- ORCID iD
- 0000-0002-4841-2608
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- open access
Unfolding the terahertz spectrum of soft porous crystals : rigid unit modes and their impact on phase transitions
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- Journal Article
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- open access
High-rate nanofluidic energy absorption in porous zeolitic frameworks
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Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development
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Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring
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Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation
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Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage
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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
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Advanced molecular simulations to computationally model phase stability and thermal properties of metal-organic frameworks
(2019) -
- Journal Article
- A1
- open access
Structure-mechanical stability relations of metal-organic frameworks via machine learning
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Pillared-layered metal-organic frameworks for mechanical energy storage applications
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Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective
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The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
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- Journal Article
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Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
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On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
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- open access
i-PI 2.0 : a universal force engine for advanced molecular simulations
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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
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Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
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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
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- Journal Article
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Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach
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- Journal Article
- A1
- open access
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals