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  1. Rongrong Li, Zhiyun Hu, Zhigang Shuai*, and Xinzheng Yang*, Catalytic Enantioconvergent C(sp3) -N Coupling to Access Chiral Amines: A Concept Review. ChemCatChem, 2024, e202400049. (doi, pdf)
  2. Xuefeng Jiang, Sanzhong Luo, Kuangbiao Liao, Shan Jiang, Jing Ma, Jun Jiang, Zhigang Shuai, Artificial intelligence and automation to power the future of chemistry. Cell Reports Physical Science (2024), https://doi.org/10.1016/j.xcrp.2024.102049. (doi, pdf)
  3. Yufei Ge, Weitang Li, Jiajun Ren, and Zhigang Shuai*, Roles of nonlocal electron-phonon coupling on the electrical conductivity and Seebeck coefficient: A time-dependent DMRG study. Phys. Rev. B, 2024, 110, 035201. (doi, pdf)


  1. Tong Jiang, Jiajun Ren, and Zhigang Shuai*, Unified Definition of Exciton Coherence Length for Exciton−Phonon Coupled Molecular Aggregates. J. Phys. Chem. Lett., 2023, 14, 4541−4547. (doi, pdf)
  2. Weitang Li, Jiajun Ren, Sainan Huai, Tianqi Cai, Zhigang Shuai*, and Shengyu Zhang*, Efficient quantum simulation of electron-phonon systems by variational basis state encoder. Phys. Rev. Research, 2023, 5,  023046. (doi, pdf)
  3. Yuanheng Wang, Jiajun Ren* & Zhigang Shuai*, Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling. Nature Communications, 2023, 14, 5056. (doi, pdf)
  4. Weitang Li*, Jonathan Allcock, Lixue Cheng, Shi-Xin Zhang, Yu-Qin Chen, Jonathan P. Mailoa, Zhigang Shuai, and Shengyu Zhang*, TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era. J. Chem. Theory Comput., 2023, 19, 3966−3981. (doi, pdf)
  5. Hengrui Yang, Weitang Li, Jiajun Ren, and Zhigang Shuai*, Time-Dependent Density Matrix Renormalization Group Method for Quantum Transport with Phonon Coupling in Molecular Junction. J. Chem. Theory Comput., 2023, 19, 6070-6081. (doi, pdf)
  6. Shiyun Lin, QiOu, Qian Peng, Zhigang Shuai*, Computational studies on the excited state decay rates in aggregates of two-coordinate Cu (I) complexes: Thermally Activated Delayed Fluorescence and Aggregation Induced Emis. J Chin Chem Soc., 2023, 70:287–296. (doi, pdf)
  7. Bin Zhang and Zhigang Shuai*, Quantum Dynamical Approach to Predicting the Optical Pumping Threshold for Lasing in Organic Materials. J. Phys. Chem. Lett., 2023, 14, 8590−8598. (doi, pdf)
  8. Zhigang Shuai, Faster holes by delocalization. Nature Materials, 2023, 22, 1277–1278. (doi, pdf)
  9. Qi Sun, Jiajun Ren, Qian Peng, and Zhigang Shuai*, Heterofission Mechanism for Pure Organic Room Temperature Phosphorescence. Adv. Optical Mater., 2023, 2301769. (doi, pdf)



  1. Yu Wang, Qian Peng and Zhigang Shuai*, A computational scheme for evaluating the phosphorescence quantum efficiency: applied to blue-emitting tetradentate Pt(II) complexes. Mater. Horiz., 2022, 9, 334-341. (doi, pdf)
  2. Caiyao Yang, Pingchuan Shen, Qi Ou, Qian Peng, Shuyao Zhou, Jinshi Li, Zhirong Liu, Zujin Zhao, Anjun Qin, Zhigang Shuai*, Ben Zhong Tang*, and Xuefeng Guo*, Complete deciphering of the dynamic stereostructures of a single aggregation-induced emission molecule. Matter, 2022, 5, 1–11. (doi, pdf)
  3. Jiaxin Bai, Yaxin Huang, Haiyan Wang, Tianlei Guang, Qihua Liao, Huhu Cheng, Shanhao Deng, Qikai Li, Zhigang Shuai*, and Liangti Qu*, Sunlight-Coordinated High-Performance Moisture Power in Natural Conditions. Adv. Mater., 2022, 2103897. ( doi, pdf)
  4. Ningning Liang*, Guogang Liu, Deping Hu*, Kai Wang, Yan Li, Tianrui Zhai, Xinping Zhang, Zhigang Shuai, He Yan, Jianhui Hou, and Zhaohui Wang*, Heavy-Atom-Free Room Temperature Phosphorescent Rylene Imide for High-Performing Organic Photovoltaics. Adv. Sci., 2022, 9, 2103975. (doi, pdf)
  5. Mengshi Wang, Yuanheng Wang, Renjian Hu, Ruoxin Li, Zhigang Shuai, Yen Wei*, AIEgens with cyano-modification in different sites: Potential ‘Meta-site effect’ in mechanochromism behavior. Dyes and Pigments, 2022, 198, 109939. (doi, pdf)
  6. Shiyun Lin, Qi Ou*, and Zhigang Shuai*, Computational Selection of Thermally Activated Delayed Fluorescence (TADF) Molecules with Promising Electrically Pumped Lasing Property. ACS Materials Lett., 2022, 4, 487−496. (doi, pdf)
  7. Renjian Hu, Shiyun Lin, Mengshi Wang, Ruoxin Li, Zhigang Shuai, and Yen Wei*, Catechol Moiety Integrated Tri-Aryl Type AIEgen for Visual and Quantitative Boronic Acid Detection. Chem. Eur. J., 2022, 28, e202103351. (doi, pdf)
