基本信息
彭谦  女    化学科学学院
电子邮件: qianpeng@ucas.ac.cn
通信地址: 中国科学院大学雁西湖校区学园三346
邮政编码:

研究领域

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

招生信息

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。

工作经历

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、项目研究员

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



学术兼职:

  • 中国化学会分子聚集发光专业委员会委员

  • 理论化学青年委员会委员

  • Aggregate》编委

  • 《高等学校化学学报》青年编委

专利与奖励

  • 授权软件著作权1

  • 国家专利1项

  • 2013年中国化学会唐敖庆理论化学青年奖

  • 2017年陕西省科学技术奖一等奖

出版信息

2021

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

  2. 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. J. Phys. Chem. Lett. 2021, 12, 938−946.

  3. Lu Wang, Qi Ou, Qian Peng,* and Zhigang Shuai*, Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet−Triplet Excited States Interconversion. J. Phys. Chem. A 2021, 125, 1468−1475.

  4. 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, Org. Lett. 2021, 23, 2−7. DOI: 10.1021/acs.orglett.0c02463.

2020

5. 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, Angew. Chem. Int. Ed. 2020, 59, 10136-10142, DOI: 10.1002/anie.201914437. JAN 2020.

6. 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, Nat. Commun., 2020, 11, 2617.

7. 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, Chem. Mater., 2020, 32, 4038−4044.

8. 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.

9. 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. J. Mater. Chem. A, 2020, 8, 18721-18725.

10. 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.

11. Qi Ou, Qian Peng, Zhigang Shuai*, Computational screen-out strategy for electrically pumped organic laser materials, Nat. Commun., 2020, 11, 4485.

12. 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. J. Phys. Chem. Lett., 2020, 11, 7790−7797.

13. 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.

14. 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. Adv. Mater. 2020, 32, 1908537.

15. 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, Angew. Chem. Int. Ed. 2020, 59 (9), 3529-3533.

16. 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 CrossingBoosted Lasing, Angew. Chem. Int. Ed., 2020, 59, 21677-21682.

17. 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, Adv. Mater. 2020, 32, 2001026.

18. 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, J. Am. Chem. Soc. 2020, 142, 6332−6339

19. 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. J. Phys. Chem. Lett., 2020, 11, 3582−3588.

20. 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.

21. 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. Angew. Chem. Int. Ed. 2020, 59, 9946–9951.

22. 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, Phys. Chem. Chem. Phys., 2020, 22, 7546. 

23. 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.

2019

24.  Huili Ma, Qian Peng*, Zhongfu An, Wei Huang, Zhigang Shuai*, Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs, J. Am. Chem. Soc. 2019, 141, 1010−1015.

25. Zuobang Sun, Junkai Liu, Dafei Yuan, Zhenghua Zhao, Xiaozhang Zhu, Dihong Liu,  Qian Peng*, Cuihua Zhao*, 2,2′‐Diamino6,6′‐diboryl1,1′‐binaphthyl: A Versatile Building Block for TemperatureDependent Dual Fluorescence and Switchable Circularly Polarized Luminescence, Angew. Chem. Int. Ed. 2019, 58, 4840–4846, DOI: 10.1002/anie.201813320.

26. 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, Adv. Mater. 2019, 1808242.

27. 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, J. Am. Chem. Soc. 2019, 141, 9490−9494.

28. Tian Zhang, Wen Shi, Dong Wang, Shuping Zhuo, Qian Peng*, Zhigang Shuai*, Pressure-induced emission enhancement in hexaphenylsilole: a computational study, J. Mater. Chem. C, 2019, 7, 1388.

29. 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.

30. 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, Chem. Eur. J. 2019, 25, 10179–10187.

31. Jialiang Ma, Qian Peng*, Cuihua Zhao*, Circularly polarized luminescence switching in small organic molecules, Chem. Eur. J. 2019, doi:10.1002/chem.201903252, online date Sep 2019

32. 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 Mater. Horiz. 2019, 6, 2016, 10.1039/C9MH00906J.

33.  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, J. Phys. Chem. Lett. 2019, 10, 6948−6954. Publication Date: October 25, 2019

34. 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.

35. Bowen Li, Yanbin Gong, Yanbin Gong, 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, J. Phys. Chem. Lett. 2019, 10, 7141−714. IF=7.329

36. 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, Angew. Chem. Int. Ed. 2019, 58, 1 – 5.

