本课题组主要致力于发展复杂分子体系的激发态发光过程的理论计算方法，揭示有机分子聚集体的分子激发态的衰减机理，建立理论模型与实验观测量之间的关系，探索多尺度描述分子发光过程的新方式：

1. 发展复杂分子体系的激发态结构和动力学的理论计算方法和软件开发；
2. 分子内和分子间弱相互作用对有机分子激发态衰减过程的改变和调控；
3. 有机发光新材料、新现象、新机制和新概念的理论研究和高效固态发光材料分子设计；
4. 应用人工智能筛选与设计优良性能的有机光电材料。

每年招收物理、化学类博士与硕士生，欢迎有兴趣的同学报考或联系保送本课题组的研究生。

本课题组长期随时招聘博士后、项目聘用人员。

2020年11月 -- 至今：中国科学院大学，教授/博士生导师

2008年7月 -- 2020年11月：中国科学院化学研究所，助理研究员、副研究员、研究员

2015年7月 -- 2015年9月：访问学者（合作导师：唐本忠院士)，香港科技大学

• 中国化学会理论化学专业委员会委员
•     中国化学会分子聚集发光专业委员会委员
•    《Aggregate》编委
•    《高等学校化学学报》青年编委

计算化学概论

有机光电功能材料理论

# 共同第一作者（同等贡献）；* 通讯作者。

2026

240. Hangyu Zhou#*, Qianxin Zhou#, Qian Peng, Steve Scheiner*, Regium Bonding to Carbones: Transition to Covalency and σ/π Lone Pair Selectivity, Inorganic Chemistry, 2026, 65(43), 25521-25532. DOI: 10.1021/acs.inorgchem.6c04366

239. Qiong Wang#, Junfang Yang#, Haidi Liu, Xinhuan Xu, Qian Peng*, Jiannian Yao, Yongli Yan*, Water-Mediated Reversible Crystalline Phase Transformation Enables Color Switching and Circularly Polarized Luminescence Handedness Inversion, Angewandte Chemie International Edition, 2026, e8313043. DOI: 10.1002/anie.8313043

238. Meihui Liu#, Xuedong Qi#, Zhengyang Li#, Kaikai Wen, Hao Chen, Hui Huang*, Daniel Escudero*, Qian Peng*, Descriptor-Guided Design of High-Efficiency Narrowband Phosphorescent Probes for Bioimaging, JACS Au, 2026, 6(9), 5370-5378. DOI: 10.1021/jacsau.6c01042

237. Yincheng Zhang#, Wenwan Zeng#, Hao Chen#*, Yunjie Tian, Qijie Lin, Yifan Liu, Cong Shan, Qiu Li, Siyuan Liu, Dongyue Huang, Yunhao Cai, Qian Peng*, Hui Huang*, Organic synapses with programmable linearity for neuromorphic computing, Nature Materials, 2026. DOI: 10.1038/s41563-026-02689-1

236. Jikai Lv#, D. Zheng#, Meihui Liu, L. Tang, Cong Shan, Y. Han, Xin Zhang, Qian Peng*, Hui Huang*, Sulfur···Nitrogen Intramolecular Noncovalent Interactions in High-Performance Organic Semiconductors, Science China Chemistry, 2026. DOI: 10.1007/s11426-026-3634-1

235. Yanan Wei#, Xiaobin Gu#, Xue Shi, Meng Zhang, Jikai Lv, Xubing Bai, Lixia Wang, Xin Zhang, Xiangyue Meng, Jianqi Zhang, Xiaotao Hao, Qian Peng, Yunhao Cai*, Hui Huang*, High performance organic solar cell enabled by manipulating the exciton dissociation and charge transfer via dielectric engineering, Nature Communications, 2026, 17, 7649. DOI: 10.1038/s41467-026-74112-x

234. Bowei Ma#, Wenbin Xie#, Yincheng Zhang, Xiang Li, Jikai Lv, Hao Chen, Lutang Zhao, Peisen Liu, Fancheng Meng, Cong Shan, Qian Peng, Fan Zhang, Qinqin Shi, Hui Huang*, Highly Stable Two-Dimensional Conjugated Polymers Enabled by Scalable and Irreversible C-C Cross-Coupling Reactions, Advanced Materials, 2026, 38(33), e22500. DOI: 10.1002/adma.202522500

233. Misbah Sehar Abbasi#, Zequn Zhang#, Ziyang Han#, Jikai Lv, Song Wang, Siying Wang, Yi Feng, Jiarui Wang, Guanghao Zhang, Nida Wali, Zihao Xu, Qian Peng, Yunhao Cai*, Hui Huang*, Suppressing Electron-Phonon Coupling via Solid Additives for High-Performance Organic Solar Cells, Aggregate, 2026, 7(2), e70268. DOI: 10.1002/agt2.70268

2025

232. Jie Liu#, Qi Sun#, Yanjun Shi#, Tong Jiang, Xiaosong Shi, Jiali Liu, Jing Zhang, Yaxin Zhai, Yu Wang, Qian Peng*, Wenping Hu, Yunqi Liu, Zhigang Shuai*, Lang Jiang*, A Molecular Descriptor Guided Asymmetric Strategy for High Carrier-Mobility Light-Emitting Organic Semiconductors, Aggregate, 2025, 6(12), e70224. DOI: 10.1002/agt2.70224

231. Meihui Liu, Wei Wang, Peifeng Su, Jiajun Ren, Qian Peng*. A Molecular Descriptor for Characterizing the Strength of Through-Space Conjugation for Luminescent Property in Organic Materials. The Journal of Physical Chemistry Letters 2025, 16(34), 8731-8738. DOI: 10.1021/acs.jpclett.5c02266

230. Junfang Yang, Jikai Lv, Yuan Jiao, Xiaoyan Zheng*, Qian Peng*, Size‐dependent Stability and Luminescence Property in Organic Aggregates, Aggregate, 2025; 0 : e70029. DOI: 10.1002/agt2.70029

229. Xiaoyan Zheng, Qian Peng*, Multiscale Simulations and Property Predictions for Organic Luminescent Aggregates, WIREs Computational Molecular Science, 2025, 15, e70021. DOI: 10.1002/wcms.70021

228. Wenwan Zeng, Yincheng Zhang, Hao Chen, Hui Huang, Qian Peng*, A General Formalism of Excitation-Dependent Luminescence Properties in Triplet−Triplet Annihilation Systems, Journal of Chemical Theory and Computation 2025, 21, 3092−3100. DOI: 10.1021/acs.jctc.4c01712

227. Mengyuan Song, Meng Liu, Xue Zhang, Juanjuan Wang*, Qian Peng, Zhiwei Zhao, Yongxin Chang, Jianzhang Zhao, Yahui Zhang, Haijuan Qin, Jinglu Sun, Guohui Zhao, Xianchang Yan, Dongdong Wang, Junhui Wang*, Guangyan Qing*, An excitation-wavelength-dependent organic photoluminescent molecule with high quantum yield integrating both ESIPT and PCET mechanisms, Chemical Science,2025,16, 10030-10041. DOI: 10.1039/d4sc08197h

226. Yilin Shu, Jianmin Huang, Junfang Yang, Zhichun Shangguan, Junlong Ma, Cheng Li, Qian Peng, Xi-Sha Zhang*, Qitang Fan*, Bing Wang *, Deqing Zhang*, Heptene end-capped Thiele hydrocarbons with tunable configuration and emission and on surface transformation via annulation, Chemical Communications, 2025, 61, 3994-3997. DOI: 10.1039/d5cc00053j

225. Qiang Zhang, Zihao Zhao, Guangxin Yang, Anze Li, Yijing Cui, Yusong Cai, Zhuojie Yin, Yuntian Tan, Chenyang Zhou, Qian Peng, Wang Zhang Yuan*, Synergistic Photoluminescence Enhancement in Nonaromatic Amino Acids and Sugars via Glycosylation, Advanced Functional Materials 2025, 35, 2423603. DOI: 10.1002/adfm.202423603

2024

224. Zhigang Shuai*, Linjun Wang, Yuanping Yi, Qian Peng, Xiangjian Shen*, Essential challenges and new opportunities in the investigation of excited state structure and dynamics for complex systems, SCIENTIA SINICA Chimica, 2024, 54(12), 2348-2360. DOI: 10.1360/ssc-2024-0058

223. Yu Pang, Qian Peng*, Molecular Descriptors of Excited-State Property for High-Throughput Screening of Organic Photofunctional Materials. The Journal of Physical Chemistry Letters 2024, 15, 8804−8812. DOI: 10.1021/acs.jpclett.4c02058

222. Junfang Yang, Qian Peng*, Intermolecular Charge Transfer and Solid-State Solvent Effect Synergistically Induce Near-Infrared Thermally Activated Delay Fluorescence in the Guest–Host System. Physical Chemistry Chemical Physics, 2024,26, 18418-18425. DOI: 10.1039/d4cp00885e

221. Xiaobin Gu, Yanan Wei, Rui Zeng, Jikai Lv, Yuqi Hou, Na Yu, Senke Tan, Zaiyu Wang, Congqi Li, Zheng Tang, Qian Peng, Feng Liu, Yunhao Cai, Xin Zhang*, Hui Huang*, Suppressing Exciton–Vibration Coupling via Intramolecular Noncovalent Interactions for Low-Energy-Loss Organic Solar Cells. Angewandte Chemie International Edition 2024, e202418926.

220. Ziling Jiang, Dekai Ye, Lanyi Xiang, Zihan He, Xiaojuan Dai, Junfang Yang, Qi Xiong, Yingqiao Ma, Danfeng Zhi, Ye Zou, Qian Peng, Shu Wang, Jia Li*, Fengjiao Zhang*, Chong-an Di*, A Drug-Mediated Organic Electrochemical Transistor for Robustly Reusable Biosensors. Nature Materials 2024, 23, 1547–1555. DOI: 10.1038/s41563-024-01970-5

219. Ziyang Han, Cai'e Zhang, Tengfei He, Jinhua Gao, Yuqi Hou, Xiaobin Gu, Jikai Lv, Na Yu, Jiawei Qiao, Sixuan Wang, Congqi Li, Jianqi Zhang, Zhixiang Wei, Qian Peng, Zheng Tang, Xiaotao Hao, Guankui Long, Yunhao Cai, Xin Zhang*, Hui Huang*, Precisely Manipulating Molecular Packing via Tuning Alkyl Side-Chain Topology Enabling High-Performance Nonfused-Ring Electron Acceptors. Angewandte Chemie International Edition 2024, 63, e202318143.

218. Congqi Li, Guo Yao, Xiaobin Gu, Jikai Lv, Yuqi Hou, Qijie Lin, Na Yu, Misbah Sehar Abbasi, Xin Zhang, Jianqi Zhang, Zheng Tang, Qian Peng, Chunfeng Zhang, Yunhao Cai*, Hui Huang*, Highly Efficient Organic Solar Cells Enabled by Suppressing Triplet Exciton Formation and Non-radiative Recombination. Nature Communications 2024, 15, 8872. DOI: 10.1038/s41467-024-53286-2

217. Junfang Yang, Haoran Wei, Qi Ou, Quansong Li, Qian Peng, Xiaoyan Zheng*, Theoretical Study of the Photocyclization Reaction-Induced Dual Aggregation-Induced Emission Phenomenon, The Journal of Physical Chemistry A 2024, 128(1), 217-224. DOI: 10.1021/acs.jpca.3c07188

216. Yi Zenga, Wen Shi, Qian Peng, Yingli Niu, Zhiying Ma, Xiaoyan Zheng*. Pressure effects on both fluorescent emission and charge transport properties of organic semiconductors: A computational study. Physical Chemistry Chemical Physics 2024, 26(2), 1303-1313. DOI: 10.1039/D3CP03852A.