  8. Jiajun Ren*, Weitang Li, Tong Jiang, Yuanheng Wang, Zhigang Shuai*, Time-dependent density matrix renormalization group method for quantum dynamics in complex systems. WIREs Comput Mol Sci., 2022, e1614. (doi, pdf)
  9. Xing Gao*, Jiajun Ren, Alexander Eisfeld, and Zhigang Shuai, Non-Markovian stochastic Schrödinger equation: Matrix-product-state approach to the hierarchy of pure states. PHYSICAL REVIEW A, 2022, 105, L030202. (doi, pdf)
  10. Weitang Li, Jiajun Ren, Hengrui Yang and Zhigang Shuai*,On the fly swapping algorithm for ordering of degrees of freedom in density matrix renormalization group. J. Phys.: Condens. Matter., 2022, 34, 254003. (doi, pdf)
  11. Yuanheng Wang, Jiajun Ren, Weitang Li, and Zhigang Shuai*, Hybrid Quantum-Classical Boson Sampling Algorithm for Molecular Vibrationally Resolved Electronic Spectroscopy with Duschinsky Rotation and Anharmonicity. J. Phys. Chem. Lett., 2022, 13, 6391−6399. (doi, pdf)
  12. Mark Cesa, Ito Chao, Michael Droescher, Lori Ferrins, Zhigang Shuai, and Javier Garcia-Martinez, An Organizational Structure for the Future. Chemistry International, 2022-0228. (doi, pdf)
  13. Renjian Hu, Shiyun Lin, Hongye Huang, Wensheng Xie, Mengshi Wang, Ruoxin Li, Mei Tian, Zhigang Shuai, and Yen Wei*, A Family of Planar Luminogens with Active Photoluminescence in both Dispersion and Aggregation States. ChemPhotoChem, 2022, e202200079. (doi, pdf)
  14. Ming Fang* , Wenjuan Wei, Ruoxin Li, Liucheng Mao, Yuanheng Wang, Yan Guan, Qiang Chen, Zhigang Shuai and Yen Wei*, The Variance of Photophysical Properties of Tetraphenylethene and Its Derivatives during Their Transitions from Dissolved States to Solid States. Polymers, 2022, 14, 2880. (doi, pdf)
  15. Weitang Li, Zigeng Huang, Changsu Cao, Yifei Huang, Zhigang Shuai, Xiaoming Sun, Jinzhao Sun, Xiao Yuanf and Dingshun Lv*, Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers. Chem. Sci., 2022, 13, 8953. (doi, pdf)
  16. Bin Zhang and Zhigang Shuai, Detuning Effects on the Reverse Intersystem Crossing from Triplet Exciton to Lower Polariton. J. Phys. Chem. Lett., 2022, 13, 9279-9286. (doi, pdf)
  17. Qi Sun,  Yishi Wu,  Yuanyuan Cui,  Can Gao,  Qi Ou,  Deping Hu,  Lu Wang, Yue Wang, Huanli Dong,  Jianzhang Zhao, Chunfeng Zhang,  Zhigang Shuai*,  Hongbing Fu  and  Qian Peng*, Molecular design of DBA-type five-membered heterocyclic rings to achieve 200% exciton utilization for electroluminescence. Mater. Horiz., 2022,9, 2518-2523. (doi, pdf) (cover article)
  18. Yufei Ge, Weitang Li, Jiajun Ren, and Zhigang Shuai*, Computational Method for Evaluating the Thermoelectric Power Factor for Organic Materials Modeled by the Holstein Model: A Time-Dependent Density Matrix Renormalization Group Formalism. J. Chem. Theory Comput., 2022, 18, 6437-6446. (doi, pdf)
  19. Qi Sun, Tong Jiang, Qi Ou, Qian Peng, and Zhigang Shuai*, Influence of Intermolecular Packing on Light Emitting Efficiency and Carrier-Mobility of Organic Semiconductors: Theoretical Descriptor for Molecular Design. Adv. Optical Mater., 2022, 2202621. (doi, pdf)
  20. Ping-An Yin, Qi Ou*, Qian Peng, Zhigang Shuai*, Substituent-controlled aggregate luminescence: Computational unraveling of S1/S0 surface crossing. Aggregate, 2022, e291. (doi, pdf)



  1. Xingliang Peng, Qikai Li and Zhigang Shuai*, Influences of dynamic and static disorder on the carrier mobility of BTBT-C12 derivatives: a multiscale computational study. Nanoscale, 2021, 13, 3252. (doi, pdf)
  2. Qian Peng, Huili Ma, and Zhigang Shuai*, Theory of Long-Lived Room-Temperature Phosphorescence in Organic Aggregates. Acc. Chem. Res., 2021, 54, 940−949. (doi, pdf) (cover article)
  3. Zheng Pei, Qi Ou*, Yuezhi Mao*, Junjie Yang, Aurélien de la Lande, Felix Plasser*, Wanzhen Liang*, Zhigang Shuai*, and Yihan Shao*, Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. J. Phys. Chem. Lett., 2021, 12, 2712-2720. (doi, pdf)
  4. Lu Wang, Qi Ou, Qian Peng*, and Zhigang Shuai*, Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet−Triplet Excited States Interconversion. J. Phys. Chem. A, 2021, 125, 1468−1475. (doi, pdf)