37. 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 Appl. Mater. Interfaces 2019, 11(31), 27648-2765.

38. 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.

39.  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, Mater. Chem. Front. 2019, 3(6), 1143-1150.

2018

40. 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, Nat. Commun. 2018, 9, 3044.

41. 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, Angew. Chem. Int. Ed. 2018, 57, 7997-8001. 

42. Xu Zhang, Denis Jacquemin, Qian Peng*, Zhigang Shuai*, and Daniel Escudero*, General Approach to Compute Phosphorescent OLED Efficiency. J. Phys. Chem. C, 2018, 122, 6340–6347.

43. 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

44. S. Cai, H. Shi, D. Tian, H. Ma, Z. Cheng, Q. Wu, M. Gu, L. Huang, Z. An*, Q. Peng*, W. Huang*, Enhancing Ultralong Organic Phosphorescence by Effective π-Type Halogen Bonding. Adv. Funct. Mater. 2018, 1705045, DOI:10.1002/adfm.201705045. 

45.  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, Adv. Optical Mater. 2018, 1701394.

46. 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. Mater. Chem. Front. 2018, 2 (8), 1498-1507, doi:10.1039/c8qm00184g

47. 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.

48.  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, Nat. Commun. 2018, 9, 2963, DOI:10.1038/s41467-018-05298-y.

49. 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, Nat. Commun., 2018, 9, 840, DOI: 10.1038/s41467-018-03236-6.

50. 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, Adv. Optical Mater. 2018, 6, 1800198.

51. 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.

52. 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.

53. 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.

54. 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, Chem. Commun., 2018, 54(44), 5598-5601, DOI: 10.1039/c8cc03083a.   

55.  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.

56. 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, J. Mater. Chem. C, 2018, 6, 6784-6791.

57. 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, Mater. Chem. Front, 2018, 2(7), 1374-1382, doi: 10.1039/c8qm00128f. 出版日期 JUL 1 2018

58.  Xiaohong Chen, Weijian Luo, Huili Ma, Qian Peng, Wang Zhang Yuan*, Yongming Zhang*, Prevalent intrinsic emission from nonaromatic amino acids and poly(amino acids), Sci. China Chem., 2018, 61, 352-359.

59. 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. 出版日期2018.02.22

60.  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, Mater. Chem. Front. 2018, 2(11), 2124-2129, doi: 10.1039/c8qm00396c, 出版日期 Nov 1 018

 2017

61. 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. J. Phys. Chem. C, 2017, 121, 13448-13456.

62. 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, Nat. Commun., 2017, 8, 416.

63. 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.

64. 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.

65. 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. Chem. Phys. Lett. 2017, 683, 507-514.

66. 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, Chem. Eur. J. 2017, 23, 1-9.

67. 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.

68. 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. J. Phys. Chem. Lett., 2017, 8, 2175-2181.

69. 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, Nat. Commun., 2017, 8, 15639.

70.  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, J. Mater. Chem. C, 2017, 5, 7191-7199.

71. 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”, Adv. Mater. 2017, 29, 1606829.

72.  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”, Angew. Chem.-Int. Ed. 2017, 56, 880-884.

73.  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, Angew. Chem.-Int. Ed. 2017, 56 (48),15299-15303. DOI: 10.1002/anie.201708119. 出版日期 Nov 27 2017

74. 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, Chem. Sci., 2017, 8, 340-347.

75. 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”, Chem. Sci., 2017, 8, 3750-3758. DOI: 10.1039/C6SC05648B.

76. Yujun Xie, Jin Tu, Tianqi Zhang, Jiaqiang Wang, Zongliang Xie, Zhenguo Chi, Qian Peng, and Zhen Li*, “Mechanoluminescence from pure hydrocarbon AIEgen”, Chem. Commun., 2017, 53, 11330-11333.

77. 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”, J. Mater. Chem. C, 2017, 5, 6185-6192.

78. 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?”, J. Mater. Chem. C, 2017, 5, 9242-9246.

79. 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”, J. Mater. Chem. C, 2017, 5, 9879-9885. 

80. 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, Mater. Chem. Front., 2017, 1, 91-99.

81. 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”, Mater. Chem. Front., 2017, 1, 2341-2348.

82. 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.

83. 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.

84. 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. 出版日期: Nov 2017

85. 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", Adv. Optical Mater. 2017, 5, 1700466.

