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Honours and Awards
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
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1983 |
B.Sc. in Physics from Sun Yat-Sen University (Guangzhou) |
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1986
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M. Sc. in Solid State Physics, Wuhan University, Supervisor: Nian-Ning Huang (Wuhan) |
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1989
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Ph.D. in Theoretical Physics, Fudan University, Supervisor: Xin Sun (Shanghai) |
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1990-2001
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Postdoc, Senior Research Associate in Jean-Luc Brédas Lab, University of Mons (Belgium) |
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2002
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Research Professor, Institute of Chemistry, The Chinese Academy of Sciences (Beijing) |
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2008
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Professor, Department of Chemistry, Tsinghua University (Beijing) |
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Journal Editorials
- Associate Editor of Acta. Chim. Sin. (CCS, 2012-)，J. Mater. Chem. A (RSC, 2016-2019), 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, 2019-2022), Acta Physico-Chimica Sinica (CCS, 2009-2014), Progress in Chemistry (CAS, 2009-), Science Bulletin (CAS, 2015-); Adv. Theory Simul. (2017-); Chemical Journal of Chinese Universities (2019 -); Research (Science Partner Journal) (2021-).
- (International) Advisory Board Member of: Journal of Physical Chemistry (ACS, 2017-), ChemPhysChem (Wiley, 2019-), 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 (2019-2021)
- Vice President of the Chinese Chemical Society (2019-2022) 中国化学会副理事长
- Elected Executive Council Member of the Chinese Chemical Society (2011-2014, 2015-2018, 2019-2022) 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 (2022-2025)
- 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-), State Key Laboratory of Physical Chemistry of Solid Surface (Xiamen University, 2009-), CAS Key Laboratory of Organic Solids (2018-), 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-), 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-).
Recent Selected papers
- 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)
- 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.
- 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
- 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
- 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
- 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.
- 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
- 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
- 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.
- 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.
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