  5. Sheng Huang, Zhigang Shuai and Dong Wang*, Ferroelectricity in 2D metal phosphorus trichalcogenides and van der Waals heterostructures for photocatalytic water splitting. J. Mater. Chem. A, 2021, 9, 2734 (doi, pdf)
  6. Meihui Liu, Yuling Wei, Qi Ou, Peiyi Yu, Guo Wang, Yuai Duan, Hua Geng*, Qian Peng*, Zhigang Shuai, and Yi Liao*, Molecular Design Strategy for Simultaneously Strong Luminescence and High Mobility: Multichannel CH-pi Interaction. J. Phys. Chem. Lett., 2021, 12, 938-946. (doi, pdf)
  7. Shiyun Lin, Qi Ou, Yu Wang, Qian Peng, and Zhigang Shuai*, Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene−Metal−Amide Complexes: A QM/MM Study.  J. Phys. Chem. Lett., 2021, 12, 2944−2953. (doi, pdf)
  8. Yufei Ge, Ran Liu, and Zhigang Shuai*, Abnormal Seebeck effect in doped conducting polymers. Appl. Phys. Lett., 2021 118, 123301. (doi, pdf)
  9. Yuanheng Wang, Jiajun Ren*, and Zhigang Shuai*, Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG. J. Chem. Phys., 2021, 154, 214109. (doi, pdf)
  10. Mengshi Wang, Yuanheng Wang, Renjian Hu, Jinying Yuan, Mei Tian, Xiaoyong Zhang, Zhigang Shuai & Yen Wei*, Intrinsic hydroquinone-functionalized aggregation-induced emission core shows redox and pH sensitivity. COMMUN. CHEM., 2021, 4, 55. (doi, pdf)
  11. Ran Liu , Yufei Ge , Dong Wang  and Zhigang Shuai*, Understanding the Temperature Dependence of the Seebeck Coefficient from First-Principles Band Structure Calculations for Organic Thermoelectric Materials. CCS Chem., 2021, 3, 1477–1483. (doi, pdf)
  12. 李维唐, 任佳骏, 帅志刚*, 含时密度矩阵重正化群的理论与应用. 高等学校化学学报, 2021, 42(7), 2085-2102. (doi, pdf
  13. Weitang Li, Jiajun Ren, Zhigang Shuai*, A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings. Nature Communications, 2021, 12, 4260. (doi, pdf)
  14. Qi Sun, Jiajun Ren, Tong Jiang, Qian Peng, Qi Ou,* and Zhigang Shuai*, Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H‑Aggregates. Nano Lett., 2021, 21, 5394−5400. (doi, pdf)
  15. Junjie Yang, Qi Ou*, Zheng Pei, Hua Wang, Binbin Weng, Zhigang Shuai*, Kieran Mullen* and Yihan Shao*, Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. J. Chem. Phys., 2021, 155, 064107. (doi, pdf)
  16. Tong Jiang, Jiajun Ren*, and Zhigang Shuai*, Chebyshev Matrix Product States with Canonical Orthogonalization for Spectral Functions of Many-Body Systems. J. Phys. Chem. Lett., 2021, 12, 9344−9352. (doi, pdf)
  17. Jie Xue, Jingyi Xu, Jiajun Ren*, Qingxin Liang, Qi Ou, Rui Wang, Zhigang Shuai, and Juan Qiao*, Intermolecular charge-transfer aggregates enable high-efficiency near-infrared emissions by nonadiabatic coupling suppression. Science China Chemistry, 2021. (doi, pdf)
  18. Michael Droescher*, Javier Garcia-Martinez and Zhigang Shuai, Emerging technologies for a more sustainable future. Pure Appl. Chem., 2021; 93(12): 1351–1352. (doi, pdf)
  19. Yifan Yao, Qi Ou, Kuidong Wang, Haijun Peng, Feier Fang, Yumeng Shi, Ye Wang, Daniel Iglesias Asperilla, Zhigang Shuai, and Paolo Samorì*, Supramolecular engineering of charge transfer in wide bandgap organic semiconductors with enhanced visible-to-NIR photoresponse. Nat. Commun., 2021, 12, 3667. (doi, pdf)
  20. Qi Ou, Yihan Shao, and Zhigang Shuai*, Enhanced Reverse Intersystem Crossing Promoted by Triplet Exciton–Photon Coupling. J. Am. Chem. Soc., 2021, 143, 42, 17786-17792. (doi, pdf)
  21. Jia-jun Ren, Yuan-heng Wang, Wei-tang Li, Tong Jiang, Zhi-gang Shuai*, Time-Dependent Density Matrix Renormalization Group Coupled with n-Mode Representation Potentials for the Excited State Radiationless Decay Rate: Formalism and Application to Azulene. Chinese Journal of Chemical Physics, 2021, 34(5), 565-582. (doi, pdf)
  22. Q. Peng, Z. Shuai, Molecular mechanism of aggregation-induced emission. Aggregate, 2021, 2, e91. (doi, pdf)
  23. Dan Liu, Qing Liao, Qian Peng, Haikuo Gao, Qi Sun, Jianbo De, Can Gao, Zhagen Miao, Zhengsheng Qin, Jiaxin Yang, Hongbing Fu, Zhigang Shuai, Huanli Dong*, and Wenping Hu, High Mobility Organic Lasing Semiconductor with Crystallization-Enhanced Emission for Light-Emitting Transistors. Angew. Chem. Int. Ed., 2021, 60, 20274-20279. (doi, pdf)
  24. Sheng Wang, Deping Hu, Xiaoyan Guan, Siliang Cai, Ge Shi, Zhigang Shuai, Jie Zhang*, Qian Peng*, and Xinhua Wan*,  Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing. Angew. Chem. Int. Ed., 2021, 60, 21918-21926. (doi, pdf)