210. Yanan Wei, Yunhao Cai*, Xiaobin Gu, Guo Yao, Zhen Fu, Yuxuan Zhu, Junfang Yang, Junpeng Dai, Jianqi Zhang, Xin Zhang, Xiaotao Hao, Guanghao Lu, Zheng Tang, Qian Peng, Chunfeng Zhang, Hui Huang*. Over 18% Efficiency Ternary Organic Solar Cells with 300 nm Thick Active Layer Enabled by Oligometric Acceptor. Advanced Materials 2024, 36(2), 2304225. DOI: 10.1002/adma.202304225

209. Sun Qi, JiaJun Ren, Qian Peng, ZhiGang Shuai*, Heterofission Machanism for Pure Organic Room Temperature Phosphorescence. Advanced Optical Materials 2024, 12(5), 2301769. DOI: 10.1002/adom.202301769.

2023

215. Zheng Yin, Qi Sun, Liangliang Chen, Mingxu Du, YanYing Huang, Qian Peng, Guanxin Zhang, Deqing Zhang*. New Phthalic Anhydride-Based Room-Temperature Phosphorescence Emitter with Lifetime Longer Than One Second. Advanced Optical Materials 2023, 11, 2202224. DOI: 10.1002/adom.202202224

214. Chengwei Ju, Xichao Wang, Bo Li, Qiushi Ma, Yuhao Shi, Jinyu Zhang, Yuzhi Xu, Qian Peng*, Dongbing Zhao*. Evolution of Organic Phosphor Through Precision Regulation of Nonradiative Decay. Proceedings of the National Academy of Sciences. U.S.A. 2023, 120, e2310883120. DOI: 10.1073/pnas.2310883120

213. Liyuan Qin, Yanying Huang, Botao Wu, Jinliang Pan, Junfang Yang, Jing Zhang, Guangchao Han, Suyu Yang, Liangliang Chen, Zheng Yin, Yinlin Shu, Liang Jiang, Yuanping Yi, Qian Peng, Xiong Zhou, Cheng Li, Guanxin Zhang, Xisha Zhang*, Kai Wu, Deqing Zhang*. Diazulenorubicene as a Non-benzenoid Isomer of peri-Tetracence with Two Sets of 5/7/5 Membered Rings Showing Good Semiconducting Properties. Angewandte Chemie International Edition 2023, 62, e202304632. DOI: 10.1002/anie.202304632

212. Shiyun Lin, QiOu, Qian Peng, Zhigang Shuai*, Computational studies on the excited state decay rates in aggregates of two-coordinate Cu (I) complexes: Thermally Activated Delayed Fluorescence and Aggregation Induced Emis. J. Chin. Chem. Soc. 2023, 70, 287. DOI: 10.1002/jccs.202200347

211. Yufei Bu, Qian Peng*, Designing Promising Thermally Activated Delayed Fluroscence Emitters via Machine Learning-Assisted High-Throughput Virtual Screening. The Journal of Physical Chemistry C 2023, 127(49), 23845-23851. DOI: 10.1021/acs.jpcc.3c05337

208. Hao Chen, Yuqi Hou, Yuhao Shi, Yincheng Zhang, Song Wang, Qian Peng*, Hui Huang*, Organic All-Photonic Artificial Synapses Enabled by Anti-Stokes Photoluminescence. Journal of the American Chemical Society 2023, 145, 22, 11988-11996. DOI: 10.1021/jacs.2c13471

207. Meihui Liu, Xiao Han, Hao Chen, Qian Peng*, Hui Huang*, A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors. Nature Communications 2023, 14, 2500. DOI: 10.1038/s41467-023-38078-4

206. Hao Chen, Yishuo Sun, Meihui Liu, Fuyou Li*, Qian Peng*, Hui Huang*, Modulating Triplet Excited States of Organic Semiconductors via Tuning Molecular Conformation for Dual-ratiometric Thermometers. Angewandte Chemie International Edition 2023, 62, e202302629. DOI: 10.1002/anie.202302629

205. Xiaobin Gu, Jinhua Gao, Ziyang Han, Yuhao Shi, Yanan Wei, Yincheng Zhang, Qian Peng, Zhixiang Wei, Xin Zhang*, Hui Huang*, A Simple Building Block with Noncovalently Conformational Locks towards Constructing Low-Cost and High-Performance Nonfused Ring Electron Acceptors. Chin. J. Polym. Sci. 2023, 41, 556. DOI: 10.1007/s10118-022-2888-9

202. Ping-An Yin, Qi Ou*, Qian Peng, Zhigang Shuai*, Substituent-controlled aggregate luminescence: Computational unraveling of S1/S0 surface crossing, Aggregate. 2023, 4(3), e291. DOI: 10.1002/agt2.291

201. Qi Sun, Tong Jiang, Qi Ou, Qian Peng, and Zhigang Shuai*, Influence of Intermolecular Packing on Light Emitting Efficiency and Carrier-Mobility of Organic Semiconductors: Theoretical Descriptor for Molecular Design, Advanced Optical Materials 2023, 11(5), 2202621. DOI: 10.1002/adom.202202621

199. Meihui Liu, Qian Peng*, Theoretical Calculation and Molecular Design of Light-Emitting Materials for OLED, Chinese Journal of Luminescence, 2023, 44(1), 115-128. DOI: 10.37188/CJL.20220319.

2022

204. Congqi Li, Xiaobin Gu, Zhihao Chen, Xiao Han, Na Yu, Yanan Wei, Jinhua Gao, Hao Chen, Meng Zhang, Ao Wang, Jianqi Zhang, Zhixiang Wei, Qian Peng, Zheng Tang, Xiaotao Hao, Xin Zhang*, Hui Huang*, Achieving Record-Efficiency Organic Solar Cells upon Tuning the Conformation of Solid Additives, Journal of the American Chemical Society 2022, 144, 14731–14739. DOI: 10.1021/jacs.2c05303

203. Yuqing Jiang, Yuhao Shi, Deping Hu, Qian Peng*, Guangxi Huang*, and Bing Shi Li*, Insight into Isomeric Effect on the Photoluminescence and Mechanoluminescence of Cyanostilbene Derivatives, The Journal of Physical Chemistry Letters 2022, 13, 7681–7688. DOI: 10.1021/acs.jpclett.2c01866

200. Hao Chen, Kaikai Wen*, Yu Lu, Xin Zhang, Yuhao Shi, Qinqin Shi, Han Ma, Qian Peng*, Hui Huang*, White-light-driven fluorescence switch for super-resolution imaging guided photodynamic and photoacid therapy, Science China Chemistry 2022, 65, 2528–2537. DOI: 10.1007/s11426-022-1369-9

198. Qi Sun, Yishi Wu, Yuanyuan Cui, Can Gao, Qi Ou, Deping Hu, Lu Wang, Huanli Dong, Jianzhang Zhao, Chunfeng Zhang, Zhigang Shuai*, Hongbing Fu, Qian Peng*. Molecular design of DBA-type five-membered heterocyclic rings to achieve 200% exciton utilization for electroluminescence. Materials Horizons 2022,9,2518-2523. DOI: 10.1039/D2MH00919F

197. Yuhao Shi,Huili Ma, Zhiyu Sun, Weijun Zhao, Guangyan Sun, Qian Peng*. Optimal Dihedral Angle in Twisted Donor–Acceptor Organic Emitters for Maximized Thermally Activated Delayed Fluorescence. Angewandte Chemie International Edition 2022, 61(51), e202213463. DOI: 10.1002/anie.202213463

196. Dr. Xiang Wang, Dr. Yuewei Zhang, Hengyi Dai, Dr. Guomeng Li, Meihui Liu, Dr. Guoyun Meng, Dr. Xuan Zeng, Tianyu Huang, Dr. Lu Wang, Prof. Qian Peng, Dr. Dezhi Yang, Prof. Dongge Ma, Dr. Dongdong Zhang*, Prof. Lian Duan*. Mesityl-Functionalized Multi-Resonance Organoboron Delayed Fluorescent Frameworks with Wide-Range Color Tunability for Narrowband OLEDs. Angewandte Chemie International Edition2022,61(38), e202206916. DOI: 10.1002/anie.202206916

195. Xueqian Zhao, Parvej Alam, Jianyu Zhang, Shiyun Lin, Qian Peng, Jun Zhang, Guodong Liang, Sijie Chen, Jing Zhang, Herman H. Y. Sung, Jacky W. Y. Lam, lan D. Williams, Xinggui Gu*, Zheng Zhao*, Ben Zhong Tang*. Metallophilicity-Induced Clusterization: Single-Component White-Light Clusteroluminescence with Stimulus Response. CCS Chemistry2022, 4, 2570–2580. DOI: 10.31635/ccschem.021.202101392

194. Zhongwei Man, Zheng Lv, Zhenzhen Xu*, Meihui Liu, Jingping He, Qing Liao, Jiannian Yao, Qian Peng, Hongbing Fu*. Excitation-Wavelength-Dependent Organic Long-Persistent Luminescence Originating from Excited-State Long-Range Proton Transfer. Journal of the American Chemical Society 2022, 144, 28, 12652–12660. DOI: 10.1021/jacs.2c01248

193. Dr. Xialei Lv, Dr. Jingsheng Miao, Meihui Liu, Prof. Dr. Qian Peng, Prof. Dr. Cheng Zhong, Dr. Yuxuan Hu, Dr. Xiaosong Cao*, Han Wu, Yiyu Yang, Dr. Changjiang Zhou, Jiazhi Ma, Dr. Yang Zou, Prof. Dr. Chuluo Yang*. Extending the π-Skeleton of Multi-Resonance TADF Materials towards High-Efficiency Narrowband Deep-Blue Emission. Angewandte Chemie International Edition2022,61(29), e202201588. DOI: 10.1002/anie.202201588

192. Yi Zeng, Yingli Niu, Qian Peng, Xiaoyan Zheng*. Origin of Nonmonotonical Variation of Luminescence Efficiency under Pressure in Organic Molecule. The Journal of Physical Chemistry A 2022, 126, 26, 4147–4155. DOI: 10.1021/acs.jpca.2c01358

191. Dan Liu, Xianxin Wu, Can Gao, Dr. Chenguang Li, Yingshuang Zheng, Dr. Yang Li, Ziyi Xie, Prof. Dr. Deyang Ji, Prof. Dr. Xinfeng Liu, Prof. Dr. Xiaotao Zhang, Prof. Dr. Liqiang Li, Prof. Dr. Qian Peng, Prof. Dr. Wenping Hu, Prof. Dr. Huanli Dong*. Integrating Unexpected High Charge-Carrier Mobility and Low-Threshold Lasing Action in an Organic Semiconductor. Angewandte Chemie International Edition2022,61(25), e202200791. DOI: 10.1002/anie.202200791

190. Caiyao Yang, Pingchuan Shen, Qi Ou, Qian Peng, Shuyao Zhou, Jinshi Li, Zhirong Liu, Zujin Zhao, Anjun Qin, Zhigang Shuai*, BenZhong Tang, Xuefeng Guo*. Complete deciphering of the dynamic stereostructures of a single aggregation-induced emission molecule. Matter, Volume 5, Issue 4, 2022, Pages 1224-1234, ISSN 2590-2385. DOI: 10.1016/j.matt.2022.01.016

189. Jingyao Chen, Xiaoxiao Xiao, Shuai Li, Yuan Duan, Guo Wang, Yi Liao*, Qian Peng*, Hongbing Fu, Hua Geng*, Zhigang Shuai. A Novel Strategy toward Thermally Activated Delayed Fluorescence from a Locally Excited State. The Journal of Physical Chemistry Letters 2022, 13, 11, 2653-2660. DOI: 10.1021/acs.jpclett.2c00224

188. Qi Zhou, Junfang Yang, Mingxu Du, Xiaobo Yu, Cheng Li, Xi-sha Zhang, Qian Peng, Guanxin Zhang*, Deqing Zhang*. New near-infrared absorbing conjugated electron donor-acceptor molecules with a fused tetrathiafulvalene-naphthalene diimide framework. Journal of Materials Chemistry C, 2022, 10, 2814-2820. DOI: 10.1039/D1TC04291B

187. Mingxu Du, Yuhao Shi, Qi Zhou, Zheng Yin, Liangliang Chen, Yilin Shu, Guang-Yan Sun, Guanxin Zhang, Qian Peng*, Deqing Zhang*, White Emissions Containing Room Temperature Phosphorescence from Different Excited States of a D–π–A Molecule Depending on the Aggregate States, Advanced Science 2022,9,2104539. DOI: 10.1002/advs.202104539.

