相关文献：
代表性论文：
（1）Qian Peng, Yuanping Yi, Zhigang Shuai*, Jiushu Shao, “Toward quantitative prediction of molecular fluorescence quantum efficiency: role of Duschinsky rotation”, J. Am. Chem. Soc., 129 (30) (2007), 9333-9339.
（2）Yingli Niu, Qian Peng, Zhigang Shuai*, “Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect”. Science China Chemistry, 51 (12) (2008), 1153-1158.
（3）Mengqiu Long, Ling Tang, Dong Wang, Linjun Wang, Zhigang Shuai*, “Theoretical Predictions of Size-dependent carrier mobility and polarity in graphene”, J. Am. Chem. Soc., 131 (49) (2009), 17728-17729.
（4）Mengqiu Long, Ling Tang, Dong Wang, Yuliang Li, Zhigang Shuai*, Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions. ACS Nano, 5 （4）2011, 2593-2600.
（5）Zhigang Shuai*, Linjun Wang, Qikai Li, “Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level”, Adv. Mater., 23(9) (2011), 1145-1153
（6）Hua Geng, Qian Peng, Linjun Wang, Haijiao Li, Yi Liao, Zhiying Ma, Zhigang Shuai*, “Towards quantitative prediction of charge mobility in organic semiconductors: tunneling enabled hopping model”, Adv. Mater. 24(26)（2012）, 3568-3572
（7）Hua Geng, Xiaoyan Zheng, Zhigang Shuai*, Lingyun Zhu, Yuanping Yi*, “Understanding the charge transport and polarities in organic donor-acceptor mixed-stack crystals: molecular insights from the super-exchange couplings”. Adv. Mater. 27(8) (2015), 1443-1449.
（8）Wen Shi, Tianqi Zhao, Jinyang Xi, Dong Wang*, and Zhigang Shuai*, Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties. J. Am. Chem. Soc., 137 (40) （2015）, 12929-12938.
（9）Huili Ma, Qian Peng*, Zhongfu An, Wei Huang, and Zhigang Shuai*, Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs. J. Am. Chem. Soc. , 141(2) (2019), 1010-1015.
（10）Weitang Li, Jiajun Ren, and Zhigang Shuai*, Finite-Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors. J. Phys. Chem. Lett., 11 （13），(2020）, 4930−4936
重要学术报告:
2009年6月，芬兰赫尔辛基，第13届国际量子化学大会，大会特邀报告
2014年6月，法国巴黎，第14届法语国家理论化学大会，大会特邀报告
2019年7月，挪威特罗姆索，第10届国际理论化学物理大会，大会特邀报告
获邀参加第17届国际量子化学大会（斯洛伐克）和2022年国际合成金属大会（英国）作大会特邀报告
论文著作：
1. Efficient Degradation of Toxic Organic Pollutants with Ni2O3/TiO(2-x)Bx under Visible Irradiation.
W Zhao; WH Ma; CC Chen; JC Zhao; ZG Shuai
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004
2. Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions.
Mengqiu Long; Ling Tang; Dong Wang; Yuliang Li; Zhigang Shuai
ACS NANO, 2011
3. Rational Molecular Design for Achieving Persistent and Efficient Pure Organic Room-Temperature Phosphorescence
Weijun Zhao; Zikai He; Jacky W. Y. Lam; Qian Peng; Huili Ma; Zhigang Shuai; Gongxun Bai; Jianhua Hao; Ben Zhong Tang
Chem, 2016
4. White Light Emission from a Single Organic Molecule with Dual Phosphorescence at Room Temperature
Zikai He; Weijun Zhao; Jacky W. Y. Lam; Qian Peng; Huili Ma; Guodong Liang; Zhigang Shuai; Ben Zhong Tang
Nature Communications, 2017
5. Tunable Band Gap Photoluminescence from Atomically Thin Transition-Metal Dichalcogenide Alloys.
Yanfeng Chen; Jinyang Xi; Dumitru O. Dumcenco; Zheng Liu; Kazu Suenaga; Dong Wang; Zhigang Shuai; Ying-Sheng Huang; Liming Xie
ACS Nano, 2013
6. First-principles Prediction of Charge Mobility in Carbon and Organic Nanomaterials.
Jinyang Xi; Mengqiu Long; Ling Tang; Dong Wang; Zhigang Shuai
Nanoscale, 2012
7. Structures, Electronic States, Photoluminescence, and Carrier Transport Properties of 1,1-Disubstituted 2,3,4,5-Tetraphenylsiloles
G Yu; SW Yin; YQ Liu; JS Chen; XJ Xu; XB Sun; DG Ma; XW Zhan; Q Peng; ZG Shuai; BZ Tang; DB Zhu; WH Fang; Y Luo
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005
8. Toward Quantitative Prediction of Molecular Fluorescence Quantum Efficiency: Role of Duschinsky Rotation
Qian Peng; Yuanping Yi; Zhigang Shuai; Jiushu Shao
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007
9. Computational Methods for Design of Organic Materials with High Charge Mobility
Linjun Wang; Guangjun Nan; Xiaodi Yang; Qian Peng; Qikai Li; Zhigang Shuai
CHEMICAL SOCIETY REVIEWS, 2010
10. Role of Dimensionality on the Two-Photon Absorption Response of Conjugated Molecules: the Case of Octupolar Compounds
D Beljonne; W Wenseleers; E Zojer; ZG Shuai; H Vogel; SJK Pond; JW Perry; SR Marder; JL Bredas
ADVANCED FUNCTIONAL MATERIALS, 2002
帅志刚
广东省
研究领域：
天然气化工,新材料,石油炼制,石油化工,精细化工
研究方向：
理论化学
所在单位：
香港中文大学（深圳）
