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High-rate nanofluidic energy absorption in porous zeolitic frameworks

Nature materials, 2021-07, Vol.20 (7), p.1015-1023

2021

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Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning

Matter, 2019-07, Vol.1 (1), p.219-234

2019

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Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

Journal of physical chemistry. C, 2018-02, Vol.122 (5), p.2734-2746

2018

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On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

The Journal of chemical physics, 2019-03, Vol.150 (9), p.094503-094503

2019

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Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.5861-5873

2017

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Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

ACS applied materials & interfaces, 2019-10, Vol.11 (42), p.38697-38707

2019

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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks

Journal of computational chemistry, 2018-06, Vol.39 (16), p.999-1011

2018

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Unravelling thermal stress due to thermal expansion mismatch in metal-organic frameworks for methane storage

Journal of materials chemistry. A, Materials for energy and sustainability, 2021-03, Vol.9 (8), p.4898-496

2021

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i-PI 2.0: A universal force engine for advanced molecular simulations

Computer physics communications, 2019-03, Vol.236, p.214-223

2019

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Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.3237-3249

2019

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Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

Chemistry of materials, 2016-08, Vol.28 (16), p.5721-5732

2016

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Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations

Faraday discussions, 2021-02, Vol.225, p.31-323

2021

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Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-08, Vol.1 (33), p.17254-17266

2022

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Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation

Journal of the American Chemical Society, 2021-04, Vol.143 (13), p.4962-4968

2021

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Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development

Journal of materials chemistry. A, Materials for energy and sustainability, 2021-01, Vol.9 (21), p.12782-12796

2021

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Crystals springing into action: metal-organic framework CUK-1 as a pressure-driven molecular spring

Chemical science (Cambridge), 2021-04, Vol.12 (15), p.5682-5687

2021

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Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO permeation for a more rational MMM development

Journal of materials chemistry. A, Materials for energy and sustainability, 2021-06, Vol.9 (21), p.12782-12796

2021

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Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO 2 permeation for a more rational MMM development

Journal of materials chemistry. A, Materials for energy and sustainability, 2021-06, Vol.9 (21), p.12782-12796

2021

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Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5511-5526

2018

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Pillared-layered metal-organic frameworks for mechanical energy storage applications

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (39), p.22663-22674

2019

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A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance

Dalton transactions : an international journal of inorganic chemistry, 2017-10, Vol.46 (41), p.14356-14364

2017

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A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation

Chemistry : a European journal, 2016-03, Vol.22 (10), p.3264-3267

2016

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Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration

Journal of materials chemistry. A, Materials for energy and sustainability, 2017, Vol.5 (22), p.11047-11054

2017

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The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

Zeitschrift für Kristallographie. Crystalline materials, 2019-07, Vol.234 (7-8), p.529-545

2019

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A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performanceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7dt02752d

2017-10

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High-rate nanofluidic energy absorption in porous zeolitic frameworks

Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning

Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks

Unravelling thermal stress due to thermal expansion mismatch in metal-organic frameworks for methane storage

i-PI 2.0: A universal force engine for advanced molecular simulations

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations

Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions

Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development

Crystals springing into action: metal-organic framework CUK-1 as a pressure-driven molecular spring

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO permeation for a more rational MMM development

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO 2 permeation for a more rational MMM development

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Pillared-layered metal-organic frameworks for mechanical energy storage applications

A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance

A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation

Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration

The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performanceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7dt02752d

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