School of Science and Engineering
The Chinese University of Hong Kong, Shenzhen
(香港中文大学（深圳）理工学院)
2001 Longxiang Boulevard, Longgang District, Shenzhen 518172, P.R. China.

Tel: +86-755-23519615
Email: shuaizhigang AT cuhk.edu.cn

and

Department of Chemistry
Tsinghua University
No.1, Tsinghua University campus, Haidian, Beijing 100084, P.R. China

Email: zgshuai AT tsinghua.edu.cn

ORCID: 0000-0003-3867-2331
Scopus: 7004784475

 Honours and Awards

• Hundred-Talent Top 20% award of the Chinese Academy of Sciences (2004) 百人计划结题优秀
• Outstanding Young Investigator Award of the National Natural Science Foundation (2004) 杰出青年科学基金
• Awardee of the National Talent Program (Ministry of Personnel) (2006) 百千万人才计划国家级人选
• Changjiang Scholar Chair Professor of the Ministry of Education (2008) 长江学者特聘教授
• Elected Member of the International Academy of Quantum Molecular Science (2008) 国际量子分子科学院院士
• Fellow of the Royal Society of Chemistry (2009) 英国皇家化学学会会士
• Foreign Member of the Academy of Europe (2011) 欧洲科学院外籍院士
• Chinese Chemical Society - Akzo-Nobel Award for Chemical Sciences (2012) 中国化学会 - 阿克苏诺贝尔化学科学奖
• Membre Associé of the Académie Royale des Sciences, des Lettres et des Beaux-Arts de Belgique (2013) 比利时皇家科学文学艺术院外籍院士
• Awardee of the Peoples Republic of China State Council Special Allowance (2013) 享受国务院特殊津贴
• National Excellent Scientist Award (China Association of Science and Technology) (2014) 全国优秀科技工作者
• Elected Board Member of the World Association of Theoretical and Computational Chemists (WATOC) (2017-)
• French Chemical Society 2018 Prix Franco-Chinois
• Honorary Member of Physical Society of Uzbekistan
• Fellow of the Chinese Chemical Society
• 2014年清华大学优秀博士论文指导教师，二等奖
• 2017年清华大学优秀博士论文指导教师，二等奖
• 2019年清华大学毕业生就业工作先进个人荣誉
• 2021年清华大学先进工作者
• 2023年清华大学优秀博士论文指导教师
• First Class Award, Beijing Municipal Natural Science Prize. 2020年北京市自然科学奖一等奖 (1/5)

• 2020 - 2024 Most Cited Chinese Researchers

• World top 2% scientists from Stanford University

Research Interests

• Excited states decay theory and organic light-emitting diodes 
• Charge and heat transport in organic semiconductors and 2d nanomaterials
• Photovoltaics and Thermoelectrics for organic and polymeric materials
• Time-dependent density matrix renormalization group theory

CV

Journal Editorials

• Associate Editor of Acta. Chim. Sin. (CCS, 2012-)，J. Mater. Chem. A (RSC, 2016-2019), and Univ. Chem. (PKU, 2015-2017).
• Chairman of ChemRxiv Governing Board (2021).
• Editorial Board Member of: National Science Review (CAS, 2017-), J. Mater. Chem. C (RSC, 2014-), Theor. Chem. Acc. (Springer, 2010-), Sci China Chem. (CAS, 2008-2017, 2019-2022), Progress in Chemistry (CAS, 2009-), Science Bulletin (CAS, 2015-); Adv. Theory Simul. (2017-); Chemical Journal of Chinese Universities (2019 -); Research (Science Partner Journal) (2021-); Synthetic Metals (2021-); Aggregate (2024-2026).
• (International) Advisory Board Member of: Journal of Physical Chemistry (ACS, 2017-2022), ChemPhysChem (2019-2022), WIRES Comput Mol Sci (Wiley, 2015-), Chem. Phys. Lett. (Elsevier,2015-), Chem. Asian J. (Wiley, 2014-), Nanoscale (RSC, 2012-), Nanoscale Advances (RSC, 2018-).