186. Kaikai Wen, Hui Tan*, Qian Peng*,Hao Chen,Han Ma,Lu Wang,Aidong Peng,Qinqin Shi,Xiaodong Cai*,Hui Huang*, Achieving Efficient NIR-II Type I Photosensitizers for Photodynamic/Photothermal Therapy upon Regulating Chalcogen Elements. Advanced Materials 2022, 34(7), 2108146. DOI: 10.1002/adma.202108146.

185. Junfang Yang, Qian Peng*, Effects of Intermolecular Interactions on Luminescence Property in Organic Molecules, Chinese Journal of Chemical Physics 2022, 35(1), 38-51. DOI: 10.1063/1674-0068/cjcp2112281

184. Xiaoyan Zheng, Qian Peng*. Chapter 2. Understanding the AIE mechanism at the molecular level. Handbook of Aggregation-Induced Emission, Volume 1 : Tutorial Lectures and Mechanism Studies, Edit by Tang Ben Zhong, Tang Youhong, Wiley-Blackwell Publisher. （ISBN: 978-1-119-64289-3）. DOI: 10.1002/9781119643098.ch2

183. Yu Wang, Qian Peng, Zhigang Shuai*, A computional scheme for evaluating the phosphorescence quantum efficiency: applied to blue-emitting tetradentate Pt(||) complexes. Materials Horizons 2022,9, 334-341. DOI: 10.1039/D1MH00552A

169. Xueqian Zhao, Parvej Alam, Jianyu Zhang, Shiyun Lin, Qian Peng, Jun Zhang, Guodong Liang, Sijie Chen, Jing Zhang, Herman H. Y. Sung, Jacky W. Y. Lam, Ian D. Williams, Xinggui Gu*, Zheng Zhao* and Ben Zhong Tang*, Metallophilicity-Induced Clusterization: Single-Component White-Light Clusteroluminescence with Stimulus Response, CCS Chemistry 2022, 4(8), 2570-2580. https://doi.org/10.31635/ccschem.021.202101392.

2021

182. Qian Peng, Huili Ma, Zhigang Shuai*, Theory of Long-Lived Room-Temperature Phosphorescence in Organic Aggregates, Accounts of Chemical Research 2021, 54, 940-949. DOI: 10.1021/acs.accounts.0c00556.

181. Qian Peng*, Zhigang Shuai*, Molecular mechanism of aggregation-induced emission, Aggregate, 2021, 2(5), e91. DOI: 10.1002/agt2.91.

180. Sheng Wang#, Deping Hu#, Xiaoyan Guan, Siliang Cai, Ge Shi, Zhigang Shuai, Jie Zhang*, Qian Peng*, Xinhua Wan*, Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing, Angewandte Chemie International Edition 2021, 60(40), 21918-21926. DOI: 10.1002/anie.202108010.

179. Meihui Liu, Yuling Wei, Qi Ou, Peiyi Yu, Guo Wang, Yuai Duan, Hua Geng,* Qian Peng*, Zhigang Shuai, and Yi Liao*, Molecular Design Strategy for Simultaneously Strong Luminescence and High Mobility: Multichannel CH‑π Interaction. The Journal of Physical Chemistry Letters 2021, 12, 938−946. DOI: 10.1021/acs.jpclett.0c03453.

178. Lu Wang, Qi Ou, Qian Peng,* and Zhigang Shuai*, Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet−Triplet Excited States Interconversion. The Journal of Physical Chemistry A 2021, 125, 1468−1475. DOI: 10.1021/acs.jpca.0c09767.

177. Meng-Yuan Zhang, Xiao Liang, Dan-Ning Ni, Di-Hong Liu, Qian Peng,* and Cui-Hua Zhao*, 2‑(Dimesitylboryl)phenyl-Substituted [2.2]Paracyclophanes Featuring Intense and Sign-Invertible Circularly Polarized Luminescence, Organic Letters 2021, 23, 2−7. DOI: 10.1021/acs.orglett.0c02463.

176. Dan Liu+, Qing Liao+, Qian Peng+, Haikuo Gao, Qi Sun, Jianbo De, Can Gao, Zhagen Miao, Zhengsheng Qin, Jiaxin Yang, Hongbing Fu, Zhigang Shuai, Huanli Dong* and Wenping Hu, High Mobility Organic Lasing Semiconductor with Crystallization Enhanced Emission for Light-Emitting Transistors, Angewandte Chemie International Edition 2021, 60, 20274–20279, https://doi.org/10.1002/anie.202108224.

175. Han-Wei Li, Meng Li, Zheng-Hua Zhao, Chuan-Feng Chen, Qian Peng* and Cui-Hua Zhao*, Propeller Configuration Flipping of the Trivalent Boron-Inducing Substituent Dependence of the Circularly Polarized Luminescence Sign in Triarylborane-Based [7] Helicenes, Organic Letters 2021, 23, 4759−4763. https://doi.org/10.1021/acs.orglett.1c01485.

174. Meng-Yuan Zhang, Qian Peng* and Cui-Hua Zhao*, High-contrast mechanochromic fluorescence from a highly solid-state emissive 2-(dimesitylboryl)phenyl-substituted [2.2]paracyclophane, Journal of Materials Chemistry C 2021, 9, 1740. https://doi.org/10.1039/D0TC05307D.

173. Junfang Yang, Qian Peng, Ruide Xue, Zesheng Li, and Xiaoyan Zheng*, Host–guest interaction-induced emission enhancement of amphiphilic AIEgens: a computational study, Materials Chemistry Frontiers 2021, 5, 1806. https://doi.org/10.1039/D0QM00942C.

172. Qi Sun, Jiajun Ren, Tong Jiang, Qian Peng, Qi Ou*, and Zhigang Shuai*, Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H‑Aggregates, Nano Letters 2021, 21, 5394−5400. https://doi.org/10.1021/acs.nanolett.1c01734.

171. Shiyun Lin, Qi Ou, Yu Wang, Qian Peng, and Zhigang Shuai*, Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene−Metal−Amide Complexes: A QM/MM Study, The Journal of Physical Chemistry Letters 2021, 12, 2944−2953. https://doi.org/10.1021/acs.jpclett.1c00020.

170. Xin Zhang+, Congqi Li+, Linqing Qin, Hao Chen, Jianwei Yu, Yanan Wei, Xingzheng Liu, Jianqi Zhang, Zhixiang Wei, Feng Gao, Qian Peng and Hui Huang*, Side-Chain Engineering for Enhancing the Molecular Rigidity and Photovoltaic Performance of Noncovalently Fused-Ring Electron Acceptors, Angewandte Chemie International Edition 2021, 60(32), 17720–17725. https://doi.org/10.1002/anie.202106753.

2020

168. Shuaijun Yang#, Ping-An Yin#, Lin Li, Qian Peng*, Xinggu Gu*, Ge Gao, Jingsong You, Ben Zhong Tang, Crystallization-Induced Reversal from Dark to Bright Excited States for Construction of Solid-Emission-Tunable Squaraines, Angewandte Chemie International Edition 2020, 59, 10136-10142. DOI: 10.1002/anie.201914437.

167. HT Feng, JJ Zeng, PA Yin, XD Wang, Q Peng*, ZJ Zhao*, JWY Lam, B Z Tang*, Tuning molecular emission of organic emitters from fluorescence to phosphorescence through push-pull electronic effects, Nature Communications, 2020, 11, 2617. DOI: 10.1038/s41467-020-16412-4

166. Hao Chen, Yihua Deng, Xiangyu Zhu, Lu Wang, Lei Lv, Xiaoxi Wu, Zijie Li, Qinqin Shi, Aidong Peng, Qian Peng,* Zhigang Shuai, Zujin Zhao,* Huajie Chen, and Hui Huang*, Toward Achieving Single-Molecule White Electroluminescence from Dual Emission of Fluorescence and Phosphorescence, Chemistry of Materials, 2020, 32, 4038−4044. DOI: 10.1021/acs.chemmater.0c00710

165. Ping-An Yin#, Qing Wan#, Yingli Niu, Qian Peng,* Zhiming Wang,* Yuxuan Li, Anjun Qin, Zhigang Shuai,* and Ben Zhong Tang* Theoretical and Experimental Investigations on the Aggregation-Enhanced Emission from Dark State: Vibronic Coupling Effect, Adv. Electron. Mater. 2020, 2000255.

164. Yu Wang, Qian Peng*, Qi Ou, Shiyun Lin and Zhigang Shuai*, A novel molecular descriptor for highly efficient (φTADF> 90%) transition metal TADF Au(III) complexes. Journal of Materials Chemistry A, 2020, 8, 18721-18725. DOI: 10.1039/d0ta07149h

163. Wentao Yu#, Han Zhang#, Ping-an Yin#, Fan Zhou, Zhiming Wang*, Wanqing Wu*, Qian Peng*, Huanfeng Jiang*, Ben Zhong Tang*, Restriction of Conformation Transformation in Excited State: An Aggregation-Induced Emission Building Block Based on Stable Exocyclic C=N Group. iScience, 2020, 23, 101587. DOI: 10.1016/j.isci.2020.101587

162. Qi Ou, Qian Peng, Zhigang Shuai*, Computational screen-out strategy for electrically pumped organic laser materials, Nature Communications, 2020, 11, 4485. DOI: 10.1038/s41467-020-18144-x

161. Qi Ou, Qian Peng, Zhigang Shuai*, Toward Quantitative Prediction of Fluorescence Quantum Efficiency by Combining Direct Vibrational Conversion and Surface Crossing: BODIPYs as an Example. The Journal of Physical Chemistry Letters, 2020, 11, 7790−7797. DOI: 10.1021/acs.jpclett.0c02054

160. Yajing Sun, Hua Geng, Qian Peng, and Zhigang Shuai*, Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates. ChemPhysChem, 2020, 21, 952-957. DOI: 10.1002/cphc.202000187

159. Guanyu Chen, Jiangman Sun, Qian Peng, Qi Sun, Guan Wang, Yuanjing Cai, Xinggui Gu,* Zhigang Shuai, and Ben Zhong Tang*, Biradical-Featured Stable Organic-Small-Molecule Photothermal Materials for Highly Efficient Solar-Driven Water Evaporation. Advanced Materials 2020, 32, 1908537.