  25. Yuyuan Lu*, Geng Deng and Zhigang Shuai, Future directions of chemical theory andComputation. Pure Appl. Chem. 2021; 93(12): 1423–1433. (doi, pdf)
  26. Xin Feng, Xingliang Peng, Baixin Peng, Zexin Li, Wentao Huang, Sijie Yang, Ke Pei, Zongdong Sun, Fuqiang Huang, Huiqiao Li, Zhigang Shuai,* and Tianyou Zhai*, Effect of strong intermolecular interaction in 2D inorganic molecular crystals. J. Am. Chem. Soc. 2021, 143, 48, 20192–20201. (doipdf)



  1. Weitang Li, Jiajun Ren*, and Zhigang Shuai, Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes. J. Chem. Phys., 2020, 152, 024127. (doi, pdf)
  2. Yajing Sun, Hua Geng, Qian Peng, and Zhigang Shuai*, Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates. ChemPhysChem, 2020, 21, 952-957. (doi, pdf)
  3. Tong Jiang, Weitang Li, Jiajun Ren*, and Zhigang Shuai*, Finite Temperature Dynamical Density Matrix Renormalization Group for Spectroscopy in Frequency Domain. J. Phys. Chem. Lett., 2020, 11, 3761−3768. (doi, pdf)
  4. Ping-An Yin, Qing Wan, Yingli Niu, Qian Peng*, Zhiming Wang*, Yuxuan Li, Anjun Qin, Zhigang Shuai*, and Ben Zhong Tang*, Theoretical and Experimental Investigations on the Aggregation-Enhanced Emission from Dark State: Vibronic Coupling Effect. Adv. Electron. Mater., 2020, 2000255. (doi, pdf)
  5. Dan Liu, Jianbo De, Haikuo Gao, Suqian Ma, Qi Ou, Shuai Li, Zhengsheng Qin, Huanli Dong*, Qing Liao, Bin Xu, Qian Peng, Zhigang Shuai, Wenjing Tian, Hongbing Fu, Xiaotao Zhang, Yonggang Zhen, and Wenping Hu, Organic Laser Molecule with High Mobility, High Photoluminescence Quantum Yield, and Deep-Blue Lasing Characteristics. J. Am. Chem. Soc., 2020, 142, 6332−6339. (doi, pdf)
  6. Hao Chen, Yihua Deng, Xiangyu Zhu, Lu Wang, Lei Lv, Xiaoxi Wu, Zijie Li, Qinqin Shi, Aidong Peng, Qian Peng*, Zhigang Shuai, Zujin Zhao*, Huajie Chen, and Hui Huang*, Toward Achieving Single-Molecule White Electroluminescence from Dual Emission of Fluorescence and Phosphorescence. Chem. Mater., 2020, 32, 4038−4044. (doi, pdf)
  7. Leixin Xiao, Zhiwei Wang, Chunfeng Zhang*, Xiaoyu Xie, Haibo Ma, Qian Peng, Zhongfu An, Xiaoyong Wang, Zhigang Shuai, and Min Xiao, Long Persistent Luminescence Enabled by Dissociation of TripletIntermediate States in an Organic Guest/Host System. J. Phys. Chem. Lett., 2020, 11, 3582−3588. (doi, pdf)
  8. Weitang Li, Jiajun Ren, and Zhigang Shuai*, Finite-Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors. J. Phys. Chem. Lett., 2020, 11, 4930−4936. (doi, pdf) (cover article)
  9. Zhigang Shuai*, Thermal Vibration Correlation Function Formalism for Molecular ExcitedState Decay Rates. Chin. J. Chem., 2020, 38, 1223-1232. (doi, pdf)
  10. Guanyu Chen, Jiangman Sun, Qian Peng, Qi Sun, Guan Wang, Yuanjing Cai,Xinggui Gu*, Zhigang Shuai, and Ben Zhong Tang*, Biradical-Featured Stable Organic-Small-Molecule Photothermal Materials for Highly Efficient Solar-Driven Water Evaporation. Adv. Mater., 2020 , 32, 1908537. (doi, pdf)
  11. Zhigang Shuaia), Weitang Li, Jiajun Ren, Yuqian Jiang, and Hua Geng, Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond. J. Chem. Phys., 2020, 153, 080902. (doi, pdf)
  12. Jiajun Rena), Weitang Li, Tong Jiang, and Zhigang Shuai, A general automatic method for optimal construction of matrix product operators using bipartite graph theory. J. Chem. Phys., 2020, 153, 084118. (doi, pdf)
  13. Qi Ou, Qian Peng, and Zhigang Shuai*, Toward Quantitative Prediction of Fluorescence Quantum Efficiency by Combining Direct Vibrational Conversion and Surface Crossing: BODIPYs as an Example. J. Phys. Chem. Lett., 2020, 11, 7790−7797. (doi, pdf) (cover article)
  14. Qi Ou, Qian Peng, Zhigang Shuai*, Computational screen-out strategy for electrically pumped organic laser materials. NATURE COMMUNICATIONS, 2020, 11, 4485. (doi, pdf)
  15. Yu Wang, Qian Peng*, Qi Ou, Shiyun Lin and Zhigang Shuai*, A novel molecular descriptor for highly efficient (φTADF> 90%) transition metal TADF Au(III) complexes. J. Mater. Chem. A, 2020, 8, 18721-18725. (doi, pdf)
  16. Zhonghao Zhou, Chan Qiao, Kang Wang, Lu Wang, Jie Liang, Qian Peng, Zhiyou Wei, Haiyun Dong, Chuang Zhang, Zhigang Shuai, Yongli Yan*, and Yong Sheng Zhao*, Experimentally Observed Reverse Intersystem Crossing-Boosted Lasing. Angew. Chem. Int. Ed. 2020, 59, 2–8. (doi, pdf)