86. 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, Chem. Commun., 2017, 53 (85), 11654-11657, doi:10.1039/c7cc07092f. 出版日期 Nov 4 2017

87. 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.

88.  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.

89.   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, Mater. Chem. Front., 2017, 1, 1396.

90.   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? Mater. Chem. Front., 2017, 1(6), 1125-1129, doi:10.1039/c6qm00343e. 出版日期 JUN 1 2017

2016

91.   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 Chem. Sci, 2016, 7, 5573-5580.

92.   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.

93.   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, J. Phys. Chem. Lett. 2016, 7, 2893-2898.

94.   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.

95.   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, J. Mater. Chem. C 2016, 4, 6829.

96.   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, J. Phys. Chem. C, 2016, 120, 19759-19767.

97.   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.

98. 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.

99. 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 Chem. Sci. 2016, 7, 6106-6114.

100. 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.

101. 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 Appl. Mater. Interfaces, 2016, 8, 28652-28662. 出版日期 OCT 26 2016

102. Zhenyi Yu, Yishi Wu*, Qian Peng, Chunlin Sun, Jianwei Chen, Jiannian Yao, Hongbing Fu*, Accessing the Triplet State in Heavy-Atom-Free Perylene Diimides, Chem. Eur. J., 2016, 22, 4717-4722.

103. 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, Chem. Sci. 2016, 7, 4355-4363.

104. 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 J. Mater. Chem. C, 2016, 4, 8506-8513.

105. 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

106. 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

2015

107. 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, J. Phys. Chem. A, 2015, 119(21), 5233–5240.

108. 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, Angew. Chem. Int. Ed. 2015, 54, 14492-14497. Doi:10.1002/anie.201506782. Nov 23 2015 (IF>`10)

109. 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, J. Phys. Chem. C, 2015, 119(9), 5040-5047.

110. 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.

111. 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, J. Phys. Chem. A, 2015, 119 (29), 8049–8054.

112. Yuqian Jiang, Qian Peng, Hua Geng, Huili Ma, Zhigang Shuai*, Negative isotope effect for charge transport in acenes and derivatives – a theoretical conclusion, Phys. Chem. Chem. Phys., 2015, 17, 3273-3280.

113. 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, Chem. Sci., 2015, 6, 4438-4444, doi: 10.1039/c5sc00253b.

114. 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, Adv. Mater. 2015, 27, 7093-7100. Doi: 10.1002/ adma.201503751.出版日期 Nov 25 2015

115. 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, Adv. Mater., 2015, 27 (40), 6195-6201. 出版日期 OCT 28 2015

116. 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, J. Mater. Chem. C, 2015, 3, 2624-2631,doi: 10.1039/c4tc02631d.

117. 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, Adv. Mater. 2015, 27, 4496-4501. Doi:10.1002/adma.201501981. 出版日期 AUG 12 2015

118. Jun Ding, Huiyang Li, Can Wang, Jie Yang, Yujun Xie, Qian Peng, Qianqian Li*, Zhen Li*,Turn-OnFluorescent Probe for Mercury(II): High Selectivity and Sensitivity and New Design Approach by the Adjustment of the p-Bridge, ACS Appl. Mater. & Inter., 2015, 7, 11369-11376.出版日期 JUN 3 2015

119. 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.20140619. 出版日期 APR 27 2015

120. 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, J. Mater. Chem. C 2015, 3(23),5903-5909, Doi:10.1039/c5tc0102 8d.  

121. 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, J. Mater. Chem. C, 2015, 3, 4545-4552, doi:10.1039/c5tc00182j.

122. 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, Chem. Commun., 2015, 51(33), 7156-7159, doi:10.1039/c5cc00966a.

123. Wei YaoGuangchao 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. Adv. Sci.2015, 2 (11), 1500130.

124. 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, 10914-10924.

125. 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%, Chem. Mater., 2015, 27, 1847-1854, doi: 10.1021/ acs.chemmater.5b00094. 出版日期 MAR 10 2015

126. 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, Chem. Eur. J. 2015, 21, 4440-4449. 

2014

127.  Zhigang Shuai*, Qian Peng*, Excited states structure and processes: Understanding organic light-emitting diodes at the molecular level, Physics Reports, 2014, 537, 123-156. 14 December 2013.

128.  Qunyan Wu#, Tian Zhang#, Qian Peng*, Dong Wang, Zhigang Shuai*, Aggregation Induced Blue-Shifted Emission - the Molecular Picture from a QM/MM Study, Phys. Chem. Chem. Phys., 2014, 16, 5545-5552.

