolite Nanotubes

scientific article published on 31 May 2018

Structure and chemistry of graphene oxide in liquid water from first principles

scientific article published on 26 March 2020

Systematic exploration of the mechanical properties of 13 621 inorganic compounds

scientific article published on 31 July 2019

Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility

scientific article published on 20 August 2013

Temperature effect on the absorption spectrum of the hydrated electron paired with a lithium cation in deuterated water

scientific article published on 13 April 2007

The osmotic framework adsorbed solution theory: predicting mixture coadsorption in flexible nanoporous materials

scientific article published on 26 July 2010

The role of temperature and adsorbate on negative gas adsorption transitions of the mesoporous metal-organic framework DUT-49

scientific article published on 29 October 2020

Thermodynamic analysis of the breathing of amino-functionalized MIL-53(Al) upon CO2 adsorption

scholarly article

Thermodynamic methods and models to study flexible metal-organic frameworks

scientific article published on 04 January 2011

Thermodynamics of guest-induced structural transitions in hybrid organic-inorganic frameworks

scientific article published on 27 September 2008

Towards General Network Architecture Design Criteria for Negative Gas Adsorption Transitions in Ultraporous Frameworks

Towards general network architecture design criteria for negative gas adsorption transitions in ultraporous frameworks

scientific article published on 12 August 2019

Transport and adsorption under liquid flow: the role of pore geometry.

scientific article published on 11 January 2017

Understanding adsorption-induced structural transitions in metal-organic frameworks: from the unit cell to the crystal

scientific article published on 01 November 2012

Unexpected coupling between flow and adsorption in porous media

scientific article published in 2015

Water Adsorption in Soft and Heterogeneous Nanopores

scientific article published on 29 June 2020

Water adsorption in hydrophobic MOF channels

scientific article published on 07 June 2010

Water evaporation in silica colloidal deposits

scientific article published on 23 July 2013

Water nanodroplets confined in zeolite pores

scientific article published in January 2009

What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption

scientific article published on 21 January 2014

List of works by François-Xavier Coudert

A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks

A pressure-amplifying framework material with negative gas adsorption transitions

A systematic typology for negative Poisson's ratio materials and the prediction of complete auxeticity in pure silica zeolite JST.

Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Ab Initio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses

Adsorption deformation of microporous composites

Adsorption induced transitions in soft porous crystals: an osmotic potential approach to multistability and intermediate structures

Air separation with graphene mediated by nanowindow-rim concerted motion.

Anisotropic elastic properties of flexible metal-organic frameworks: how soft are soft porous crystals?

Breathing transitions in MIL-53(Al) metal-organic framework upon xenon adsorption

Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion

Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga).

Charting a course for chemistry

Comment on "Volume shrinkage of a metal-organic framework host induced by the dispersive attraction of guest gas molecules"

Conformational chiral polymorphism in cis-bis-triphenylphosphine complexes of transition metals

Controlled partial interpenetration in metal-organic frameworks

Correcting the Scientific Record: Retraction Practices in Chemistry and Materials Science

Correlated defect nanoregions in a metal-organic framework

CrystalNets.jl: Identification of Crystal Topologies

Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal-organic framework ⬇️

Defective Nature of CdSe Quantum Dots Embedded in Inorganic Matrices

Defects and disorder in metal organic frameworks.

Defects in metal-organic frameworks: a compromise between adsorption and stability?

Dipole moment, hydrogen bonding and IR spectrum of confined water

Double structural transition in hybrid material MIL-53 upon hydrocarbon adsorption: the thermodynamics behind the scenes

ELATE: an open-source online application for analysis and visualization of elastic tensors. ⬇️

Emissive Azobenzenes Delivered on a Silver Coordination Polymer

Encoding complexity within supramolecular analogues of frustrated magnets ⬇️

Experimental Evidence of Negative Linear Compressibility in the MIL-53 Metal-Organic Framework Family

Flexibility and disorder in metal-organic frameworks

Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices

High-throughput computational screening of nanoporous materials in targeted applications

How can a hydrophobic MOF be water-unstable? Insight into the hydration mechanism of IRMOFs

Hydrothermal Breakdown of Flexible Metal-Organic Frameworks: A Study by First-Principles Molecular Dynamics

Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics. ⬇️

Insulator-to-Proton-Conductor Transition in a Dense Metal–Organic Framework

Interplay between defects, disorder and flexibility in metal-organic frameworks

Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening

Investigation of structure and dynamics of the hydrated metal-organic framework MIL-53(Cr) using first-principles molecular dynamics.

Kinetic Accessibility of Porous Material Adsorption Sites Studied through the Lattice Boltzmann Method

Liquid metal-organic frameworks.

MOF Decomposition and Introduction of Repairable Defects Using a Photodegradable Strut

Macroscopic Simulation of Deformation in Soft Microporous Composites

Materials Databases: The Need for Open, Interoperable Databases with Standardized Data and Rich Metadata

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

Mechanism and kinetics of hydrated electron diffusion

Metal-organic framework crystal-glass composites

Metal-organic frameworks with wine-rack motif: what determines their flexibility and elastic properties?

Metal-organic frameworks: the pressure is on

Microscopic Mechanism of Chiral Induction in a Metal–Organic Framework

Mixed-metal metal-organic frameworks

Modelling of framework materials at multiple scales: current practices and open questions

Modelling photophysical properties of metal-organic frameworks: a density functional theory based approach

Molecular Mechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8: Continuous Deformation upon Adsorption

Molecular dynamics simulations of electron-alkali cation pairs in bulk water

Negative Hydration Expansion in ZrW_{2}O_{8}: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion

Non-Interpenetrated Metal-Organic Frameworks Based on Copper(II) Paddlewheel and Oligoparaxylene-Isophthalate Linkers: Synthesis, Structure, and Gas Adsorption

Polycatenated 2D Hydrogen-Bonded Binary Supramolecular Organic Frameworks (SOFs) with Enhanced Gas Adsorption and Selectivity.

Predicting mixture coadsorption in soft porous crystals: experimental and theoretical Study of CO2/CH4 in MIL-53(Al)

Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning

Prediction of breathing and gate-opening transitions upon binary mixture adsorption in metal-organic frameworks

Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations.

Pressure promoted low-temperature melting of metal-organic frameworks

Recent advances in the computational chemistry of soft porous crystals.

Remarkable pressure responses of metal-organic frameworks: proton transfer and linker coiling in zinc alkyl gates

Reorientational dynamics of water confined in zeolites

Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature Space

Rotational Dynamics of Linkers in Metal⁻Organic Frameworks

Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response

Stress-Based Model for the Breathing of Metal-Organic Frameworks

Strontium's scarlet sparkles

Structural transitions in MIL-53 (Cr): view from outside and inside.

Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent.

Structure and Dynamics of Water Confined in Imogolite Nanotubes

Structure and chemistry of graphene oxide in liquid water from first principles

Systematic exploration of the mechanical properties of 13 621 inorganic compounds

Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility

Temperature effect on the absorption spectrum of the hydrated electron paired with a lithium cation in deuterated water

The osmotic framework adsorbed solution theory: predicting mixture coadsorption in flexible nanoporous materials