  17. Zhigang Shuai, United to Advance Chemical Sciences. Nachrichten aus der Chemie, 2020, 68,3. (doi, pdf)
  18. 姜童, 任佳骏, 帅志刚*, 频域空间密度矩阵重正化群的研究进展. 高等学校化学学报 (CHEMICAL JOURNAL OF CHINESE UNIVERSITIES), 2020, 41,  2610~2628. (doi, pdf) (cover article)
  19. Guodong Wang, Jianqi Zhang*, Chen Yang, Yuheng Wang, Yi Xing, Muhammad Abdullah Adil, Yang Yang, Lijun Tian, Ming Su, Wuqiang Shang, Kun Lu, Zhigang Shuai, Zhixiang Wei*,Synergistic Optimization Enables Large‐Area Flexible Organic Solar Cells to Maintain over 98% PCE of the Small‐Area Rigid Devices. Advanced Materials, 2020, 32, 2005153. (doi, pdf)
  20. Yue Zheng, Yiwen Ding, Jiajun Ren, Yu Xiang, Zhigang Shuai*, and Aijun Tong*, Simultaneously and Selectively Imaging a Cytoplasm Membrane and Mitochondria Using a Dual-Colored Aggregation-Induced Emission Probe. ANALYTICAL CHEMISTRY, 2020, 92, 14494-14500. (doi, pdf)



  1. 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., 2019, 141, 1010-1015. (doi, pdf) (One of the most highly cited publications in JACS for the period 2018-2019)
  2. Tian Zhang, Wen Shi, Dong Wang, Shuping Zhuo, Qian Peng* and Zhigang Shuai*, Pressure-induced emission enhancement in hexaphenylsilole: a computational study. Journal of Materials Chemistry C, 2019, 7, 1388 - 1398. (doi, pdf)
  3. Yuqian Jiang, Hua Geng, Weitang Li, and Zhigang Shuai*, Understanding Carrier Transport in Organic Semiconductors: Computation of Charge Mobility Considering Quantum Nuclear Tunneling and Delocalization Effects. J. Chem. Theory Comput., 2019, 15, 1477−1491. (doi, pdf)
  4. Yajing Sun , Zhigang Shuai , and Dong Wang*, Reducing Lattice Thermal Conductivity of the Thermoelectric SnSe Monolayer: Role of Phonon–Electron Coupling. J. Phys. Chem. C, 2019, 123, 12001–12006. (doi, pdf)
  5. Wen Shi, Dong Wang,* and Zhigang Shuai*, High-Performance Organic Thermoelectric Materials: Theoretical Insights and Computational Design. Adv. Electron. Mater., 2019, 1800882. (doi, pdf)
  6. Yunpeng Liu, Wen Shi, Tianqi Zhao, Dong Wang*, and Zhigang Shuai*, Boosting the Seebeck Coefficient for Organic Coordination Polymers: Role of Doping-Induced Polaron Band Formation. J. Phys. Chem. Lett., 2019, 10, 2493−2499. (doi, pdf)
  7. Hua Geng, Lingyun Zhu, Yuanping Yi*, Daoben Zhu, and Zhigang Shuai*, Superexchange Induced Charge Transport in Organic Donor−Acceptor Cocrystals and Copolymers: A Theoretical Perspective. Chem. Mater., 2019, 31, 6424−6434. (doi, pdf)
  8. Chad Risko, Elsa Reichmanis, Roberto Lazzaroni, Zhigang Shuai, Carlos Toro, and Jillian M. Buriak, Festschrift in Honor of Prof. Jean-Luc Brédas on His 65th Birthday. Chem. Mater., 2019, 31, 6307−6308. (doi, pdf)
  9. Jie Xue, Qingxin Liang, Rui Wang, Jiayue Hou, Wenqiang Li, Qian Peng*, Zhigang Shuai, and Juan Qiao*, Highly Efficient Thermally Activated Delayed Fluorescence via J-Aggregates with Strong Intermolecular Charge Transfer. Adv. Mater., 2019, 31, 1808242. (doi, pdf)
  10. Huili Ma, Hongde Yu, Qian Peng*, Zhongfu An, Dong Wang, and Zhigang Shuai*,Hydrogen Bonding-Induced Morphology Dependence of Long-Lived Organic Room-Temperature Phosphorescence: A Computational Study. J. Phys. Chem. Lett., 2019, 10, 6948−6954. (doi, pdf)
  11. Shiyun Lin, Qian Peng*, Qi Ou, and Zhigang Shuai*, Strong Solid-State Fluorescence Induced by Restriction of the Coordinate Bond Bending in Two-Coordinate Copper(I)−Carbene Complexes. Inorg. Chem., 2019, 58, 14403−14409. (doi, pdf)
  12. Bowen Li, Yanbin Gong, Lu Wang, Hang Lin, Qianqian Li, Fengyun Guo, Zhen Li*, Qian Peng*, Zhigang Shuai, Liancheng Zhao, and Yong Zhang*, Highly Efficient Organic Room-Temperature Phosphorescent Luminophores through Tuning Triplet States and Spin-Orbit Coupling with Incorporation of a Secondary Group. J. Phys. Chem. Lett., 2019, 10, 7141-7147. (doi, pdf)
  13. 黄飞*,薄志山,耿延候,王献红,王利祥,马於光,侯剑辉,胡文平,裴坚,董焕丽,王树,李振,帅志刚,李永舫,曹镛, 光电高分子材料的研究进展. 高分子学报 (ACTA POLYMERICA SINICA), 2019, 50, 988-1046. (doi, pdf)



  1. Weitang Li, Hua Geng*, Zhigang Shuai*, Theoretical Insights into Molecular Blending on Charge Transport Properties in Organic Semiconductors Based on Quantum Nuclear Tunneling Model. J. Photonics Energy, 2018, 8, 032204. (doi, pdf)