158. Xi-Sha Zhang#, Yan-Ying Huang#, Jing Zhang, Wei Meng, Qian Peng, Ruirui Kong, Zhenwei Xiao, Jie Liu, Miaofei Huang, Yuanping Yi, Liangliang Chen, Qingrui Fan, Gaobo Lin, Zitong Liu, Guanxin Zhang, Lang Jiang, Deqing Zhang*, Dicyclohepta [ijkl,uvwx]rubicene with Two Pentagons and Two Heptagons as a Stable and Planar Non-benzenoid Nanographene, Angewandte Chemie International Edition 2020, 59 (9), 3529-3533. DOI: 10.1002/anie.201914416

157. Zhonghao Zhou, Chan Qiao, Kang Wang, Lu Wang, Jie Liang, Qian Peng, Zhiyou Wei, Haiyun Dong, Chuang Zhang, Zhigang Shuai, Yongli Yan*, Yongsheng Zhao*, Experimentally Observed Reverse Intersystem Crossing‐Boosted Lasing, Angewandte Chemie International Edition, 2020, 59, 21677-21682. DOI: 10.1002/anie.202008940

156. Parvej Alam, Nelson L. C. Leung, Junkai Liu, Tsz Shing Cheung, Xuepeng Zhang, Zikai He, Ryan T. K. Kwok, Jacky W. Y. Lam, Herman H. Y. Sung, Ian D. Williams, Christopher C. S. Chan, Kam Sing Wong, Qian Peng, Ben Zhong Tang*, Two Are Better Than One: A Design Principle for Ultralong-Persistent Luminescence of Pure Organics, Advanced Materials 2020, 32, 2001026.

155. Dan Liu, Jianbo De, Haikuo Gao, Suqian Ma, Qi Ou, Shuai Li, Zhengsheng Qin, Huanli Dong,* Qing Liao, Bin Xu, Qian Peng, Zhigang Shuai, Wenjing Tian, Hongbing Fu, Xiaotao Zhang, Yonggang Zhen, and Wenping Hu, Organic Laser Molecule with High Mobility, High Photoluminescence Quantum Yield, and Deep-Blue Lasing Characteristics, Journal of the American Chemical Society 2020, 142, 6332−6339. DOI: 10.1021/jacs.0c00871

154. Leixin Xiao, Zhiwei Wang, Chunfeng Zhang*, Xiaoyu Xie, Haibo Ma, Qian Peng, Zhongfu An, Xiaoyong Wang, Zhigang Shuai, and Min Xiao, Long Persistent Luminescence Enabled by Dissociation of TripletIntermediate States in an Organic Guest/Host System. The Journal of Physical Chemistry Letters, 2020, 11, 3582−3588.

153. Xuejun Zhan, Zhongbin Wu, Yanbin Gong, Jin Tu, Yujun Xie, Qian Peng, Dongge Ma*, Qianqian Li, and Zhen Li*, Utilizing Electroplex Emission to Achieve External Quantum Efficiency up to 18.1% in Nondoped Blue OLED, Research Volume 2020, Article ID 8649102, 13 pages. https://doi.org/10.34133/2020/8649102.

152. Qiuyan Liao, Qihe Gao, Jiaqiang Wang, Yanbing Gong, Qian Peng, Yu Tian, Yuanyuan Fan, Haojie Guo, Dan Ding, Qianqian Li,* and Zhen Li* 9,9-Dimethylxanthene Derivatives with Room-Temperature Phosphorescence: Substituent Effects and Emissive Properties. Angewandte Chemie International Edition 2020, 59, 9946–9951.

151. Ruihong Duan, Guangchao Han, Yan Zeng, Qian Peng and Yuanping Yi * Suppressing triplet decay in quinoidal singlet fission materials: the role of molecular planarity and rigidity, Physical Chemistry Chemical Physics, 2020, 22, 7546. DOI: 10.1039/c9cp06987a

150. Daoliang Chen, Danlei Zhu, Gaobo Lin, Mingxu Du, Dandan Shi, Qian Peng, Lang Jiang, Zitong Liu, Guanxin Zhang and Deqing Zhang*, New fused conjugated molecules with fused thiophene and pyran units for organic electronic materials, RSC Adv., 2020, 10, 12378. DOI: 10.1039/d0ra01984d

2019

149. Huili Ma, Qian Peng*, Zhongfu An, Wei Huang, Zhigang Shuai*, Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs, Journal of the American Chemical Society 2019, 141, 1010−1015. DOI: 10.1021/jacs.8b11224

148. Zuobang Sun, Junkai Liu, Dafei Yuan, Zhenghua Zhao, Xiaozhang Zhu, Dihong Liu, Qian Peng*, Cuihua Zhao*, 2,2′‐Diamino‐6,6′‐diboryl‐1,1′‐binaphthyl: A Versatile Building Block for Temperature‐Dependent Dual Fluorescence and Switchable Circularly Polarized Luminescence, Angewandte Chemie International Edition 2019, 58, 4840–4846, DOI: 10.1002/anie.201813320.

147. Jie Xue, Qingxin Liang, Rui Wang, Jiayue Hou, Wenqiang Li, Qian Peng*, Zhigang Shuai, Juan Qiao*, Highly Efficient Thermally Activated Delayed Fluorescence via J-Aggregates with Strong Intermolecular Charge Transfer, Advanced Materials 2019, 1808242. DOI: 10.1002/adma.201808242

146. Qiao Jiang#, Xuehui Xu#, Ping-An Yin, Kai Ma, Yonggang Zhen, Pengfei Duan, Qian Peng*, Weiqiang Chen and Baoquan Ding*, Circularly Polarized Luminescence of Achiral Cyanine Molecules Assembled on DNA Templates, Journal of the American Chemical Society 2019, 141, 9490−9494. DOI: 10.1021/jacs.9b03305

145. Tian Zhang, Wen Shi, Dong Wang, Shuping Zhuo, Qian Peng*, Zhigang Shuai*, Pressure-induced emission enhancement in hexaphenylsilole: a computational study, Journal of Materials Chemistry C, 2019, 7, 1388. DOI: 10.1039/c8tc05162c

144. Yuxin Duan, Huili Ma, Haiyan Tian, Jing Liu, Xuebin Deng, Qian Peng*, Yongqiang Dong*, Construction of a Luminogen Exhibiting High Contrast and Multicolored Emission Switching through Combination of a Bulky Conjugation Core and Tolyl Groups, Chem. Asian J. 2019, 14, 864-870. DOI: 10.1002/asia.201801608

143. Dihong Liu, Zuobang Sun, Zhenghua Zhao, Qian Peng*, Cuihua Zhao*, 1’-Binaphthyl Consisting of Two Donor–p–Acceptor Subunits: A General Skeleton for Temperature-Dependent Dual Fluorescence, Chemistry - A European Journal 2019, 25, 10179–10187.

142. Jialiang Ma, Qian Peng*, Cuihua Zhao*, Circularly polarized luminescence switching in small organic molecules, Chemistry - A European Journal 2019, 25(68), 15441-15454. DOI: 10.1002/chem.201903252

141. Xiaoyan Zheng*, Dong Wang,* Wenhan Xu, Siqin Cao, Qian Peng*, Ben Zhong Tang* Charge control of fluorescent probes to selectively target the cell membrane or mitochondria: theoretical prediction and experimental validation Materials Horizons 2019, 6, 2016, 10.1039/C9MH00906J.

140. Huili Ma, Hongde Yu, Qian Peng*, Zhongfu An, Dong Wang, and Zhigang Shuai*, Hydrogen Bonding-Induced Morphology Dependence of Long-Lived Organic Room-Temperature Phosphorescence: A Computational Study, The Journal of Physical Chemistry Letters 2019, 10, 6948−6954. DOI: 10.1021/acs.jpclett.9b02568

139. Shiyun Lin, Qian Peng*, Qi Ou, Zhigang Shuai*, Strong Solid-State Fluorescence Induced by Restriction of the Coordinate Bond Bending in Two-Coordinate Copper(I)-Carbene Complexes, Inorg. Chem. 2019, 58(21), 14403-14409. DOI: 10.1021/acs.inorgchem.9b01705

138. Bowen Li, Yanbin Gong, Lu Wang, Hang Lin, Qianqian Li, Fengyun Guo, Zhen Li*, Qian Peng*, Zhigang Shuai, Liancheng Zhao, Yong Zhang*, Highly Efficient Organic Room-Temperature Phosphorescent Luminophores through Tuning Triplet States and Spin-Orbit Coupling with Incorporation of a Secondary Group. The Journal of Physical Chemistry Letters 2019, 10(22), 7141-7147. DOI: 10.1021/acs.jpclett.9b02885

137. Yujie Tu#, Junkai Liu#, Haoke Zhang, Qian Peng, Jacky W. Y. Lam, and Ben Zhong Tang*, Restriction of Access to the Dark State: A New Mechanistic Model for Heteroatom-Containing AIE Systems, Angewandte Chemie International Edition 2019, 58(42), 14911-14914. DOI: 10.1002/anie.201907522

136. Zhaofei Chai, Jinfeng Wang, Yujun Xie, Peixuan Lin, Hao Li, Kai Chang, Ting Xu, Anyi Mei, Qian Peng, Mingkui Wang, Hongwei Han, Qianqian Li*, Zhen Li* Modulation of Acceptor Position in Organic Sensitizers: The Optimization of Intramolecular and Interfacial Charge Transfer Processes, ACS Applied Materials & Interfaces 2019, 11(31), 27648-2765. DOI: 10.1021/acsami.9b03428

135. Yujun Xie, Yanbin Gong, Mengmeng Han, Fengyuan Zhang, Qian Peng, Guohua Xie*, Zhen Li*, Tetraphenylcyclopentadiene-Based Hyperbranched Polymers: Convenient Syntheses from One Pot “A(4)+B-2” Polymerization and High External Quantum Yield up to 9.74% in OLED Devices, Macromolecules 2019, 52(3), 896-903. DOI: 10.1021/acs.macromol.8b02051

134. Haoke Zhang, Junkai Liu, Lili Du, Chao Ma, Nelson L. C. Leung, Yingli Niu, Anjun Qin, Jingzhi Sun, Qian Peng, Herman H. Y. Sung, Ian D. Williams, Ryan T. K. Kwok, Jacky W. Y. Lam, Kam Sing Wong, David Lee Phillips, Ben Zhong Tang*, Drawing a clear mechanistic picture for the aggregation-induced emission process, Materials Chemistry Frontiers 2019, 3(6), 1143-1150. DOI: 10.1039/c9qm00156e

2018

133. Weijun Zhao#, Zikai He#*, Qian Peng*, Jacky W.Y. Lam, Huili Ma, Zijie Qiu, Yuncong Chen, Zheng Zhao, Zhigang Shuai, Yongqiang Dong*, Ben Zhong Tang*, Highly sensitive switching of solid-state luminescence by controlling intersystem crossing, Nature Communications 2018, 9, 3044. DOI: 10.1038/s41467-018-05476-y

132. Yu Xiong#, Zheng Zhao#,Weijun Zhao, Huili Ma, Qian Peng*, Zikai He, Xuepeng Zhang, Yuncong Chen, Xuewen He, Jacky W. Y. Lam, and Ben Zhong Tang*, Designing Efficient and Ultralong Pure Organic Room-Temperature Phosphorescent Materials by Structural Isomerism, Angewandte Chemie International Edition 2018, 57, 7997-8001.

131. Xu Zhang, Denis Jacquemin, Qian Peng*, Zhigang Shuai*, and Daniel Escudero*, General Approach to Compute Phosphorescent OLED Efficiency. The Journal of Physical Chemistry C, 2018, 122, 6340–6347. DOI: 10.1021/acs.jpcc.8b00831

130. Yingli Niu#, Wenqiang Li#, Qian Peng*, Hua Geng, Yuanping Yi, Linjun Wang, Guangjun Nan, Dong Wang and Zhigang Shuai*, MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a Software Package for Predicting the Luminescent Properties and Mobility of Organic Functional Materials, Molecular Physics, 2018, 116, 1078-1090. DOI: 10.1080/00268976.2017.1402966

129. Suzhi Cai, Huifang Shi, Dan Tian, Huili Ma, Zhichao Cheng, Qi Wu, Mingxing Gu, Ling Huang, Zhongfu An*, Qian Peng*, Wei Huang*, Enhancing Ultralong Organic Phosphorescence by Effective π-Type Halogen Bonding. Advanced Functional Materials 2018, 28(9), 1705045. DOI: 10.1002/adfm.201705045.

