“…Besides, by dispersing trace amounts of the guest molecules into the host matrix, the host can dilute the guest emitters as a solid solvent, thus avoiding the concentration quenching effect caused by aggregation. 36,55 However, considering the low doping ratio of the guests in host-guest system, it is much difficult to obtain a precise cocrystal structure through traditional single crystal XRD technology, limiting its further investigation. Herein, to gain a deeper understanding on the underlying mechanism and provide a solid theoretical support for the role of host often discussed, a MD calculation was conducted to simulate the aggregation structure of host-guest system.…”