The use of collective variables and enhanced sampling in the simulations of existing and emerging microporous materials.
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DOI: 10.1039/d4nr01024h
Abstract: Microporous materials, including zeolites, metal-organic frameworks, and cage compounds, offer diverse functionalities due to their unique dynamics and guest confinement properties. These materials play a significant role in separation, catalysis, and sensing, but their complexity… read more here.
Keywords: sampling simulations; use collective; variables enhanced; microporous materials ... See more keywords