The crystalline sponge method: quantum chemical in silico derivation and analysis of guest binding energies

CRYSTENGCOMM(2021)

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摘要
Previously published crystalline sponge structures were analysed computationally using DFT-D2. Geometry optimisations and single point energy calculations were performed to obtain guest binding energies. Geometry optimisations afforded structures that closely matched experimental crystal structures. Relating binding energies with guest B-factors provided additional means to analyse crystalline sponge host-guest interactions.
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关键词
guest binding energies,crystalline sponge method,silico derivation,quantum chemical
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