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. 2023 Sep 15;127(38):19072–19087. doi: 10.1021/acs.jpcc.3c02679

Figure 1.

Figure 1

(A) Unit cell of zeolite β (BEA) along with the 9 distinct crystallographic tetrahedral (T-) sites labeled. Red and beige atoms represent O and Si, respectively. (B) QM/MM cluster model of Sn-β. Red, beige, white, and green atoms represent O, Si, H, and point charges, respectively. (C) Cross section of the cluster depicting regions of the cluster model treated by different theory. Purple, yellow, blue, and green spheres represent QM region, active MM region, frozen MM region, and point charges, respectively.