What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption
Ortiz, Aurélie U, Freitas, Alexy P, Boutin, Anne, Fuchs, Alain H, Coudert, François-Xavier
Published in Physical chemistry chemical physics : PCCP (01.01.2014)
Published in Physical chemistry chemical physics : PCCP (01.01.2014)
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Journal Article
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
Published in The journal of physical chemistry letters (06.06.2013)
Published in The journal of physical chemistry letters (06.06.2013)
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Journal Article
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, Paillaud, Jean-Louis, Marichal, Claire, Nouali, Habiba, Patarin, Joël
Published in Journal of physical chemistry. C (25.04.2013)
Published in Journal of physical chemistry. C (25.04.2013)
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Journal Article
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
Bouëssel du Bourg, Lila, Ortiz, Aurélie U., Boutin, Anne, Coudert, François-Xavier
Published in APL materials (01.12.2014)
Published in APL materials (01.12.2014)
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Journal Article
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, Guillaume, Chaplais, Gérald, Patarin, Joël, Boutin, Anne
Published in Journal of physical chemistry. C (13.03.2014)
Published in Journal of physical chemistry. C (13.03.2014)
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Journal Article
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
Published in Journal of the American Chemical Society (13.08.2014)
Published in Journal of the American Chemical Society (13.08.2014)
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Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulationsElectronic supplementary information (ESI) available: Full details of the calculations, stiffness matrices and structures calculated in CIF format. See DOI: 10.1039/c4cc00734d
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Journal Article
What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorptionElectronic supplementary information (ESI) available: Force field parameters, water-ZIF-90 radial distribution functions, and structures of ZIF-Cl and SALEM-2. See DOI: 10.1039/c3cp54292k
Ortiz, Aurélie U, Freitas, Alexy P, Boutin, Anne, Fuchs, Alain H, Coudert, François-Xavier
Year of Publication 06.05.2014
Year of Publication 06.05.2014
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Journal Article
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
Lila Bouëssel du Bourg, Ortiz, Aurélie U, Boutin, Anne, Coudert, François-Xavier
Published in arXiv.org (20.06.2016)
Published in arXiv.org (20.06.2016)
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Journal Article
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
Published in arXiv.org (11.12.2014)
Published in arXiv.org (11.12.2014)
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Journal Article