Office: S511, Meng Min Wei SciTech Building

(蒙民伟科技大楼南楼511)

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

Tel:+86-10-62797689
Email:zgshuai AT tsinghua.edu.cn

Researcher ID:H-5576-2011(H-index 67)
ORCID:http://orcid.org/0000-0003-3867-2331

 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

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
• Self-assembly of supramolecules

CV

Journal Editorials

• Associate Editor of J. Mater. Chem. A (RSC, 2016-), Acta. Chim. Sin. (CCS, 2012-) and Univ. Chem. (PKU, 2015-2017)
• Editorial Board Member of: National Science Review (CAS, 2017 - ), J. Mater. Chem. C (RSC, 2014-), Theor. Chem. Acc. (Springer, 2010-), Sci China Chem. (CAS, 2008.1-2017.12), Acta Physico-Chimica Sinica (CCS, 2009-2014), Progress in Chemistry (CAS, 2009-), Science Bulletin (CAS, 2015 -); Adv. Theory Simul. (2017 - )
  
• Advisory Board Member of: Journal of Physical Chemistry (ACS, 2017-), WIRES Comput Mol Sci (Wiley, 2015-), Chem. Phys. Lett. (Elsevier,2015-), Chem. Asian J. (Wiley, 2014-), Nanoscale (RSC, 2012-)

Services

•  Elected Executive Council Member of the Chinese Chemical Society (2011-2014, 2015-2018) 中国化学会常务理事
•  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
  
•  Deputy Secretary-General of the Chinese Chemical Society (2007-2010, 2011-2014, 2015-2018)中国化学会副秘书长
  
•  National Representative of the IUPAC Committee on Chemistry Education (2010- 2017)
  
•  Associate Member of the IUPAC Physical and Biophysical Chemistry Division (2018 - Present)   
•  Member of the Academic Committee of: The Institute of Chemistry of CAS (2002-), The State Key Laboratory of the Physical Chemistry of Solid Surface (Xiamen University, 2009-), The MOE Key Laboratory of Mesoscopic Chemistry (Nanjing University, 2008-), Department of Chemistry of Tsinghua University (2008-), The MOE Key Laboratory of Organosilicon Chemistry and Materials Technology (Hangzhou Normal University, 2016-), CAS Key Laboratory of Organic Solids (2018 - Present).
  
• Vice President of the International Academy of Quantum Molecular Science (elected 2018 )

Recent Selected papers

1. 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., 2015, 137(40), 12929-12938. (doi)
2. 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., 2009, 131, 17728 – 17729.
3. 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. 2012, 24(26), 3568-3572
4. 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. 2011, 23(9), 1145-1153
5. Xiaodi Yang, Caili Wang, Wei Long, Zhigang Shuai*, Influences of crystal structures and molecular sizes on the charge mobility of organic semiconductors: oligothiophenes, Chem. Mater. 2008, 20 (9), 3205 – 3211
6. 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(4), 2593-2600.
7. Qian Peng, Yuanping Yi, Zhigang Shuai*, Jiushu Shao, Towards quantitative prediction of molecular luminescence quantum efficiency: role of Duschinsky rotation, J. Am. Chem. Soc. 2007, 129, 9333-9339
8. 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
9. 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. Advanced Materials 2015, 27(8), 1443-1449.
10. Zhigang Shuai*, Dong Wang, Qian Peng, and Hua Geng, Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials. Accounts of Chemical Research, 2014, 47(11), 3301-3309

   Please visit the web page Publications for the full list.