128. Lei Yang, Pan Ye, Wenqiang Li, Weijie Zhang, Qian Guan, Chen Ye, Tao Dong, Xiaoxi Wu, Weijun Zhao, Xinggui Gu, Qian Peng*, Ben Zhong Tang*, Hui Huang*, Uncommon Aggregation-Induced Emission Molecular Materials with Highly Planar Conformations, Advanced Optical Materials 2018, 1701394.

127. Jen-Shyang Ni, Haixiang Liu, Junkai Liu, Meijiang Jiang, Zheng Zhao, Yuncong, Chen, Ryan T. K. Kwok, Jacky W. Y. Lam, Qian Peng*, Ben Zhong Tang*, The unusual aggregation-induced emission of coplanar organoboron isomers and their lipid droplet-specific applications. Materials Chemistry Frontiers 2018, 2 (8), 1498-1507. DOI: 10.1039/c8qm00184g

126. Qiuhong Cui, Qian Peng, Yi Luo*, Yuqian Jiang, Yongli Yan, Cong Wei, Zhigang Shuai, Cheng Sun, Jiannian Yao and Yongsheng Zhao*，Asymmetric photon transport in organic semiconductor nanowires through electrically controlled exciton diffusion. Science Advances, 2018, 4(3), 9861. DOI: 10.1126/sciadv.aap9861

125. Jianguo Wang, Xinggui Gu*, Huili Ma, Qian Peng, Xiaobo Huang, Xiaoyan Zheng, Simon H. P. Sung, Guogang Shan, Jacky W. Y. Lam, Zhigang Shuai, Ben Zhong Tang*, A facile strategy for realizing room temperature phosphorescence and single molecule white light emission, Nature Communications 2018, 9, 2963. DOI: 10.1038/s41467-018-05298-y.

124. Jie Yang, Xu Zhen, Bin Wang, Xuming Gao, Zichun Ren, Jiaqiang Wang, Yujun Xie, Jianrong Li, Qian Peng, Kanyi Pu,* Zhen Li,* The influence of the molecular packing on the room temperature phosphorescence of purely organic luminogens, Nature Communications, 2018, 9, 840, DOI: 10.1038/s41467-018-03236-6.

123. Yanbin Gong, Pan Zhang, Yarong Gu, Jiaqiang Wang, Mengmeng Han, Cheng Chen, Xuejun Zhan, Zongliang Xie, Bo Zou, Qian Peng, Zhenguo Chi, Zhen Li*, The Influence of Molecular Packing on the Emissive Behavior of Pyrene Derivatives: Mechanoluminescence and Mechanochromism, Advanced Optical Materials 2018, 6, 1800198. DOI: 10.1002/adom.201800198

122. Luyi Zong, Hequn Zhang, Yaqin Li, Yanbin Gong, Dongyu Li, Jiaqiang Wang, Zhe Wang, Yujun Xie, Mengmeng Han, Qian Peng, Xuefeng Li, Jinfeng Dong, Jun Qian,* Qianqian Li, * Zhen Li,* Tunable Aggregation-Induced Emission Nanoparticles by Varying Isolation Groups in Perylene Diimide Derivatives and Application in Three-Photon Fluorescence Bioimaging, ACS nano 2018, 12, 9532-9540, DOI: 10.1021/acsnano.8b05090.

121. Lulu Fu, Hua Geng, Guo Wang, Yu‑Ai Duan, Yun Geng, Qian Peng, Rui Zhu, Tiantian Xiao, Wen Wang, Yi Liao, Effect of electron‑withdrawing terminal group on BDT‑based donor materials for organic solar cells: a theoretical investigation, Theoretical Chemistry Accounts, 2018, 137, 63.

120. Jie Yang, Qingxun Guo, Jiaqiang Wang, Zichun Ren, Jingxi Chen, Qian Peng, Dongge Ma,* Zhen Li,* Rational Molecular Design for Efficient Exciton Harvesting, and Deep-Blue OLED Application, Adv. Optical. Mater. 2018, 6(15), 1800342.

119. Fan Liu, Jin Tu, Xiaorui Wang, Jiaqiang Wang, Yanbing Gong, Mengmeng Han, Xianxi Dang, Qiuyan Liao, Qian Peng, Qianqian Li, Zhen Li,* Opposite mechanoluminescence behavior of two isomers with different linkage positions, Chemical Communications, 2018, 54(44), 5598-5601, DOI: 10.1039/c8cc03083a.

118. Luyi Zong, Yanbin Gong, Yun Yu, Yujun Xie, Guohua Xie*, Qian Peng, Qianqian Li*, Zhen Li*, New perylene diimide derivatives: stable red emission, adjustable property from ACQ to AIE, and good device performance with an EQE value of 4.93%, Sci. Bulletin 2018, 63(2), 108-116. DOI: 10.1016/j.scib.2017.10.021.

117. Pengyu Chen, Guangchao Liu, Huanyu Zhang, Meng Jin, Mengmeng Han, Ziyao Cheng, Qian Peng, Qianqian Li, Zhen Li*, A rigid ringlike molecule: large second-order nonlinear optical performance, good temporal and thermal stability, and ideal spherical structure conforming to the ‘‘site isolation’’ principle, Journal of Materials Chemistry C, 2018, 6, 6784-6791. DOI: 10.1039/c8tc01598h

116. Pengyu Chen, Huanyu Zhang, Mengmeng Han, Ziyao Cheng, Qian Peng, Qianqian Li, Zhen Li*, Janus molecules: large second-order nonlinear optical performance, good temporal stability, excellent thermal stability and spherical structure with optimized dendrimer structure, Materials Chemistry Frontiers, 2018, 2(7), 1374-1382. DOI: 10.1039/c8qm00128f

115. Xiaohong Chen, Weijian Luo, Huili Ma, Qian Peng, Wang Zhang Yuan*, Yongming Zhang*, Prevalent intrinsic emission from nonaromatic amino acids and poly(amino acids), Science China Chemistry, 2018, 61, 352-359. DOI: 10.1007/s11426-017-9114-4

114. Ruihong Duan, Qian Peng, Xingxing Shen, Guangchao Han, Yuan Guo, Yan Zeng, Yuanping Yi*, Decay of the Lowest Triplet State in Singlet-Fission Molecular Materials: A case Studey on Quinoidal Bithiophenes.J Phys. Chem. C, 2018, 122(7), 3748-3755. DOI: 10.1021/acs.jpcc.7b11646

113. Manman Fang, Jie Yang, Xueqin Xiang, Yujun Xie, Yongqiang Dong, Qian Peng, Qianqian Li, Zhen Li*, Unexpected room-temperature phosphorescence from a non-aromatic, low molecular weight, pure organic molecule through the intermolecular hydrogen bond, Materials Chemistry Frontiers 2018, 2(11), 2124-2129. DOI: 10.1039/c8qm00396c

2017

112. Qian Peng, Di Fan, Ruihong Duan, Yuanping Yi*, Yingli Niu, Dong Wang, and Zhigang Shuai*, Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule. The Journal of Physical Chemistry C, 2017, 121, 13448-13456. DOI: 10.1021/acs.jpcc.7b00692

111. Zikai He, Weijun Zhao, Jacky W. Y. Lam, Qian Peng*, Huili Ma, Guodong Liang, Zhigang Shuai & Ben Zhong Tang*, White Light Emission from a Single Organic Molecule with Dual Phosphorescence at Room Temperature, Nature Communications, 2017, 8, 416. DOI: 10.1038/s41467-017-00362-5

110. Zhigang Shuai* and Qian Peng*, Organic Light-emitting Diodes: Theoretical Understanding of Highly Efficient Materials and Development of Computational Methodology. Natl. Sci. Rev., 2017, 4, 224-239. DOI: 10.1093/nsr/nww024

109. Wenqiang Li, Qian Peng*, Huili Ma, Jin Wen, Jing Ma, Linda A. Peteanu, and Zhigang Shuai*. Theoretical Investigations on the Roles of Intramolecular Structure Distortion versus Irregular Intermolecular Packing in Optical Spectra of 6T Nanoparticles. Chemistry of Materials, 2017, 29(6): 2513–2520. DOI: 10.1021/acs.chemmater.6b04210

108. Wenqiang Li$, Lili Zhu$, Qiang Shi, Jiajun Ren, Qian Peng*, Zhigang Shuai*, Excitonic Coupling Effect on the Nonradiative Decay Rate in Molecular Aggregates: Formalism and Application. Chemical Physics Letters 2017, 683, 507-514. DOI: 10.1016/j.cplett.2017.03.077

107. Wenwen Luo, Han Nie, Bairong He, Zujin Zhao,* Qian Peng,* and Ben Zhong Tang*, Spectroscopic and Theoretical Characterization of Through-Space Conjugation of Foldamers with a Tetraphenylethene Hinge, Chemistry - A European Journal 2017, 23, 1-9.

106. Junkai Liu, Lingxiang Pan, Qian Peng,* and Anjun Qin,* Tetraphenylpyrimidine-Based AIEgens: Facile Preparation, Theoretical Investigation and Practical Application, Molecules 2017, 22, 1679;. DOI: 10.3390/molecules22101679.

105. Jiajun Ren, Qian Peng, Xu Zhang, Yuanping Yi, and Zhigang Shuai*, Role of the Dark 2Ag State in Donor–Acceptor Copolymers as a Pathway for Singlet Fission: A DMRG Study. The Journal of Physical Chemistry Letters, 2017, 8, 2175-2181. DOI: 10.1021/acs.jpclett.7b00656

104. Liguo Jiang$, Siqin Cao$, Peter Pak-Hang Cheung, Xiaoyan Zheng, Chris Wai Tung Leung, Qian Peng, Zhigang Shuai, Ben Zhong Tang, Shuhuai Yao*, Xuhui Huang*, Real-time monitoring of hydrophobic aggregation reveals a critical role of cooperativity in hydrophobic effect, Nature Communications, 2017, 8, 15639. DOI: 10.1038/ncomms15639

103. Meijuan Jiang, Zikai He,* Yilin Zhang, Herman H. Y. Sung, Jacky W. Y. Lam, Qian Peng, Yongli Yan, Kam Sing Wong, Ian D. Williams, Yongsheng Zhao, Ben Zhong Tang, Development of benzylidene-methyloxazolone based AIEgens and decipherment of their working mechanism, Journal of Materials Chemistry C, 2017, 5, 7191-7199. DOI: 10.1039/c7tc02582c

102. Yujun Xie, Yuwei Ge, Qian Peng, Conggang Li,* Qianqian Li, and Zhen Li*, “How the Molecular Packing Affects the Room Temperature Phosphorescence in Pure Organic Compounds: the Ingeniously Molecular Design, Detailed Crystal Analysis, and Rational Theoretical Calculations”, Advanced Materials 2017, 29, 1606829. DOI: 10.1002/adma.201606829

101. Jie Yang, Zichun Ren, Zongliang Xie, Can Wang, Yujun Xie, Qian Peng, Zhenguo Chi, Qianqian Li, and Zhen Li*, “AIEgen with Fluorescence–Phosphorescence Dual Mechanoluminescence at Room Temperature”, Angewandte Chemie International Edition 2017, 56, 880-884. DOI: 10.1002/anie.201610453

100. Jie Yang, Xuming Gao, Zongliang Xie, Yanbin Gong, Manman Fang, Qian Peng, Zhenguo Chi, and Zhen Li*, Elucidating the Excited State of Mechanoluminescence in Organic Luminogens with Room-Temperature Phosphorescence, Angewandte Chemie International Edition 2017, 56 (48),15299-15303. DOI: 10.1002/anie.201708119

99. Runli Tang, Shengmin Zhou, Ziyao Cheng, Gui Yu, Qian Peng, Huiyi Zeng, Guocong Guo, Qianqian Li, and Zhen Li*, Janus second-order Nonlinear Optical Dendrimers: the Controllable Molecular Topology, and the corresponding Largely Enhanced Performance, Chemical Science, 2017, 8, 340-347. DOI: 10.1039/c6sc02956f

98. Can Wang,† Zhiyang Liu,† Mengshu Li, Yujun Xie, Bingshi Li, Shuo Wang, Shan Xue, Qian Peng, Bin Chen, Zujin Zhao, Qianqian Li, Ziyi Ge,* and Zhen Li*, “The Marriage of AIE and Interface Engineering: Convenient Synthesis and Enhanced Photovoltaic Performance”, Chemical Science, 2017, 8, 3750-3758. DOI: 10.1039/C6SC05648B.

