Author

Z. Shuai

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Sep 2026

Photophysics of heteroatom-doped B,N multiple-resonance emitters: A computational investigation.

Boron/nitrogen multiple-resonance thermally activated delayed fluorescence (B/N MR-TADF) emitters offer high color purity, but accelerating reverse intersystem crossing (RISC) without sacrificing narrowband emission remains challenging. Here, 16 C-, O-, S-, and Se-containing B/N MR-TADF emitters with varied framework s...

Ya-Xin Wang, Wen-Sheng Yang, Xiao-Nan Ma et al. · Journal of Chemical Physics · 0 citations

Sep 2026

Theoretical Insight into Herzberg–Teller Spin–Vibronic Coupling Enhanced Reverse Intersystem Crossing in Hybrid MR-TADF Emitters

Hybrid multiple-resonance thermally activated delayed fluorescence (MR-TADF) emitters can combine narrowband emission with efficient triplet harvesting, but the factors governing these properties remain unclear. Here, we investigate 12 BO-acceptor MR-TADF emitters using quantum-chemical calculations and the thermal v...

Ya-Xin Wang, Xiao Chen, Shan-Hao Deng et al. · Journal of Physical Chemistr... · 0 citations

Aug 2026

Machine-Learning-Accelerated Rational Design of Aggregation-Induced Emission Luminogens.

The rational design of aggregation-induced emission (AIE) luminogens presents a significant challenge in molecular photophysics, requiring approaches that connect mechanistic understanding with practical molecular screening. This work uses the electronic-energy difference between the S1/S0 minimum-energy conical inters...

Wen-Jie Zhang, Ping-An Yin, Qi Ou et al. · Journal of Chemical Theory a... · 0 citations