129.  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, J. Phys. Chem. A, 2014, 118, 9094–9104.

130. Zhigang Shuai, Dong Wang, Qian Peng, Hua Geng, Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials, Acc. Chem. Res., 2014, 47 (11), 3301-3309.

131. 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, J. Phys. Chem. C, 2014, 118, 6631−6640.

132. Yuqian Jiang, Hua Geng, Wen Shi, Qian Peng, Xiaoyan Zheng, Zhigang Shuai*, Theoretical prediction of isotope effects on charge transport in organic semiconductors, J. Phys. Chem. Lett., 2014, 5, 2267−2273.

133. 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, Adv. Mater. 2014, 26, 5198–5204.

134. 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, Chem. Commun., 2014, 50, 2993-2995.

135. 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, Chem. Eur. J. 2014, 20(47), 15349–15353.

136. 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.

137. 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.

138. Dong-Mei Chen, Qian Qin, Zuo-Bang Sun, Qian Peng and Cui-Hua Zhao*Synthesis and properties of B,N-bridged p-terphenyls a Chem. Commun., 2014, 50, 782

2013   

139. 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, J. Chem. Theory Comput. 2013, 9(2), 1132-1143.

140. Qunyan Wu, Tian Zhang, Qian Peng*, Zhigang Shuai*, Theoretical study on the aggregation induced emission, SCIENTIA SINICA Chimica, 2013, 43(9): 1078

141. 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.

142. 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? J. Mater. Chem. C, 2013, 1, 5661-5668

143. 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.

144. 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.

145.  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, Chem. Mater. 2013, 25 (3), 471–478.

2012   

146. 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, J. Mater. Chem. C 2012, 22(10), 4491-4501.

147. 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, Angew. Chem. Int. Ed., 2012, 51(36), 9038-9041. (IF>10)

148. 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, J. Phys. Chem. A 2012, 116(15), 3881–3888.

149. 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, Phys. Chem. Chem. Phys. 2012, 14, 14207-14216.

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

151. 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, J. Comput. Chem. 2012, 33(23), 1862-1869.

152. 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, J. Am. Chem. Soc. 2012, 134, 20053-20059.

153. 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 BehaviorsAdv. Funct. Mater. 2012, 22, 4862-4872.

154. 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, Chem. Eur. J. 2012, 18, 3886 -3892. 

2011  

155. 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 , J. Chem. Phys. 2011, 135, 014304~1-8. 

156. Qian Peng, Yingli Niu, Zhaohui Wang, Yuqian Jiang, Yajun Liu, Zhigang, Shuai*, “Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes” J. Chem. Phys., 134, 074510 (2011)

157. 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, J. Chem. Phys. 2011, 135(10), 104703~1-7.

2010   

158.  Qian Peng, Yingli Niu, Chunmei Deng, and Zhigang Shuai*, Vibration correlation function formalism of radiative and non-radiative rates for complex molecules, Chem. Phys., 2010, 370, 215–222.

159.  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.

160. 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)

161. 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, 423.

2009

162.  Yang CH, Du JJ, Peng Q, Qiao RR, Chen W, Xu C, Shuai ZG, Gao MY, Polyaniline/Fe3O4 Nanoparticle Composite: Synthesis and Reaction Mechanism, J. Phys. Chem. B 2009, 113, 5052-5058

2008   

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

164. 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.

2007    

165. Qian Peng, Yuanping Yi, Zhigang Shuai*, Jiushu Shao, Toward Quantitative Prediction of Molecular Fluorescence

Quantum Efficiency: Role of Duschinsky Rotation, J. Am. Chem. Soc. 2007, 129, 9333-9339.

166. Qian Peng, Yuanping Yi, Zhigang Shuai*, Jiushu Shao, Excited state radiationless decay process with Duschinsky

rotation effect: Formalism and implementation, J. Chem. Phys. 2007, 126, 114302.

167. 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, J. Chem. Phys. 2007, 127, 1-9.

2006    

168. 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.

2005    

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

169. 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, J. Am. Chem. Soc. 2005, 127, 6335-6346.

170. 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.

2004    

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

171. Qian Peng, Yubin Wang, Bing Suo, Qizhen Shi, Zhenyi Wen, On the interconversion pathway of HBO-BOH, J. Chem.

Phys. 2004, 121, 778-782.

2003    

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