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Computational characterization and prediction of metal–organic framework properties

Coordination chemistry reviews, 2016-01, Vol.307, p.211-236

2016

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

Physical review letters, 2012-11, Vol.109 (19), p.195502-195502, Article 195502

2012

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Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic−Inorganic Frameworks

Journal of the American Chemical Society, 2008-10, Vol.130 (43), p.14294-14302

2008

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Molecular Simulation of the Impact of Defects on Electrolyte Intrusion in Zeolites

Langmuir, 2023-12, Vol.39 (51), p.19056-19063

2023

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Alchemical Osmostat for Monte Carlo Simulation: Sampling Aqueous Electrolyte Solution in Open Systems

The journal of physical chemistry. B, 2023-01, Vol.127 (3), p.766-776

2023

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

Chemical Society reviews, 2017-12, Vol.46 (23), p.7421-7437

2017

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

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (21), p.9940-9949

2014

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Structure, Dynamics, and Thermodynamics of Intruded Electrolytes in ZIF‑8

Journal of physical chemistry. C, 2019-06, Vol.123 (25), p.15589-15598

2019

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Structural Transitions in MIL-53 (Cr): View from Outside and Inside

Langmuir, 2011-04, Vol.27 (8), p.4734-4741

2011

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

Chemphyschem, 2012-10, Vol.13 (15), p.3497-3503

2012

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

The journal of physical chemistry letters, 2013-10, Vol.4 (19), p.3198-3205

2013

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Flexibility and disorder in metal-organic frameworks

Dalton transactions : an international journal of inorganic chemistry, 2016-01, Vol.45 (1), p.458-459

2016

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

Angewandte Chemie (International ed.), 2009-10, Vol.48 (44), p.8314-8317

2009

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Impacts of the Imidazolate Linker Substitution (CH3, Cl, or Br) on the Structural and Adsorptive Properties of ZIF‑8

Journal of physical chemistry. C, 2018-11, Vol.122 (47), p.26945-26955

2018

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The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption

Journal of physical chemistry. C, 2010-12, Vol.114 (50), p.22237-22244

2010

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

The journal of physical chemistry letters, 2010-01, Vol.1 (1), p.445-449

2010

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

The journal of physical chemistry letters, 2013-06, Vol.4 (11), p.1861-1865

2013

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On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior

Adsorption : journal of the International Adsorption Society, 2018, Vol.24 (3), p.233-241

2018

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Predictive Thermodynamic Model for Intrusion of Electrolyte Aqueous Solutions in Nanoporous Materials

Chemistry of materials, 2023-12, Vol.35 (24), p.10606-10618

2023

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

The Journal of chemical physics, 2013-05, Vol.138 (17), p.174703-174703

2013

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Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal−Organic Frameworks

Journal of the American Chemical Society, 2009-08, Vol.131 (32), p.11329-11331

2009

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

The journal of physical chemistry letters, 2015-11, Vol.6 (21), p.4365-4370

2015

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Mechanism of Breathing Transitions in Metal–Organic Frameworks

The journal of physical chemistry letters, 2011-08, Vol.2 (16), p.2033-2037

2011

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

The Journal of chemical physics, 2013-05, Vol.138 (17), p.174706-174706

2013

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

Journal of physical chemistry. C, 2013-04, Vol.117 (16), p.8180-8188

2013

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Computational characterization and prediction of metal–organic framework properties

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

Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic−Inorganic Frameworks

Molecular Simulation of the Impact of Defects on Electrolyte Intrusion in Zeolites

Alchemical Osmostat for Monte Carlo Simulation: Sampling Aqueous Electrolyte Solution in Open Systems

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

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

Structure, Dynamics, and Thermodynamics of Intruded Electrolytes in ZIF‑8

Structural Transitions in MIL-53 (Cr): View from Outside and Inside

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

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

Flexibility and disorder in metal-organic frameworks

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

Impacts of the Imidazolate Linker Substitution (CH3, Cl, or Br) on the Structural and Adsorptive Properties of ZIF‑8

The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption

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

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

On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior

Predictive Thermodynamic Model for Intrusion of Electrolyte Aqueous Solutions in Nanoporous Materials

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

Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal−Organic Frameworks

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

Mechanism of Breathing Transitions in Metal–Organic Frameworks

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

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

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