97. Yujun Xie, Jin Tu, Tianqi Zhang, Jiaqiang Wang, Zongliang Xie, Zhenguo Chi, Qian Peng, and Zhen Li*, “Mechanoluminescence from pure hydrocarbon AIEgen”, Chemical Communications, 2017, 53, 11330-11333. DOI: 10.1039/c7cc04663d

96. Jie Yang,† Qingxun Guo,† Zichun Ren, Xuming Gao, Qian Peng, Qianqian Li, Dongge Ma* and Zhen Li*, “New sight on intramolecular conjugation in the design of efficient blue materials: from the control of emission to absorption”, Journal of Materials Chemistry C, 2017, 5, 6185-6192.

95. Jie Yang, Zichun Ren, Bin Chen, Manman Fang, Zujin Zhao, Qian Peng, Ben Zhong Tang, and Zhen Li*, “Three polymorphs of one luminogen: How the molecular packing affects the RTP and AIE properties?”, Journal of Materials Chemistry C, 2017, 5, 9242-9246. DOI: 10.1039/c7tc03656f

94. Manman Fang, Jie Yang, Qiuyan Liao, Yanbin Gong, Zongliang Xie, Zhenguo Chi, Qian Peng, Qianqian Li and Zhen Li*, “Triphenylamine Derivatives: Different Molecular Packing, and the Corresponding Mechanoluminescent or Mechanochromism Property”, Journal of Materials Chemistry C, 2017, 5, 9879-9885. DOI: 10.1039/c7tc03641h

93. Jie Yang , Le Li, Yun Yu, Zichun Ren, Qian Peng, Shanghui Ye,* Qianqian Li and Zhen Li*, Blue pyrene-based AIEgens: inhibited intermolecular π-π stacking through the introduction of substituents with controllable intramolecular conjugation, and high external quantum efficiencies up to 3.46% in non-doped OLEDs, Materials Chemistry Frontiers, 2017, 1, 91-99. DOI: 10.1039/c6qm00014b

92. Xuejun Zhan, Ji Zhang, Yanbin Gong, Sheng Tang, Jin Tu, Yujun Xie, Qian Peng, Gui Yu,* and Zhen Li*, “Alkyl chain engineering of pyrene fused perylene diimides: impact on the transport ability, and microfibers self-assembly”, Materials Chemistry Frontiers, 2017, 1, 2341-2348.

91. Xuejun Zhan, Wentao Xiong, Yanbin Gong, Tao Liu, Yujun Xie, Qian Peng, Yanming Sun*, and Zhen Li*, “Pyrene-Fused Perylene Diimides: New Building Blocks to Construct Non-Fullerene Acceptors with Extremely High Open-Circuit Voltages up to 1.26 V”, Solar RRL, 2017, 1, 1700123.

90. Jun Ding, Huiyang Li, Yujun Xie, Qian Peng, Qianqian Li, and Zhen Li*, “Reaction-Based Conjugated Polymer Fluorescent Probe for Mercury (II): Good Sensing Performance with “Turn-on” Signal Output”, Polymer Chemistry, 2017, 8, 2221-2226. DOI: 10.1039/c7py00035a

89. Luyi Zong, Can Wang, Yuchen Song, Yujun Xie, Pan Zhang, Qian Peng, Qianqian Li* and Zhen Li*, “A Dual-Function Probe Based on Naphthalene Diimide for Fluorescent Recognition of Hg2+ and Colorimetric Detection of Cu2+”, Sensors & Actuators: B. Chemical, 2017, 252, 1105-1111. DOI: 10.1016/j.snb.2017.07.124

88. Wangzhang Yuan*, Xin Bin, Gan Chen, Zihan He, Jun Liu, Huili Ma, Qian Peng, Bingwu Wei, Yongyang, Gong, Yawei Lu, Gufeng He*, Yongming Chen*, “Achieving Hybridized Local and Charge-Transfer Excited State and Excellent OLED Performance Through Facile Doping", Advanced Optical Materials 2017, 5, 1700466.

87. Xiaobiao Dong, Guanxin Zhang,* Jinbiao Shi, Yuancheng Wang, Ming Wang, Qian Peng and Deqing Zhang*, A highly selective fluorescence turn-on detection of ClO- with 1-methyl-1,2-dihydropyridine-2-thione unit modified tetraphenylethylene, Chemical Communications, 2017, 53 (85), 11654-11657. DOI: 10.1039/c7cc07092f

86. Xue You, Huili Ma, Yuancheng Wang, Guanxin Zhang,* Qian Peng, Libing Liu, Shu Wang, and Deqing Zhang*, Pyridinium-Substituted TetraphenylethyleneEntailing Alkyne Moiety: Enhancement of Photosensitizing Efficiency and Antimicrobial Activity, Chem. Asian J. 2017, 12,1013 –1019.

85. Jie Yang, Jianwen Qin, Zichun Ren, Qian Peng, Guohua Xie,* and Zhen Li,* Pyrene-Based Blue AIEgen: Enhanced Hole Mobility and Good EL Performance in Solution-Processed OLEDs, Molecules 2017, 22, 2144. DOI: 10.3390/molecules22122144

84. Ji Yang, Yuting Gao, Tao Jiang, Wen Liu, Chenchen Liu, Niannian Lu, Bo Li, Ju Mei,* Qian Peng and Jianli Hua*, Substituent effects on the aggregation-induced emission and two-photon absorption properties of triphenylamine–dibenzo[a,c]phenazine adducts, Materials Chemistry Frontiers, 2017, 1, 1396. DOI: 10.1039/c7qm00024c

83. Han Nie, Kun Hu, Yuanjing Cai, Qian Peng, Zujin Zhao, Rongrong Hu, Junwu Chen, Shijian Su, Anjun Qin*, Ben Zhong Tang*, Tetraphenylfuran: aggregation-induced emission or aggregation-caused quenching? Materials Chemistry Frontiers, 2017, 1(6), 1125-1129. DOI: 10.1039/c6qm00343e

2016

82. Tian Zhang, Qian Peng*, Changyun Quan, Han Nie, Yingli Niu, Yujun Xie, Zujin Zhao, Benzhong Tang, Zhigang Shuai*, Using the isotope effect to probe an aggregation induced emission mechanism: theoretical prediction and experimental validation Chemical Science, 2016, 7, 5573-5580. DOI: 10.1039/c6sc00839a

81. Xiaoyan Zheng, Qian Peng*, Lizhe Zhu, Yujun Xie, Xuhui Huang*, Zhigang Shuai*, Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study, Nanoscale, 2016, 8, 15173-15180. DOI: 10.1039/c6nr03599j

80. Huili Ma, Wen Shi, Jiajun Ren, Wenqiang Li, Qian Peng*, Zhigang Shuai*, Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations, The Journal of Physical Chemistry Letters 2016, 7, 2893-2898. DOI: 10.1021/acs.jpclett.6b01156

79. Weijun Zhao, Zikai He, Jacky W. Y. Lam, Qian Peng*, Huili Ma, Zhigang Shuai. Gongxun Bai, Jianhua Hao, Benzhong Tang*, Rational Molecular Design for Achieving Persistent and Efficient Pure Organic Room-Temperature Phosphorescence, Chem, 2016, 1, 592-602. DOI: 10.1016/j.chempr.2016.08.010

78. Qian Peng, Qinghua Shi, Yingli Niu, Yuanping Yi*, Shaorui Sun, Wenqiang Li, Zhigang Shuai*, Understanding the Efficiency Drooping of the Deep Blue Organometallic Phosphors: A Computational Study of Radiative and Non-Radiative Decay Rates for Triplets, Journal of Materials Chemistry C 2016, 4, 6829. DOI: 10.1039/c6tc00858e

77. Yuewei Zhang, Huili Ma, Shipan Wang, Zhiqiang Li, Kaiqi Ye, Jingying Zhang, Yu Liu*, Qian Peng*, Yue Wang*, Supramolecular Structure-Dependent Thermally-Activated Delayed Fluorescence (TADF) Properties of Organic Polymorphs, The Journal of Physical Chemistry C, 2016, 120, 19759-19767. DOI: 10.1021/acs.jpcc.6b05537

76. Wenqiang Li, Qian Peng*, Yujun Xie, Tian Zhang, Zhigang Shuai*, Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates, Acta Chim Sinica, 2016, 74, 902-909. DOI: 10.6023/a16080452

75. Yuqian Jiang, Xinxin Zhong, Wen Shi, Qian Peng, Hua Geng, Yi Zhao*, Zhigang Shuai*, Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors. Nanoscale Horizons, 2016, 1, 53-59. DOI: 10.1039/c5nh00054h

74. Jesse Roose, Anakin Chun Sing Leung, Jia Wang, Qian Peng, Herman H.-Y. Sung, Ian Duncan Williams, Benzhong Tang*, A colour-tunable chiral AIEgen: reversible coordination, enantiomer discrimination and morphology visualization Chemical Science 2016, 7, 6106-6114. DOI: 10.1039/c6sc01614f

73. Yajing Liu, Jacky W. Y. Lam, Xiaoyan Zheng, Qian Peng, Ryan T. K. Kwok, Herman H. Y. Sung, Ian D. Williams, Benzhong Tang*, Aggregation-Induced Emission and Photocyclization of Poly(hexaphenyl-1,3-butadiene)s Synthesized from “1 + 2” Polycoupling of Internal Alkynes and Arylboronic Acids, Macromolecules 2016, 49, 5817-5830. DOI: 10.1021/acs.macromol.6b01148

72. Zhaofei Chai, Sushu Wan, Cheng Zhong, Ting Xu, Manman Fang, Jinfeng Wang, Yujun Xie, Yu Zhang, Anyi Mei, Hongwei Han, Qian Peng, Qianqian Li*, Zhen Li*,Conjugated or Broken: The Introduction of Isolation Spacer ahead of the Anchoring Moiety and the Improved Device Performance, ACS Applied Materials & Interfaces, 2016, 8, 28652-28662. DOI: 10.1021/acsami.6b10030

71. Zhenyi Yu, Yishi Wu*, Qian Peng, Chunlin Sun, Jianwei Chen, Jiannian Yao, Hongbing Fu*, Accessing the Triplet State in Heavy-Atom-Free Perylene Diimides, Chemistry - A European Journal, 2016, 22, 4717-4722.

70. Xuejun Zhan#, Zhongbin Wu#, Yuxuan Lin, Yujun Xie, Qian Peng, Qianqian Li, Dongge Ma*, Zhen Li*, Benzene-cored AIEgens for deep-blue OLEDs: high performance without hole-transporting layers, and unexpected excellent host for orange emission as a side-effect, Chemical Science 2016, 7, 4355-4363. DOI: 10.1039/c6sc00559d

69. Jie Yang#, Qingxun Guo#, Xiaodong Wen, Xuming Gao, Qian Peng, Qianqian Li, Dongge Ma*, Zhen Li*, Pyrene-based blue AIEgens: tunable intramolecular conjugation, good hole mobility and reversible mechanochromism Journal of Materials Chemistry C, 2016, 4, 8506-8513. DOI: 10.1039/c6tc02533a

68. Xuejun Zhan, Min Yang, Lei Yuan, Yanbin Gong, Yujun Xie, Qian Peng, Shanghui Ye*, Qianqian Li, Zhen Li*, Prying into the limit of CIE value for TPE-based blue AIEgens in organic light-emitting diodes, Dyes and Pigments, 2016, 128, 60-67. May 2016. DOI: 10.1016/j.dyepig.2016.01.001

67. Zhijun Ruan, Le Li, Can Wang, Yujun Xie, Quanyuan Hu, Qian Peng, Shanghui Ye*, Qianqian Li, Zhen Li*, Tetraphenylcyclopentadiene Derivatives: Aggregation-Induced Emission, Adjustable Luminescence from Green to Blue, Efficient Undoped OLED Performance and Good Mechanochromic Properties, Small, 2016, 12(47): 6623~6632. 21.12.2016. DOI: 10.1002/smll.201602285

2015

66. Di Fan, Yuanping Yi, Zhendong Li, Wenjian Liu, Qian Peng*, Zhigang Shuai*, Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer, The Journal of Physical Chemistry A, 2015, 119(21), 5233–5240. DOI: 10.1021/jp5099409

65. Fan Bu, Ruihong Duan, Yujun Xie, Yuanping Yi, Qian Peng*, Rongrong Hu, Anjun Qin, Zujin Zhao*, Ben Zhong Tang*, Unusual Aggregation-Induced Emission of a Coumarin Derivative as a Result of the Restriction of an Intramolecular Twisting Motion, Angewandte Chemie International Edition 2015, 54, 14492-14497. DOI: 10.1002/anie.201506782.

64. Tian Zhang#, Huili Ma#, Yingli Niu, Wenqiang Li, Dong Wang, Qian Peng*, Zhigang Shuai*, Wanzhen Liang, Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal, The Journal of Physical Chemistry C, 2015, 119(9), 5040-5047. DOI: 10.1021/acs.jpcc.5b01323

63. Yujun Xie, Tian Zhang, Zhen Li, Qian Peng*, Yuanping Yi, Zhigang Shuai*, Influences of extent of conjugation on the aggregation - induced emission quantum efficiency in silole derivatives - A computational study, Chemistry – An Asian Journal, 2015, 10(10), 2154-2161. DOI: 10.1002/asia.201500303

62. Cheng Fang, Yujun Xie, Martin R. Johnston, Yinlan Ruan, Ben Zhong Tang*, Qian Peng*, Youhong Tang*, SERS and NMR Studies of Typical Aggregation-Induced Emission Molecules, The Journal of Physical Chemistry A, 2015, 119 (29), 8049–8054. DOI: 10.1021/acs.jpca.5b05478

61. Yuqian Jiang, Qian Peng, Hua Geng, Huili Ma, Zhigang Shuai*, Negative isotope effect for charge transport in acenes and derivatives – a theoretical conclusion, Physical Chemistry Chemical Physics, 2015, 17, 3273-3280. DOI: 10.1039/c4cp04826a

60. Yongyang Gong, Lifang Zhao, Qian Peng, Di Fan, Wangzhang Yuan,* Yongming Zhang*, Ben Zhong Tang, Crystallization-induced dual emission from metal- and heavy atom-free aromatic acids and esters, Chemical Science, 2015, 6, 4438-4444. DOI: 10.1039/c5sc00253b.

59. Xinggui Gu, Engui Zhao, Jacky W. Y. Lam, Qian Peng, Yujun Xie, Yilin Zhang, Kam Sing Wong, Herman H. Y. Sung, Ian D. Williams, Ben Zhong Tang*, Mitochondrion-Specific Live-Cell Bioprobe Operated in a Fluorescence Turn-On Manner and a Well-Designed Photoactivatable Mechanism, Advanced Materials 2015, 27, 7093-7100. DOI: 10.1002/adma.201503751

58. Yongyang Gong, Gan Chen, Qian Peng, Wangzhang Yuan*, Yujun Xie, Shuhong Li, Yongming Zhang*, Ben Zhong Tang*, Achieving Persistent Room Temperature Phosphorescence and Remarkable Mechanochromism from Pure Organic Luminogens, Advanced Materials, 2015, 27 (40), 6195-6201. DOI: 10.1002/adma.201502442

57. Jie Yang, Ning Sun, Jing Huang, Qianqian Li, Qian Peng, Xi Tang, Yongqiang Dong, Dongge Ma*, Zhen Li*, New AIEgens containing tetraphenylethene and silole moieties: tunable intramolecular conjugation, aggregation-induced emission characteristics and good device performance, Journal of Materials Chemistry C, 2015, 3, 2624-2631. DOI: 10.1039/c4tc02631d.

56. Gan Chen, Wenbo Li, Tianru Zhou, Qian Peng, Di Zhai, Hongxiang Li, Wangzhang Yuan*, Yongming Zhang*, Ben Zhong Tang*，Conjugation-Induced Rigidity in Twisting Molecules: Filling the Gap Between Aggregation-Caused Quenching and Aggregation-Induced Emission, Advanced Materials 2015, 27, 4496-4501. DOI: 10.1002/adma.201501981

55. Jun Ding, Huiyang Li, Can Wang, Jie Yang, Yujun Xie, Qian Peng, Qianqian Li*, Zhen Li*,“Turn-On”Fluorescent Probe for Mercury(II): High Selectivity and Sensitivity and New Design Approach by the Adjustment of the p-Bridge, ACS Applied Materials & Interfaces, 2015, 7, 11369-11376. DOI: 10.1021/acsami.5b01800

54. Jie Yang, Jing Huang, Ning Sun, Qian Peng, Qianqian Li*, Dongge Ma*, Zhen Li*, Twist versus Linkage Mode: Which One is Better for the Construction of Blue Luminogens with AIE Properties? Chem. -A Eur. J., 2015, 21, 6862-6868. DOI: 10.1002/chem.201406190

53. Xuejun Zhan, Zhongbin Wu, Yuxuan Lin, Sheng Tang, Jie Yang, Jie Hu, Qian Peng, Dongge Ma*, Qianqian Li, Zhen Li*, New AIEgens containing dibenzothiophene-S,S- dioxide and tetraphenylethene moieties: similar structures but very different hole/electron transport properties, Journal of Materials Chemistry C 2015, 3(23),5903-5909. DOI: 10.1039/c5tc01028d.

52. Runli Tang, Shengmin Zhou, Wendi Xiang, Yujun Xie, Hong Chen, Qian Peng, Gui Yu, Binwen Liu, Huiyi Zeng, Qianqian Li, Zhen Li*, New ‘‘X-type’’ second-order nonlinear optical (NLO) dendrimers: fewer chromophore moieties and high NLO effects, Journal of Materials Chemistry C, 2015, 3, 4545-4552. DOI: 10.1039/c5tc00182j.

51. Xuejun Zhan, Ji Zhang, Sheng Tang, Yuxuan Lin, Min Zhao, Jie Yang, Hao-Li Zhang*, Qian Peng, Gui Yu*, Zhen Li*, Pyrene fused perylene diimides: synthesis, characterization and applications in organic field-effect transistors and optical limiting with high performance, Chemical Communications, 2015, 51(33), 7156-7159. DOI: 10.1039/c5cc00966a.

50. Wei Yao，Guangchao Han, Fu Huang, Manman Chu, Qian Peng, Fengqin Hu, Yuanping Yi, Hua Jiang, Jiannian Yao, Yongsheng Zhao, "H"-like Organic Nanowire Heterojunctions Constructed from Cooperative Molecular Assembly for Photonic Applications. Advanced Science.，2015, 2 (11), 1500130. DOI: 10.1002/advs.201500130

49. Chen Wang, Qingwen Xu, Weining Zhang, Qian Peng, Cuihua Zhao*, Charge-Transfer Emission in Organoboron-Based Biphenyls: Effect of Substitution Position and Conformation, J. Org. Chem 2015, 80(21), 10914-10924. DOI: 10.1021/acs.joc.5b02038

48. Xuejun Zhan, Ning Sun, Zhongbin Wu, Jin Tu, Lei Yuan, Xi Tang, Yujun Xie, Qian Peng, Yongqiang Dong, Qianqian Li, Dongge Ma*, Zhen Li*, Polyphenylbenzene as a Platform for Deep-Blue OLEDs: Aggregation Enhanced Emission and High External Quantum Efficiency of 3.98%, Chemistry of Materials, 2015, 27, 1847-1854. DOI: 10.1021/acs.chemmater.5b00094

47. Fan Bu, Erjing Wang, Qian Peng, Rongrong Hu, Anjun Qin, Zujin Zhao*, Ben Zhong Tang*, Structural and Theoretical Insights into the AIE Attributes of Phosphindole Oxide: The Balance Between Rigidity and Flexibility, Chemistry - A European Journal 2015, 21, 4440-4449. DOI: 10.1002/chem.201405902

2014

46. Zhigang Shuai*, Qian Peng*, Excited states structure and processes: Understanding organic light-emitting diodes at the molecular level, Physics Reports, 2014, 537, 123-156. DOI: 10.1016/j.physrep.2013.12.002

45. Qunyan Wu#, Tian Zhang#, Qian Peng*, Dong Wang, Zhigang Shuai*, Aggregation Induced Blue-Shifted Emission - the Molecular Picture from a QM/MM Study, Physical Chemistry Chemical Physics, 2014, 16, 5545-5552. DOI: 10.1039/c3cp54910k

44. Tian Zhang, Yuqiang Jiang, Yingli Niu, Qian Peng*, Zhigang Shuai*, Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study, The Journal of Physical Chemistry A, 2014, 118, 9094–9104. DOI: 10.1021/jp5021017

43. Zhigang Shuai*, Dong Wang, Qian Peng, Hua Geng, Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials, Accounts of Chemical Research 2014, 47(11), 3301-3309. DOI: 10.1021/ar400306k

42. Xing Gao, Hua Geng, Qian Peng, Jiajun Ren, Yuanping Yi, Dong Wang, and Zhigang Shuai*, Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers, The Journal of Physical Chemistry C 2014, 118(13), 6631-6640. DOI: 10.1021/jp412782n

41. Yuqian Jiang, Hua Geng, Wen Shi, Qian Peng, Xiaoyan Zheng, Zhigang Shuai*, Theoretical prediction of isotope effects on charge transport in organic semiconductors, The Journal of Physical Chemistry Letters, 2014, 5, 2267−2273. DOI: 10.1021/jz500825q

40. Hui Wang, Lisha Xie, Qian Peng, Lingqiang Meng, Ying Wang*, Yuanping Yi , Pengfei Wang*, Novel Thermally Activated Delayed Fluorescence Materials-Thioxanthone Derivatives and Their Applications for Highly Efficient OLEDs, Advanced Materials 2014, 26, 5198–5204.

39. Meng Li, Yingli Niu, Xiaozhang Zhu, Qian Peng, Hai-Yan Lu,* Andong Xia*, Chuanfeng Chen, Tetrahydro[5]helicene-based imide dyes with intense fluorescence in both solution and solid state, Chemical Communications, 2014, 50, 2993-2995. DOI: 10.1039/c3cc49680e

38. Nelson L. C. Leung, Ni Xie, Wangzhang Yuan, Yang Liu, Qunyan Wu, Qian Peng, Qian Miao, Jacky W. Y. Lam, Ben Zhong Tang, Restriction of Intramolecular Motions: The General Mechanism behind Aggregation-Induced Emission, Chemistry - A European Journal 2014, 20(47), 15349–15353.