  2. Xu Zhang, Denis Jacquemin, Qian Peng*, Zhigang Shuai*, and Daniel Escudero*, General Approach To Compute Phosphorescent OLED Efficiency. J. Phys. Chem. C, 2018, 122, 6340–6347. (doi, pdf)
  3. Yingli Niu, Wenqiang Li, Qian Peng*, Hua Geng, Yuanping Yi, Linjun Wang, Guangjun Nan, Dong Wang and Zhigang Shuai*, MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a Software Package for Predicting the Luminescent Properties and Mobility of Organic Functional Materials. Molecular Physics, 2018, 116, 1078-1090. (doi, pdf)
  4. Qiuhong Cui, Qian Peng, Yi Luo*, Yuqian Jiang, Yongli Yan, Cong Wei, Zhigang Shuai, Cheng Sun, Jiannian Yao and Yongsheng Zhao*,Asymmetric photon transport in organic semiconductor nanowires through electrically controlled exciton diffusion. Science Advances, 2018,4, eaap9861.(doi, pdf
  5. Zhen Wang, Xiangwei Zhu, Jianqi Zhang, Kun Lu*, Jin Fang, Yajie Zhang, Zaiyu Wang, Lingyun Zhu*, Wei Ma*, Zhigang Shuai, and Zhixiang Wei*, From Alloy-Like to Cascade Blended Structure: Designing High-Performance All-Small-Molecule Ternary Solar Cells. J. Am. Chem. Soc., 2018, 140, 1549-1556. (doi, pdf)
  6. Yuqian Jiang*, Zhigang Shuai* and Minghua Liu, The isotope effect on charge transport for bithiophene and di(n-hexyl)-bithiophene: impacts of deuteration position, deuteration number and side chain substitution position. Theoretical Chemistry Accounts, 2018, 137, 33. (doi, pdf)
  7. Yajing Sun, Zhigang Shuai, Dong Wang, Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics. Physical Chemistry Chemical Physics, 2018, 20, 14024-14030. (doi, pdf)
  8. Jinyang Xi, Yuma Nakamura, Tianqi Zhao, Dong Wang, Zhigang Shuai*, Theoretical Studies on the Deformation Potential, Electron-Phonon Coupling, and Carrier Transports of Layered Systems. Acta Physico-Chimica Sinica, 2018, 34, 961-976. (doi, pdf)
  9. Jianguo Wang, Xinggui Gu*, Huili Ma, Qian Peng, Xiaobo Huang, Xiaoyan Zheng, Simon H.P. Sung, Guogang Shan, Jacky W.Y. Lam, Zhigang Shuai, and Ben Zhong Tang*, A facile strategy for realizing room temperature phosphorescence and single molecule white light emission. NATURE COMMUNICATIONS, 2018, 9, 2963. (doi, pdf)
  10. Weijun Zhao, Zikai He*, Qian Peng*, Jacky W.Y. Lam, Huili Ma, Zijie Qiu, Yuncong Chen, Zheng Zhao, Zhigang Shuai, Yongqiang Dong*, and Ben Zhong Tang*, Highly sensitive switching of solid-state luminescence by controlling intersystem crossing. NATURE COMMUNICATIONS, 2018, 9, 3044. (doi, pdf)
  11. Long Gu, Huifang Shi, Mingxing Gu, Kun Ling, Huili Ma, Suzhi Cai, Lulu Song, Chaoqun Ma, Hai Li, Guichuan Xing, Xiaochun Hang, Jiewei Li, Yaru Gao, Wei Yao, Zhigang Shuai, Zhongfu An*, Xiaogang Liu*, and Wei Huang*, Dynamic Ultralong Organic Phosphorescence by Photoactivation. Angew. Chem. Int. Ed., 2018, 57, 8425 –8431. (doi, pdf)
  12. Feifei He, Changli Cheng, Hua Geng*, Yuanping Yi, and Zhigang Shuai*, Effect of donor length on electronic structures and charge transport polarity for DTDPP-based D–A copolymers: a computational study based on a super-exchange model. J. Mater. Chem. A, 2018, 6, 11985–11993. (doi, pdf)
  13. Jiajun Ren, Zhigang Shuai*, and Garnet Kin-Lic Chan*, Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature. J. Chem. Theory Comput., 2018, 14, 5027-5039. (doi, pdf)
  14. Yuqian Jiang*, Zhigang Shuai*, and Minghua Liu,Roles of Long-Range Hopping, Quantum Nuclear Effect, and Exciton Delocalization in Exciton Transport in Organic Semiconductors: A Multiscale Study. The Journal of Physical Chemistry C, 2018, 122, 18365-18375. (doi, pdf)
  15. Yajing Sun, Zhigang Shuai and Dong Wang*,Janus monolayer of WSeTe, a new structural phase transition material driven by electrostatic gating. Nanoscale, 2018, 10, 21629. (doi, pdf)
  16. Jahanzeb Khan, Yunpeng Liu, Tianqi Zhao, Hua Geng*, Wei Xu, and Zhigang Shuai*, High Performance Thermoelectric Materials Based on Metal Organic Coordination Polymers through First-Principles Band Engineering. Journal of Computational Chemistry, 2018, 39, 2582–2588. (doi, pdf)
  17. 帅志刚. 电子-振动耦合与材料光电功能的理论化学研究. 中国科学: 化学, 2018, 48, 154-163. (Zhigang Shuai,  Theoretical investigations on the electron-vibration couplings and description of opto-electronic properties of materials. Sci Sin Chim, 2018, 48, 154–163.)  (doi, pdf)



