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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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High-rate nanofluidic energy absorption in porous zeolitic frameworks
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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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Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective
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i-PI 2.0 : a universal force engine for advanced molecular simulations
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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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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion