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Millipore
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Zhiyuan Chemical Co Ltd
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Ashland Inc
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Millipore
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Wacker Chemie
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Journal: JACS Au
Article Title: Temperature-Responsive Supramolecular Chiral Switch Achieved by Macrocyclic Confinement
doi: 10.1021/jacsau.5c01631
Figure Lengend Snippet: (a) HOMO–LUMO analyses illustrating the real-space distributions of holes (blue) and electrons (green), along with energy level diagrams for PFF, PFF-HPβCD, PFF-HPγCD, and PFF-CB[8]; (b) final snapshot from a 10 ns MD simulation of 200 PFF molecules in an aqueous solution (representative pyrene dimers are color-coded and all other molecules are depicted in cyan); (c) final frame from a 100 ns GROMACS MD simulation of the PFF system (molecular exhibiting pyrene–pyrene stacking interactions are highlighted in yellow for clarity); histograms of (d) intermolecular twist angle α; and (e) interplanar angle β parameters for all detected dimers from 10 ns simulation.
Article Snippet:
Techniques: