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1

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

Gaillac, Romain, Pullumbi, Pluton, Coudert, François-Xavier

Journal:

Journal of Physics Condensed Matter

Année:

2016

Langue:

english

Fichier:

PDF, 703 KB

english, 2016

2

Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?

Ortiz, Aurélie U., Boutin, Anne, Fuchs, Alain H., Coudert, François-Xavier

Journal:

Physical Review Letters

Année:

2012

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2012

3

Synthesis of Cucurbit[6]uril Derivatives and Insights into Their Solubility in Water

Lewin, Véronique, Rivollier, Julie, Coudert, Sylvie, Buisson, David-Alexandre, Baumann, Delphine, Rousseau, Bernard, Legrand, François-Xavier, Kouřilová, Hana, Berthault, Patrick, Dognon, Jean-Pierre,

Journal:

European Journal of Organic Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 599 KB

english, 2013

4

A thermodynamic description of the adsorption-induced structural transitions in flexible MIL-53 metal-organic framework

Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H.

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 548 KB

english, 2014

5

Computational characterization and prediction of metal–organic framework properties

Coudert, François-Xavier, Fuchs, Alain H.

Journal:

Coordination Chemistry Reviews

Année:

2015

Langue:

english

Fichier:

PDF, 12.47 MB

english, 2015

6

Computational Chemistry Methods for Nanoporous Materials

Evans, Jack D, Fraux, Guillaume, Gaillac, Romain, Kohen, Daniela, Trousselet, Fabien, Vanson, Jean-Mathieu, Coudert, François-Xavier

Journal:

Chemistry of Materials

Année:

2016

Langue:

english

Fichier:

PDF, 3.76 MB

english, 2016

7

Liquid metal–organic frameworks

Gaillac, Romain, Pullumbi, Pluton, Beyer, Kevin A., Chapman, Karena W., Keen, David A., Bennett, Thomas D., Coudert, François-Xavier

Journal:

Nature Materials

Année:

2017

Langue:

english

Fichier:

PDF, 2.02 MB

english, 2017

8

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

Lü, Jian, Krap, Cristina Perez, Trousselet, Fabien, Yan, Yong, Alsmail, Nada, Karadeniz, Bahar, Jacques, Nicholas, Lewis, William, Blake, Alexander J., Coudert, François-Xavier, Cao, Rong, Schröder, M

Journal:

Crystal Growth & Design

Année:

2018

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2018

9

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

Tshabang, Never, Makgatle, Gaone P, Bourne, Susan A, Kann, Nina, Evans, Jack D., Coudert, François-Xavier, Öhrström, Lars R.

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 1.77 MB

english, 2018

10

Impacts of the Imidazolate Linker Substitution (CH 3 , Cl or Br) on the Structural and Adsorptive Properties of ZIF-8

Chaplais, Gérald, Fraux, Guillaume, Paillaud, Jean-Louis, Marichal, Claire, Nouali, Habiba, Fuchs, Alain H., Coudert, François-Xavier, Patarin, Joël

Journal:

The Journal of Physical Chemistry C

Année:

2018

Langue:

english

Fichier:

PDF, 953 KB

english, 2018

11

Breathing Transitions in MIL-53(Al) Metal–Organic Framework Upon Xenon Adsorption

Anne Boutin, Marie-Anne Springuel-Huet, Andrei Nossov, Antoine Gédéon, Thierry Loiseau, Christophe Volkringer, Gérard Férey, François-Xavier Coudert, Alain H. Fuchs

Journal:

Angewandte Chemie

Année:

2009

Langue:

english

Fichier:

PDF, 320 KB

english, 2009

12

Breathing Transitions in MIL-53(Al) Metal–Organic Framework Upon Xenon Adsorption

Anne Boutin, Marie-Anne Springuel-Huet, Andrei Nossov, Antoine Gédéon, Thierry Loiseau, Christophe Volkringer, Gérard Férey, François-Xavier Coudert, Alain H. Fuchs

Journal:

Angewandte Chemie International Edition

Année:

2009

Langue:

english

Fichier:

PDF, 320 KB

english, 2009

13

Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water

François-Xavier Coudert, Rodolphe Vuilleumier, Anne Boutin

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 82 KB

english, 2006

14

Thermodynamic Methods and Models to Study Flexible Metal–Organic Frameworks

Dr. François-Xavier Coudert, Dr. Anne Boutin, Dr. Marie Jeffroy, Dr. Caroline Mellot-Draznieks, Prof. Dr. Alain H. Fuchs

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 842 KB

english, 2011

15

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

Anne Boutin, Sarah Couck, François-Xavier Coudert, Pablo Serra-Crespo, Jorge Gascon, Freek Kapteijn, Alain H. Fuchs, Joeri F.M. Denayer

Journal:

Microporous and Mesoporous Materials

Année:

2011

Langue:

english

Fichier:

PDF, 439 KB

english, 2011

16

Molecular dynamics simulations of the temperature and density dependence of the absorption spectra of hydrated electron and solvated silver atom in water