  1. Yuma Nakamura, Tianqi Zhao, Jinyang Xi, Wen Shi, Dong Wang*, Zhigang Shuai*, Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron–Phonon Couplings. Adv. Electron. Mater., 2017, 1700143. (doi, pdf)
  2. Zikai He, Weijun Zhao, Jacky W. Y. Lam, Qian Peng*, Huili Ma, Guodong Liang, Zhigang Shuai & Ben Zhong Tang*, White Light Emission from a Single Organic Molecule with Dual Phosphorescence at Room Temperature. Nat. Comm., 2017, 8, 416. (doi, pdf)
  3. Yajing Sun, Dong Wang* and Zhigang Shuai, Puckered Arsenene: A Promising Room-Temperature Thermoelectric Material from First-Principles Prediction. J. Phys. Chem. C, 2017, 121, 19080-19086. (doi, pdf)
  4. Wen Shi, Zhigang Shuai and Dong Wang*, Tuning Thermal Transport in Chain-Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study. Adv. Funct. Mater., 2017, 1702847. (doi, pdf)
  5. Tianqi Zhao, Yajing Sun, Zhigang Shuai, and Dong Wang*, GeAs2: A IV–V Group Two-Dimensional Semiconductor with Ultralow Thermal Conductivity and High Thermoelectric Efficiency. Chem. Mater., 2017, 29, 6261-6268. (doi, pdf)
  6. Qian Peng, Di Fan, Ruihong Duan, Yuanping Yi*, Yingli Niu, Dong Wang, and Zhigang Shuai*, Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule. J. Phys. Chem. C, 2017, 121, 13448-13456. (doi, pdf)
  7. Zhigang Shuai* and Qian Peng*, Organic Light-emitting Diodes: Theoretical Understanding of Highly Efficient Materials and Development of Computational Methodology. Natl. Sci. Rev., 2017, 4, 224-239. (doi, pdf)
  8. Liguo Jiang, Siqin Cao, Peter Pak-Hang Cheung, Xiaoyan Zheng, Chris Wai Tung Leung, Qian Peng, Zhigang Shuai, Ben Zhong Tang, Shuhuai Yao* and Xuhui Huang*, Real-time Monitoring of Hydrophobic Aggregation Reveals a Critical Role of Cooperativity in Hydrophobic Effect. Nat. Commun., 2017, 8, 15639. (doi, pdf)
  9. Jiajun Ren, Qian Peng, Xu Zhang, Yuanping Yi, and Zhigang Shuai*, Role of the Dark 2Ag State in Donor–Acceptor Copolymers as a Pathway for Singlet Fission: A DMRG Study. J. Phys. Chem. Lett., 2017, 8, 2175-2181. (doi, pdf)
  10. Wenqiang Li, Lili Zhu, Qiang Shi, Jiajun Ren, Qian Peng*, Zhigang Shuai*, Excitonic Coupling Effect on the Nonradiative Decay Rate in Molecular Aggregates: Formalism and Application. Chem. Phys. Lett., 2017, 683, 507-514. (doi, pdf)
  11. Changli Cheng, Hua Geng*, Yuanping Yi and Zhigang Shuai*. Super-exchange-induced High Performance Charge Transport in Donor–acceptor Copolymers. J. Mater. Chem. C, 2017, 5, 3247-3253. (doi, pdf)
  12. Jianfeng Chen, Wen Shi, Yuqian Jiang, Dong Wang*, Zhigang Shuai*. Strain Induced Polymorphism and Band Structure Modulation in Low-temperature 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene Single Crystal. Science China Chemistry, 2017, 60, 275-283. (doi, pdf)
  13. Wenqiang Li, Qian Peng*, Huili Ma, Jin Wen, Jing Ma, Linda A. Peteanu, and Zhigang Shuai*. Theoretical Investigations on the Roles of Intramolecular Structure Distortion versus Irregular Intermolecular Packing in Optical Spectra of 6T Nanoparticles. Chemistry of Materials, 2017, 29, 2513–2520. (doi, pdf)
  14. Tianqi Zhao, Dong Wang*, Zhigang Shuai*. Doping Optimization of Organic-inorganic Hybrid Perovskite CH3NH3PbI3 for High Thermoelectric Efficiency. Synthetic Metals, 2017, 225, 108-114. (doi, pdf)
  15. Zhen Wang, Lingyun Zhu*, Zhigang Shuai and Zhixiang Wei*, A-pi-D-pi-A Electron-Donating Small Molecules for Solution-Processed Organic Solar Cells: A Review. Macromolecular Rapid Communications, 2017,38, 1700470. (doi, pdf)
  16. Jie Yang, Zhiyuan Zhao, Hua Geng, Changli Cheng, Jinyang Chen, Yunlong Sun, Longxian Shi, Yuanping Yi, Zhigang Shuai, Yunlong Guo*, Shuai Wang*, and Yunqi Liu*, Isoindigo-Based Polymers with Small Effective Masses for High-Mobility Ambipolar Field-Effect Transistors. Adv. Mater., 2017, 29, 1702115. (doi, pdf)



  1. Wenqiang Li, Qian Peng*, Yujun Xie, Tian Zhang, Zhigang Shuai*. Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates. Acta Chim. Sinica, 2016, 74, 902-909. (doi, pdf)
  2. Weijun Zhao, Zikai He, Jacky W.Y. Lam, Qian Peng*, Huili Ma, Zhigang Shuai, Gongxun Bai, Jianhua Hao, Ben Zhong Tang*. Rational Molecular Design for Achieving Persistent and Efficient Pure Organic Room-Temperature Phosphorescence. Chem, 2016, 1, 592–602. (doi, pdf)