37. Chenmin Yu, Chang He, Yang Yang, Zhengxu Cai, Hewei Luo, Wenqiang Li, Qian Peng, Guanxin Zhang, Zitong Liu*, Deqing Zhang*, New Conjugated Molecules with Two and Three Dithienyldiketopyrrolopyrrole (DPP) Moieties Substituted at meta Positions of Benzene toward p- and n-Type Organic Photovoltaic Materials, Chem. Asian J., 2014, 9, 1570-1578. DOI: 10.1002/asia.201400089

36. Yuqian Jiang, Haihua Xu, Ni Zhao, Qian Peng, Zhigang Shuai, Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers, ACTA CHIMICA SINICA 2014, 72 (2), 201-207, DOI: 10.6023/A13121289.

35. Dong-Mei Chen, Qian Qin, Zuo-Bang Sun, Qian Peng and Cui-Hua Zhao*，Synthesis and properties of B,N-bridged p-terphenyls. Chemical Communications, 2014, 50, 782. DOI: 10.1039/c3cc47141a

2013

34. Qian Peng, Yingli Niu, Qinghua Shi, Xing Gao, Zhigang Shuai*, Correlation Function Formalism for Triplet Excited State Decay: Combined Spin-orbit and Non-adiabatic Couplings, Journal of Chemical Theory and Computation 2013, 9(2), 1132-1143.

33. Qunyan Wu, Tian Zhang, Qian Peng*, Zhigang Shuai*, Theoretical study on the aggregation induced emission, SCIENTIA SINICA Chimica, 2013, 43(9): 1078. DOI: 10.1360/032013-201

32. Qinghua Shi, Qian Peng, Shaorui Sun*, Zhigang Shuai*, Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex, Acta Chim. Sin. 2013, 71(6), 884-891. DOI: 10.6023/a13010113

31. Engui Zhao, Jacky W. Y. Lam, Yuning Hong, Jianzhao Liu, Qian Peng, Jianhua Hao, Herman H. Y. Sung, Ian D. Williams and Ben Zhong Tang*, How do substituents affect silole emission? Journal of Materials Chemistry C, 2013, 1, 5661-5668. DOI: 10.1039/c3tc30880d

30. Zhigang Shuai*, Wei Xu, Qian Peng, Hua Geng, From electronic excited state theory to the property predictions of organic optoelectronic materials, SCIENTIA SINICA Chimica 2013, 56(9), 1277-1284. DOI: 10.1007/s11426-013-4916-7

29. Zhengxu Cai, Hantang Zhang, Hua Geng, Zitong Liu*, Sifen Yang, Hewei Luo, Lang Jiang, Qian Peng, Guanxin Zhang, Jianming Chen, Yuanping Yi, Wenping Hu, Deqing Zhang*, Thiepin-Fused Heteroacenes: Simple Synthesis, Unusual Structure, and Semiconductors with Less Anisotropic Behavior, Chemistry - A European Journal, 2013, 19(43), 14573-14580.

28. Zhengxu Cai, Yunlong Guo, Sifen Yang, Qian Peng, Hewei Luo, Zitong Liu*, Guanxin Zhang*, Yunqi Liu, and Deqing Zhang, New Donor–Acceptor–Donor Molecules with Pechmann Dye as the Core Moiety for Solution-Processed Good-Performance Organic Field-Effect Transistors, Chemistry of Materials 2013, 25 (3), 471–478. DOI: 10.1021/cm303793g

2012

27. Yuqian Jiang, Qian Peng*, Xing Gao, Zhigang Shuai*, Yingli Niu, Sheng Hsien Lin, Theoretical design of polythienylenevinylene derivatives for improvements of light-emitting and photovoltaic performances, Journal of Materials Chemistry C 2012, 22(10), 4491-4501. DOI: 10.1039/c1jm14956c

26. Zuo Xiao, Gang Ye, Ying Liu, Shan Chen, Qian Peng*, Qiqun Zuo, and Liming Ding*, Pushing Fullerene Absorption into the Near-IR Region by Conjugately Fusing Oligothiophenes, Angewandte Chemie International Edition, 2012, 51(36), 9038-9041. (IF>10). DOI: 10.1002/anie.201203981

25. Qunyan Wu, Qian Peng, Yingli Niu, Xing Gao, and Zhigang Shuai*, Theoretical Insights into the Aggregation-Induced Emission by Hydrogen Bonding: A QM/MM Study, The Journal of Physical Chemistry A 2012, 116(15), 3881–3888. DOI: 10.1021/jp3002367

24. Xing Gao, Qian Peng, Yingli Niu, Dong Wang*, Zhigang Shuai*, Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study, Physical Chemistry Chemical Physics 2012, 14, 14207-14216. DOI: 10.1039/c2cp40347a

23. Hua Geng, Qian Peng, Linjun Wang, Haijiao Li, Yi Liao, Zhiying Ma, Zhigang Shuai*, Towards quantitative prediction of charge mobility in organic semicondcutors, Advanced Materials 2012, 24(26), 3568-3572

22. Qunyan Wu, Chunmei Deng, Qian Peng, Yingli Niu, Zhigang Shuai*, Quantum chemical insights into the Aggregation Induced Emission: A QM/MM study for pyrazine derivatives, Journal of Computational Chemistry 2012, 33(23), 1862-1869. DOI: 10.1002/jcc.23019

21. Changqing Ye, Qian Peng, Mingzhu Li*, Jia Luo, Zhengming Tang, Jian Pei, Jianming Chen, Zhigang Shuai, Lei Jiang, Yanlin Song*, Multilevel Conductance Switching of Memory Device through Photoelectric Effect, Journal of the American Chemical Society 2012, 134, 20053-20059. DOI: 10.1021/ja305354y

20. Xinggui Gu, Jingjing Yao, Guanxin Zhang,* Yongli Yan , Chuang Zhang , Qian Peng, Qing Liao, Yishi Wu, Zhenzhen Xu, Yongsheng Zhao, Hongbing Fu, and Deqing Zhang *，Polymorphism-Dependent Emission for Di(p-methoxylphenyl)dibenzofulvene and Analogues: Optical Waveguide/Amplified Spontaneous Emission Behaviors，Advanced Functional Materials 2012, 22, 4862-4872.

19. Guangxi Huang, Baode Ma, Jianming Chen, Qian Peng, Guanxin Zhang,* Qinghua Fan, Deqing Zhang*, Dendron-Containing Tetraphenylethylene Compounds: Dependence of Fluorescence and Photocyclization Reactivity on the Dendron Generation, Chemistry - A European Journal 2012, 18, 3886 -3892. DOI: 10.1002/chem.201103675

2011

18. Chunmei Deng, Yingli Niu, Qian Peng*, Anjun Qin, Zhigang Shuai, Ben Zhong Tang*, Theoretical study of radiative and non-radiative decay processes in pyrazine derivatives , The Journal of Chemical Physics 2011, 135, 014304~1-8. DOI: 10.1063/1.3606579

17. Qian Peng, Yingli Niu, Zhaohui Wang, Yuqian Jiang, Yajun Liu, Zhigang, Shuai*, “Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes” The Journal of Chemical Physics, 134, 074510 (2011). DOI: 10.1063/1.3549143

16. Hua Geng, Yingli Niu, Qian Peng, Zhigang Shuai*, Veaceslav Coropceanu*, and Jean-Luc Brédas, Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors, The Journal of Chemical Physics 2011, 135(10), 104703~1-7. DOI: 10.1063/1.3632105

2010

15. Qian Peng, Yingli Niu, Chunmei Deng, and Zhigang Shuai*, Vibration correlation function formalism of radiative and non-radiative rates for complex molecules, Chemical Physics, 2010, 370, 215–222. DOI: 10.1016/j.chemphys.2010.03.004

14. Chunmei Deng, Yingli Niu, Qian Peng*, and Zhigang, Shuai* “Electronic structures and spectroscopic properties of Group-14 metalloles MPh6 (M=Si, Ge, Sn)”, 物理化学学报, 2010, 26, 1051. DOI: 10.3866/pku.whxb20100420

13. Yingli Niu, Qian Peng, Chunmei Deng, Xing Gao and Zhigang, Shuai*, Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules, J Phys Chem A, 2010, 114, 7817-7831. (Feature article, cover article). DOI: 10.1021/jp101568f

12. LinJun Wang, GuangJun Nan, XiaoDi Yang, Qian Peng, QiKai Li, and Zhigang Shuai*, Computational methods for design of organic materials with high charge mobility, Chem. Soc. Rev 2010, 39(2), 423-434. DOI: 10.1039/b816406c

2009

11. Yang CH, Du JJ, Peng Q, Qiao RR, Chen W, Xu C, Shuai ZG, Gao MY, Polyaniline/Fe3O4 Nanoparticle Composite: Synthesis and Reaction Mechanism, The Journal of Physical Chemistry B 2009, 113(15), 5052-5058. DOI: 10.1021/jp811125k

2008

10. Qian Peng, Yingli Niu, Zhigang Shuai*, Effect of polyene chain length on the potophysical properties in diphenpolyenes, Chem. J. Chinese Univ. 2008, 29, 2435.

9. YingLi Niu, Qian Peng, ZhiGang Shuai*, Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect, Sci China Ser B-Chem., 2008, 51, 1153-1158. DOI: 10.1007/s11426-008-0130-4

2007

8. Qian Peng, Yuanping Yi, Zhigang Shuai*, Jiushu Shao, Toward Quantitative Prediction of Molecular Fluorescence Quantum Efficiency: Role of Duschinsky Rotation, Journal of the American Chemical Society 2007, 129, 9333-9339. DOI: 10.1021/ja067946e

7. Qian Peng, Yuanping Yi, Zhigang Shuai*, Jiushu Shao, Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation, The Journal of Chemical Physics 2007, 126, 114302. DOI: 10.1063/1.2710274

6. Linjun Wang, Qian Peng, Qikai Li, Zhigang Shuai*, Roles of inter- and intramolecular vibrations and band-hopping crossover in the charge transport in naphthalene crystal, The Journal of Chemical Physics 2007, 127, 1-9. DOI: 10.1063/1.2751191

2006

5. Shiwei Yin, Qian Peng, and Z. Shuai*, Weihai Fang, Yan-Hua Wang, Yi Luo, Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles, Phys. Rev. B 2006 73, 205409. DOI: 10.1103/physrevb.73.205409

2005

4. Gui Yu, Shiwei Yin, Yunqi Liu*, Jiangshan Chen, Xinjun Xu, Xiaobo Sun, Dongge Ma, Xiaowei Zhan, Qian Peng, Zhigang Shuai*, Benzhong Tang, Daoben Zhu*, Weihai Fang, and Yi Luo, Structures, Electronic States, Photoluminescence, and Carrier Transport Properties of 1,1-Disubstituted 2,3,4,5-Tetraphenylsiloles, Journal of the American Chemical Society 2005, 127, 6335-6346. DOI: 10.1021/ja044628b

3. Huixian Han, Qian Peng, Zhenyi Wen, Yubin Wang, Local potential energy surface and vibration analysis for the S2O molecule, ACTA PHYSICA SINICA, 2005, 54, 78-84. DOI: 10.7498/aps.54.78

2004

2. Qian Peng, Yubin Wang, Bing Suo, Qizhen Shi, Zhenyi Wen, On the interconversion pathway of HBO-BOH, J.Chemical Physics 2004, 121(2), 778-782. DOI: 10.1063/1.1760746

2003

1. Peng Qian, Zhai Gao-Hong, Wang Yu-Bin, Wen Zhen-Yi, Electronic structures of several small molecules and ions of Be and B, ACTA CHEMICAL SINICA, 2003, 61, 1375-1381.