Anne Boutin, Riccardo Spezia, François-Xavier Coudert, Mehran Mostafavi

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 133 KB

english, 2005

17

Confinement effect on the hydrated electron behaviour

François-Xavier Coudert, Anne Boutin

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 210 KB

english, 2006

18

How Can a Hydrophobic MOF be Water-Unstable? Insight into the Hydration Mechanism of IRMOFs

Marta De Toni, Romain Jonchiere, Dr. Pluton Pullumbi, Dr. François-Xavier Coudert, Prof. Dr. Alain H. Fuchs

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 855 KB

english, 2012

19

Molecular Simulation of a Zn–Triazamacrocyle Metal–Organic Frameworks Family with Extraframework Anions

De Toni, Marta, Coudert, François-Xavier, Paranthaman, Selvarengan, Pullumbi, Pluton, Boutin, Anne, Fuchs, Alain H.

Journal:

The Journal of Physical Chemistry C

Année:

2012

Langue:

english

Fichier:

PDF, 512 KB

english, 2012

20

Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal–Organic Framework

Boutin, Anne, Bousquet, David, Ortiz, Aurélie U., Coudert, François-Xavier, Fuchs, Alain H., Ballandras, Anthony, Weber, Guy, Bezverkhyy, Igor, Bellat, Jean-Pierre, Ortiz, Guillaume, Chaplais, Gérald,

Journal:

The Journal of Physical Chemistry C

Année:

2013

Langue:

english

Fichier:

PDF, 866 KB

english, 2013

21

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

Coudert, François-Xavier

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.68 MB

english, 2010

22

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

Ortiz, Aurélie U., Boutin, Anne, Fuchs, Alain H., Coudert, François-Xavier

Journal:

The Journal of Physical Chemistry Letters

Année:

2013

Langue:

english

Fichier:

PDF, 976 KB

english, 2013

23

Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

Lewis, Dewi W., Ruiz-Salvador, A. Rabdel, Gómez, Ariel, Rodriguez-Albelo, L. Marleny, Coudert, François-Xavier, Slater, Ben, Cheetham, Anthony K., Mellot-Draznieks, Caroline

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 1019 KB

english, 2009

24

Water evaporation in silica colloidal deposits

Peixinho, Jorge, Lefèvre, Grégory, Coudert, François-Xavier, Hurisse, Olivier

Journal:

Journal of Colloid and Interface Science

Année:

2013

Langue:

english

Fichier:

PDF, 885 KB

english, 2013

25

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

Coudert, François-Xavier

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.31 MB

english, 2013

26

[American Society of Civil Engineers Ninth International Conference on Creep, Shrinkage, and Durability Mechanics (CONCREEP-9) - Cambridge, Massachusetts, United States (September 22-25, 2013)] Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete - Hydrothermal and Mechanical Stability of Metal-Organic Frameworks

Coudert, François-Xavier, Ortiz, Aurélie, Toni, Marta De, Boutin, Anne, Fuchs, Alain H.

Année:

2013

Langue:

english

Fichier:

PDF, 3.52 MB

english, 2013

27

Adsorption Deformation and Structural Transitions in Metal–Organic Frameworks: From the Unit Cell to the Crystal

Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H., Neimark, Alexander V.

Journal:

The Journal of Physical Chemistry Letters

Année:

2013

Langue:

english

Fichier:

PDF, 3.92 MB

english, 2013

28

Experimental evidence of negative linear compressibility in the MIL-53 metal–organic framework family

Serra-Crespo, Pablo, Dikhtiarenko, Alla, Stavitski, Eli, Juan-Alcañiz, Jana, Kapteijn, Freek, Coudert, François-Xavier, Gascon, Jorge

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 2.45 MB

english, 2015

29

Reorientational Dynamics of Water Confined in Zeolites

Fogarty, Aoife C., Coudert, François-Xavier, Boutin, Anne, Laage, Damien

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 803 KB

english, 2014

30

Correlated defect nanoregions in a metal–organic framework

Cliffe, Matthew J., Wan, Wei, Zou, Xiaodong, Chater, Philip A., Kleppe, Annette K., Tucker, Matthew G., Wilhelm, Heribert, Funnell, Nicholas P., Coudert, François-Xavier, Goodwin, Andrew L

Journal:

Nature Communications

Année:

2014

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2014

31

Water Adsorption in Flexible Gallium-Based MIL-53 Metal–Organic Framework

Coudert, François-Xavier, Ortiz, Aurélie U., Haigis, Volker, Bousquet, David, Fuchs, Alain H., Ballandras, Anthony, Weber, Guy, Bezverkhyy, Igor, Geoffroy, Nicolas, Bellat, Jean-Pierre, Ortiz, Guillau

Journal:

The Journal of Physical Chemistry C

Année:

2014

Langue:

english

Fichier:

PDF, 1.18 MB

english, 2014

32

Remarkable Pressure Responses of Metal–Organic Frameworks: Proton Transfer and Linker Coiling in Zinc Alkyl Gates

Ortiz, Aurélie U., Boutin, Anne, Gagnon, Kevin J., Clearfield, Abraham, Coudert, François-Xavier

Journal:

Journal of the American Chemical Society

Année:

2014

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2014

33

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

Ortiz, Aurélie U., Boutin, Anne, Coudert, François-Xavier

Journal:

Chemical Communications

Année:

2014

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2014

34

Molecular Dynamics Simulations of Electron−Alkali Cation Pairs in Bulk Water

Coudert, François-Xavier, Archirel, Pierre, Boutin, Anne

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 167 KB

english, 2006

35

Distribution of Sodium Cations in Faujasite-Type Zeolite: A Canonical Parallel Tempering Simulation Study

Beauvais, Christèle, Guerrault, Xavier, Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H.

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 97 KB

english, 2004

36

Temperature Effect on the Absorption Spectrum of the Hydrated Electron Paired with a Lithium Cation in Deuterated Water

Lin, Mingzhang, Kumagai, Yuta, Lampre, Isabelle, Coudert, François-Xavier, Muroya, Yusa, Boutin, Anne, Mostafavi, Mehran, Katsumura, Yosuke

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 144 KB

english, 2007

37

Predicting Mixture Coadsorption in Soft Porous Crystals: Experimental and Theoretical Study of CO 2 /CH 4 in MIL-53(Al)

Ortiz, Aurélie U., Springuel-Huet, Marie-Anne, Coudert, François-Xavier, Fuchs, Alain H., Boutin, Anne

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1.77 MB

english, 2012

38

Water adsorption in hydrophobic MOF channels

Paranthaman, Selvarengan, Coudert, François-Xavier, Fuchs, Alain H.

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.36 MB

english, 2010

39

Comment on “Volume shrinkage of a metal–organic framework host induced by the dispersive attraction of guest gas molecules”

Coudert, François-Xavier, Fuchs, Alain H., Neimark, Alexander V.

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2014

40

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

Haigis, Volker, Coudert, François-Xavier, Vuilleumier, Rodolphe, Boutin, Anne

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.59 MB

english, 2013

41

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

Haigis, Volker, Belkhodja, Yacine, Coudert, François-Xavier, Vuilleumier, Rodolphe, Boutin, Anne

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2014

42

Necessary and sufficient elastic stability conditions in various crystal systems

Mouhat, Félix, Coudert, François-Xavier

Journal:

Physical Review B

Année:

2014

Langue:

english

Fichier:

PDF, 90 KB

english, 2014

43

THEORETICAL STUDY OF NEUTRAL DIPOLAR ATOM IN WATER: STRUCTURE, SPECTROSCOPY AND FORMATION OF AN EXCITONIC STATE

SPEZIA, RICCARDO, COUDERT, FRANÇOIS-XAVIER, BOUTIN, ANNE

Journal:

Modern Physics Letters B

Année:

2004

Langue:

english

Fichier:

PDF, 329 KB

english, 2004

44

Adsorption in complex porous networks with geometrical and chemical heterogeneity

Doan, Quang-Tri, Lefèvre, Grégory, Hurisse, Olivier, Coudert, François-Xavier

Journal:

Molecular Simulation

Année:

2014

Langue:

english

Fichier:

PDF, 516 KB

english, 2014

45

Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs

Bouëssel du Bourg, Lila, Ortiz, Aurélie U., Boutin, Anne, Coudert, François-Xavier

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 2.78 MB

english, 2014

46

Responsive Metal–Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, in the Spotlight, with Friends

Coudert, François-Xavier

Journal:

Chemistry of Materials

Année:

2015

Langue:

english

Fichier:

PDF, 3.50 MB

english, 2015

47

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

Cliffe, Matthew J., Hill, Joshua A., Murray, Claire A., Coudert, François-Xavier, Goodwin, Andrew L.

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 2.05 MB

english, 2015

48

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

Tominaka, Satoshi, Coudert, François-Xavier, Dao, Thang D., Nagao, Tadaaki, Cheetham, Anthony K.

Journal:

Journal of the American Chemical Society

Année:

2015

Langue:

english

Fichier:

PDF, 2.15 MB

english, 2015

49

Novel Porous Polymorphs of Zinc Cyanide with Rich Thermal and Mechanical Behavior

Trousselet, Fabien, Boutin, Anne, Coudert, François-Xavier

Journal:

Chemistry of Materials

Année:

2015

Langue:

english

Fichier:

PDF, 865 KB

english, 2015

50

[American Society of Civil Engineers Fifth Biot Conference on Poromechanics - Vienna, Austria (July 10-12, 2013)] Poromechanics V - Adsorption-Induced Breathing Transitions in Metal-Organic Frameworks

Fuchs, Alain H., Coudert, François-Xavier, Triguero, Carles, Boutin, Anne, Neimark, Alexander V.

Année:

2013

Langue:

english

Fichier:

PDF, 382 KB

english, 2013