Services

• Vice President of the International Academy of Quantum Molecular Science (2018-2020, 2021-2023)
• Vice President of the Chinese Chemical Society (2019-2022, 2023-2026) 中国化学会副理事长 
• Elected Executive Council Member of the Chinese Chemical Society (2011-2014, 2015-2018, 2019-2022, 2023-2026) 中国化学会常务理事
• Deputy Secretary-General of the Chinese Chemical Society (2007-2010, 2011-2014, 2015-2018)中国化学会副秘书长
• Chairman of the Theoretical Chemistry Committee of the Chinese Chemical Society (2015-2018) 中国化学会理论化学委员会主任
• National Representative of the IUPAC Committee on Chemistry Education (2010-2017)
• Associate Member of the IUPAC Physical and Biophysical Chemistry Division (2018-2019)
• Titular Member of the IUPAC Physical and Biophysical Chemistry Division (2020-2021, 2022-2023)
• Elected Bureau Member of IUPAC (2022-2023)
• Elected to the Executive Committee of IUPAC (2022-2023)
• Elected to the Executive Board of IUPAC (2024-2025, 2026-2027)
• IUPAC Coordinator for the International Year of Basic Science for Sustainable Development (IYBSSD 2022), an initiative approved by United Nation General Assembly 2021
• Vice Chairman of the Academic Committee of the MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Tsinghua University (2018-)
• Member of the Academic Committee of the following institutions: The Institute of Chemistry of the CAS (2002-2023), State Key Laboratory of Physical Chemistry of Solid Surface (Xiamen University, 2009-2022), CAS Key Laboratory of Organic Solids (2018-), The MOE Key Laboratory of Mesoscopic Chemistry (Nanjing University, 2008-), Department of Chemistry of Tsinghua University (2008-2023), The MOE Key Laboratory of Organosilicon Chemistry and Materials Technology (Hangzhou Normal University, 2016-), Tsinghua Institute for Flexible Electronics (2018-).
• Member of the following CCS committees: Theoretical Chemistry Committee (2007-), Organic Solids Committee (2002-), Physical Organic Chemistry Committee (2017-), Physical Chemistry Division (2019-)
• 中国科协国际科学理事会中国委员会(ISC-CHINA)委员 (2022-2025, 2025-2028).

Recent Selected papers

1. 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.
2. Yingli Niu, Qian Peng, Zhigang Shuai*, “Promoting-Mode Free Formalism for Excited State Radiationless Decay Process with Duschinsky Rotation Effect”, Science in China Series B: Chemistry 2008, 51, 1153-1158.
3. 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.
4. Zhigang Shuai*, “Thermal Vibration Correlation Function Formalism for Molecular Excited State Decay Rates”, Chinese Journal of Chemistry 2020, 38, 1223-1232.
5. Qi Ou, Yihan Shao, Zhigang Shuai*, “Enhanced reverse intersystem crossing promoted by triplet exciton–photon coupling”, Journal of The American Chemical Society 2021, 143, 17786-17792.
6. Qian Peng, Huili Ma, Zhigang Shuai*, “Theory of long-lived room-temperature phosphorescence in organic aggregates”, Accounts of Chemical Research 2021, 54, 940-949.
7. Qi Ou, Qian Peng, Zhigang Shuai*, “Computational Screen-out Strategy for Electrically Pumped Organic Laser Matetials”, Nature Communications 2020, 11, 4485.
8. Zhigang Shuai, “Faster Holes by Delocalization”, Nature Materials 2023, 22, 1277-1278.
9. Guangjun Nan, Xiaodi Yang, Linjun Wang, Zhigang Shuai*, Yi Zhao, “Nuclear Tunneling Effects of Charge Transport in Rubrene, Tetracene, and Pentacene”, Physical Review B 2009, 79, 115203~1-9.
10. Mengqiu Long, Ling Tang, Dong Wang, Linjun Wang, Zhigang Shuai*, “Theoretical Predictions of Size-Dependent Carrier Mobility and Polarity in Graphene”, Journal of the American Chemical Society 2009, 131, 17728-17729.
11. Mengqiu Long, Ling Tang, Dong Wang, Yuliang Li, Zhigang Shuai*, “Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions”, ACS Nano 2011, 5, 2593-2600.
12. Wen Shi, Tianqi Zhao, Jinyang Xi, Dong Wang*, Zhigang Shuai*, “Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties”, Journal of the American Chemical Society 2015, 137, 12929 – 12938.
13. 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”, Advanced Materials 2012, 24, 3568 – 3572.
14. Zhigang Shuai*, Linjun Wang, Qikai Li, “Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Description at First-Principles Level”, Advanced Materials 2011, 23, 1145-1153.
15. Weitang Li, Jiajun Ren, Zhigang Shuai*, “A General Charge Transport Picture for Organic Semiconductors with Nonlocal Electron-Phonon Couplings”, Nature Communications 2021, 12, 4260.
16. Jiajun Ren, Zhigang Shuai*, Garnet Kin-Lic Chan*, “Time-dependent Density Matrix Renormalization Group Algorithm for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature”, Journal of Chemical Theory and Computation 2018, 14, 5027-5029.
17. Yuanheng Wang, Jiajun Ren*, Zhigang Shuai*, “Minimizing Non-radiative Decay in Molecular Aggregate Through Control of Excitonic Coupling”, Nature Communications 2023, 14, 5056.
18. Tong Jiang, Weitang Li, Jiajun Ren*, Zhigang Shuai*, “Finite Temperature Dynamical Density Matrix Renormalization Group for Spectroscopy in Frequency Domain”, Journal of Physical Chemistry Letters 2020, 11, 3761-3768.
19. Tong Jiang, Jiajun Ren, Zhigang Shuai*, “Unified Definition of Exciton Coherence Length for Exciton-Phonon Coupled Molecular Aggregates”, Journal of Physical Chemistry Letters 2023, 14, 4541-4547.
20. Weitang Li, Jiajun Ren, Sainan Huai, Tianqi Cai, Zhigang Shuai*, Shengyu Zhang*, “Efficient Quantum Simulation of Electron-Phonon Systems by Variational Basis State Encoder”, Physical Review Research 2023, 5, 023046.

   Please visit the web page Publications for the full list.