  3. Yajing Sun, Dong Wang*, and Zhigang Shuai*, Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction. J. Phys. Chem. C, 2016, 120, 21866-21870. (doi, pdf)
  4. Jiajun Ren, Yuanping Yi, and Zhigang Shuai*, Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization. J. Chem. Theory Comput., 2016, 12, 4871–4878. (doi, pdf)
  5. Huili Ma, Wen Shi, Jiajun Ren, Wenqiang Li, Qian Peng*, and Zhigang Shuai*, Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations. J. Phys. Chem. Lett., 2016, 7, 2893–2898. (doi, pdf)
  6. Qian Peng, Qinghua Shi, Yingli Niu, Yuanping Yi,* Shaorui Sun, Wenqiang Li and Zhigang Shuai*, Understanding the efficiency drooping of the deep blue organometallic phosphors: a computational study of radiative and non-radiative decay rates for triplets. J. Mater. Chem. C, 2016, 4, 6829-6838. (doi, pdf)
  7. Xiaoyan Zheng, Qian Peng*, Lizhe Zhu, Yujun Xie, Xuhui Huang* and Zhigang Shuai*, Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study. Nanoscale, 2016, 8, 15173-15180 . (doi, pdf)
  8. Tian Zhang, Qian Peng*, Changyun Quan, Han Nie, Yingli Niu, Yujun Xie, Zujin Zhao, Ben Zhong Tang, and Zhigang Shuai*, Using Isotope Effect to Probe Aggregation Induced Emission Mechanism: Theoretical Prediction and Experimental Validation. Chem. Sci., 2016, 7, 5573-5580. (doi, pdf)
  9. Ablikim Obolda, Qiming Peng, Chuanyou He, Tian Zhang, Jiajun Ren, Hongwei Ma, Zhigang Shuai*, and Feng Li*, Triplet–Polaron-Interaction-Induced Upconversion from Triplet to Singlet: a Possible Way to Obtain Highly Efficient OLEDs. Adv. Mater., 2016, b, 4740-4746. (doi, pdf)
  10. Zhiying Ma, Hua Geng*, Dong Wang*, and Zhigang Shuai. Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi-pi stacking. J. Mater. Chem. C, 2016, 4, 4546-4555. (doi, pdf)
  11. Tianqi Zhao, Wen Shi, Jinyang Xi, Dong Wang* and Zhigang Shuai*. Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles. Scientific Reports, 2016, 6, 19968~1-8. (doi, pdf)
  12. Yuqian Jiang, Xinxin Zhong, Wen Shi, Qian Peng, Hua Geng, Yi Zhao* and Zhigang Shuai*, Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors. Nanoscale Horizons, 2016, 1, 53-59. (doi, pdf)
  13. Rongjin Li, Xiaotao Zhang, Huanli Dong, Qikai Li, Zhigang Shuai, Wenping Hu*, Gibbs-Curie-Wulff Theorem in Organic Materials: A Case Study on the Relationship between Surface Energy and Crystal Growth. Adv. Mater., 2016, 28, 1697-1702. (doi, pdf)
  14. Xiangwei Zhu, Benzheng Xia, Kun Lu, Huan Li, Ruimin Zhou, Jianqi Zhang, Yajie Zhang, Zhigang Shuai, Zhixiang Wei*, Naphtho[1,2-b:5,6-b ']dithiophene-Based Small Molecules for Thick Film Organic Solar Cells with High Fill Factors. Chem. Mater. , 2016, 28, 943-950. (doi, pdf)
  15. Zongpeng Zhang, Lang Jiang, Changli Cheng, Yonggang Zhen, Guangyao Zhao, Hua Geng, Yuanping Yi, Liqiang Li, Huanli Dong, Zhigang Shuai, The Impact of Interlayer Electronic Coupling on Charge Transport in Organic Semiconductors: A Case Study on Titanylphthalocyanine Single Crystals. Angew. Chem. Int. Ed., 2016, 55, 5206-9. (doi, pdf)
  16. Yunke Qin, Changli Cheng, Hua Geng, Chao Wang, Wenping Hu, Wei Xu, Zhigang Shuai, Daoben Zhu, Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory. Phys. Chem. Chem. Phys., 2016, 18, 14094-14103. (doi, pdf)



  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, 12929-12938. (doi, pdf)
  2. Zikai He, Liuqing Zhang, Ju Mei, Tian Zhang, Jacky W. Y. Lam, Zhigang Shuai, Yong Qiang Dong*, and Ben Zhong Tang*, Polymorphism - Dependent and Switchable Emission of Butterfly - like Bis (diarylmethylene) dihydroanthracenes. Chem. Mater., 2015, 27,6601-6607. (doi, pdf)
  3. Di Fan, Yuanping Yi, Zhendong Li, Wenjian Liu, Qian Peng*, Zhigang Shuai*,Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer. J. Phys. Chem. A, 2015, 119, 5233–5240. (doi, pdf)
  4. Jie Liu, Huanli Dong*, Zongrui Wang, Deyang Ji, Changli Cheng, Hua Geng, Hantang Zhang, Yonggang Zhen, Lang Jiang, Hongbing Fu, Zhishan Bo, Wei Chen, Zhigang Shuai*, Wenping Hu*, Thin film field-effect transistors of 2,6-diphenyl anthracene (DPA). Chem. Commun., 2015, 51, 11777-11779.(doi, pdf)
  5. Yujun Xie, Tian Zhang, Zhen Li Qian Peng*, