Prof. Zhigang Shuai, Theoretical Chemistry

Office: New Chemistry Building (He Tian Building) 306 (phone: 62797689)

Laboratory: New Chemistry Building 325 (phone: 62772969), old chemistry building 224 (phone: 62794315)  


Address: Department of Chemistry. Tsinghua University, 100084 Beijing, China

Website of the research group:



BSc 1983, Zhongshan University, Guangzhou

MSc 1986, Jinan University, Guangzhou, and Wuhan University, Wuhan (supervisor: Nianning Huang)

PhD 1989, Fudan University, Shanghai (supervisor: Xin Sun)



1989, 8 – 1990, 2: Research assistant, Department of Physics, Fudan University, Shanghai

1990, 3 – 2001, 12: Postdoc, Senior Research Associate. University of Mons, Laboratory of Chemistry for Novel Materials.

2002, 1 – 2008, 4: Full Professor, Institute of Chemistry, Chinese Academy of Sciences (Hundred-Talent Program).

2008, 5 – date: Changjiang Scholar Professor, Department of Chemistry, Tsinghua University.



Structural Chemistry (Junior)

Theoretical Chemical Physics (Graduate)



2004 “Excellent” (top 20%) Hundred-Talent Program of the Chinese Academy of Sciences.

2004 “Outstanding Young Scientist Fund” of the National Science Foundation of China

2006 “Bai-Qian-Wan National Talent Program” of the Ministry of Personnel of China

2008 “Changjiang scholar Professor” of the Ministry of Education of China

2008 Member of the International Academy of Quantum Molecular Science (France)

2009 Fellow of the Royal Society of Chemistry (UK)

2011 Foreign Member of the Academia Europaea (London)

2012 CCS-AkzoNobel Chemical Sciences Award

2013 Associate member of the Royal Academy of Belgium


Academic Services

"Acta Chimica Sinica”, Associate Editor (2012-- )

"Frontiers of Chemistry in China”, Associate Editor-in-Chief (2009 - 2012)

"Theoretical Chemistry Accounts” (Springer), Member of the Editorial Board (2010 --)

"Nanoscale” (RSC), Member of the Advisory Board (2012-- )

"Science China Chemistry”, Member of the Editorial Board (2008 -- )

"Acta Physica Chimica Sinica” (Chinese Chemical Society), Member of editorial board (2009 -- )

"Journal of Theoretical & Computational Chemistry”, (World Scientific), Advisory Editor (2007 -- )

Deputy Secretary-General, Chinese Chemical Society (CCS) (2006-2010, 2011-2014)

Vice Chairman of the Theoretical Chemistry Division Committee of CCS (2006-2010)

Member of the Organic Solids Division Committee of CCS (2002-2006, 2006-2010, 2011-2014)

Adjunct Professor of Peking University, Nanjing University, Northeast Normal University, and Hunan University

Chairman of the 8th International Conference of Optical Probes for Conjugated Polymers (2009)

Chairman of the 15th International Congress of Quantum Chemistry (2015)


Research Interests

Theoretical chemistry, Computation and modeling of functional materials.



Zhigang Shuai, Ke Xia, Ed: “Nanostructure and function: theory, computation and modeling”, Science China Press, 2013, Beijing.

Zhigang Shuai, Linjun Wang, Chenchen Song, “Theory of charge transport in carbon electronic materials”, Springer, 2012, Heidelberg.

Zhigang Shuai, Jiushu Shao Edited “Theoretical chemistry: principle and application”, Science China Press, 2008, Beijing.

Zhigang Shuai, Jiushu Shao, Chapter 10 “Theoretical Chemistry” in “Frontier of Molecular Science” Edited by Chunli Bai, Science China Press, 2007, Beijing.

Zhigang Shuai, Chapter 8 “Progress in theoretical study of organic functional materials”, in “Progresses in functional materials chemistry” Edited by Daoben Zhu, Chemical Industry Press, 2005, Beijing.


Relected Publications:

(A full list of SCI papers can be found in

1. Linjun Wang, Guangjun Nan, Xiaodi Yang, Qian Peng, Qikai Li, Zhigang Shuai*, “Computational methods for design of organic materials with high charge mobility”, Chem. Soc. Rev., 2010, 39, 423-434

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 semicondcutors: 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. Yingli Niu, Qian Peng, Chunmei Deng, Xing Gao, Zhigang Shuai*, “Vibration Correlation Function Formalism for Optical Spectra and Radiative/Nonradiative transition rates: Roles of Duschinsky Rotation and Herzberg-Teller Effect”, J Phys Chem A 2010, 114(30), 7817-7831

10. Jianming Chen, Jinyang Xi, Dong Wang*, Zhigang Shuai*, Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction, J. Phys. Chem. Lett. 2013, 4(9), 1443-1448.