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Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites - Communications Chemistry

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Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites - Communications Chemistry

Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant pore volume changes upon guest adsorption or other external triggers while maintaining their porosity. In computational studies of this breathing behavior, molecular dynamics (MD) simulations within periodic boundary conditions (PBCs) are commonly performed.

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Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites - Communications Chemistry

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Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites - Communications Chemistry

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