thank the French National Research Agency (ANR project: HOPFAME ANR-13-BS07-0002-01) and the Foundation de l'Orangerie for funding. The calculations have been performed using the HPC resources from GENCI (CINES, access to beamline I15 (EE9691) that contributed to the results presented here ,
V. gratefully acknowledge the FWO for funding (aspirant grant) Notes and references 1 H, Science, pp.341-974, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-01220958
Destruction of chemical warfare agents using metal???organic frameworks, Nature Materials, vol.14, issue.5, pp.512-516, 2015. ,
DOI : 10.1021/ic901504q
Amorphous Metal???Organic Frameworks, Accounts of Chemical Research, vol.47, issue.5, pp.1555-1562, 2014. ,
DOI : 10.1021/ar5000314
Trapping Guests within a Nanoporous Metal???Organic Framework through Pressure-Induced Amorphization, Journal of the American Chemical Society, vol.133, issue.46, pp.18583-18585, 2011. ,
DOI : 10.1021/ja2085096
Responsive Metal???Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, in the Spotlight, with Friends, Chemistry of Materials, vol.27, issue.6, pp.1905-1916, 2015. ,
DOI : 10.1021/acs.chemmater.5b00046
Reversible Solid-to-Liquid Phase Transition of Coordination Polymer Crystals, Journal of the American Chemical Society, vol.137, issue.2, pp.864-870, 2015. ,
DOI : 10.1021/ja511019u
Topologically Ordered Amorphous Silica Obtained from the Collapsed Siliceous Zeolite, Silicalite-1-F: A Step toward ???Perfect??? Glasses, Journal of the American Chemical Society, vol.131, issue.34, pp.12333-12338, 2009. ,
DOI : 10.1021/ja904054v
URL : https://hal.archives-ouvertes.fr/hal-00434413
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids, Journal of the American Chemical Society, vol.135, issue.47, pp.17818-17830, 2013. ,
DOI : 10.1021/ja407374k
Structure and Properties of an Amorphous Metal-Organic Framework, Physical Review Letters, vol.104, issue.11, p.115503, 2010. ,
DOI : 10.1103/PhysRevLett.104.115503
Mechanochemistry, Chemical Society Reviews, vol.112, issue.18, pp.7494-7496, 2013. ,
DOI : 10.1039/c3cs90058d
Mechanical properties of zeolitic metal???organic frameworks: mechanically flexible topologies and stabilization against structural collapse, CrystEngComm, vol.15, issue.2, pp.286-289, 2015. ,
DOI : 10.1039/C4CE01564A
Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening, The Journal of Physical Chemistry Letters, vol.4, issue.11, pp.1861-1865, 2013. ,
DOI : 10.1021/jz400880p
Exceptional Mechanical Stability of Highly Porous Zirconium Metal???Organic Framework UiO-66 and Its Important Implications, The Journal of Physical Chemistry Letters, vol.4, issue.6, pp.925-930, 2013. ,
DOI : 10.1021/jz4002345
A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability, Journal of the American Chemical Society, vol.130, issue.42, pp.13850-13851, 2008. ,
DOI : 10.1021/ja8057953
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory, Chemistry of Materials, vol.23, issue.7, pp.1700-1718, 2011. ,
DOI : 10.1021/cm1022882
Unusual and Highly Tunable Missing-Linker Defects in Zirconium Metal???Organic Framework UiO-66 and Their Important Effects on Gas Adsorption, Journal of the American Chemical Society, vol.135, issue.28, pp.10525-10532, 2013. ,
DOI : 10.1021/ja404514r
A Series of Isoreticular, Highly Stable, Porous Zirconium Oxide Based Metal-Organic Frameworks, Angewandte Chemie International Edition, vol.30, issue.37, pp.9267-9271, 2012. ,
DOI : 10.1002/anie.201204806
URL : https://hal.archives-ouvertes.fr/hal-00726136
Defect-Engineered Metal-Organic Frameworks, Angewandte Chemie International Edition, vol.136, issue.25, pp.7234-7254, 2015. ,
DOI : 10.1002/anie.201411540
Tuned to Perfection: Ironing Out the Defects in Metal???Organic Framework UiO-66, Chemistry of Materials, vol.26, issue.14, pp.4068-4071, 2014. ,
DOI : 10.1021/cm501859p
Water adsorption in UiO-66: the importance of defects, Chemical Communications, vol.29, issue.77, pp.11329-11331, 2014. ,
DOI : 10.1039/C4CC04945D
adsorption, Chem. Commun., vol.4, issue.56, pp.11286-11289, 2015. ,
DOI : 10.1039/C5CC02539G
Microwave-assisted solvothermal synthesis of zirconium oxide based metal???organic frameworks, Chemical Communications, vol.14, issue.35, pp.3706-3708, 2013. ,
DOI : 10.1039/c3cc40368h
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, vol.6, issue.1, pp.15-50, 1996. ,
DOI : 10.1016/0927-0256(96)00008-0
Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, pp.3865-3868, 1996. ,
DOI : 10.1103/PhysRevLett.77.3865
Semiempirical GGA-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry, vol.10, issue.15, pp.1787-1799, 2006. ,
DOI : 10.1002/jcc.20495
A density functional for sparse matter, Journal of Physics: Condensed Matter, vol.21, issue.8, p.84203, 2009. ,
DOI : 10.1088/0953-8984/21/8/084203
Projector augmented-wave method, Physical Review B, vol.50, issue.24, pp.17953-17979, 1994. ,
DOI : 10.1103/PhysRevB.50.17953
From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B, vol.59, issue.3, pp.1758-1775, 1999. ,
DOI : 10.1103/PhysRevB.59.1758
Special points for Brillouin-zone integrations, Physical Review B, vol.13, issue.12, pp.5188-5192, 1976. ,
DOI : 10.1103/PhysRevB.13.5188
Efficacious Form for Model Pseudopotentials, Physical Review Letters, vol.48, issue.20, pp.1425-1428, 1982. ,
DOI : 10.1103/PhysRevLett.48.1425
A refinement of the benzoic acid structure at room temperature, Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, vol.36, issue.7, pp.1711-1712, 1980. ,
DOI : 10.1107/S0567740880007030
Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations, Chemistry of Materials, vol.24, issue.11, pp.2168-2177, 2012. ,
DOI : 10.1021/cm300863c
URL : https://hal.archives-ouvertes.fr/hal-00709359
Chemical and Structural Stability of Zirconium-based Metal-Organic Frameworks with Large Three-Dimensional Pores by Linker Engineering, Angewandte Chemie International Edition, vol.5, issue.1, pp.221-226, 2015. ,
DOI : 10.1002/anie.201406501
Spies Within Metal-Organic Frameworks: Investigating Metal Centers Using Solid-State NMR, The Journal of Physical Chemistry C, vol.118, issue.41, pp.23728-23744, 2014. ,
DOI : 10.1021/jp5063868
Mg Solid-State NMR Spectroscopy, and First-Principles Calculations, The Journal of Physical Chemistry C, vol.119, issue.14, pp.7831-7841, 2015. ,
DOI : 10.1021/acs.jpcc.5b01381
O Solid-State NMR, The Journal of Physical Chemistry C, vol.117, issue.33, pp.16953-16960, 2013. ,
DOI : 10.1021/jp403512m
Superstructure of a Substituted Zeolitic Imidazolate Metal-Organic Framework Determined by Combining Proton Solid-State NMR Spectroscopy and DFT Calculations, Angewandte Chemie International Edition, vol.63, issue.20, pp.5971-5976, 2015. ,
DOI : 10.1002/anie.201500518
URL : https://hal.archives-ouvertes.fr/hal-01158452
Detailed Structure Analysis of Atomic Positions and Defects in Zirconium Metal???Organic Frameworks, Crystal Growth & Design, vol.14, issue.11, pp.5370-5372, 2014. ,
DOI : 10.1021/cg501386j
Pair distribution function-derived mechanism of a single-crystal to disordered to single-crystal transformation in a hemilabile metal???organic framework, Chemical Science, vol.32, issue.8, pp.2559-2564, 2012. ,
DOI : 10.1039/c2sc20261a
A comparison of various commonly used correlation functions for describing total scattering, Journal of Applied Crystallography, vol.34, issue.2, pp.172-177, 2001. ,
DOI : 10.1107/S0021889800019993
Mechanochemistry of zeolites: Part 1. Amorphization of zeolites A and X and synthetic mordenite by ball milling, Zeolites, vol.13, issue.4, pp.261-268, 1993. ,
DOI : 10.1016/0144-2449(93)90004-M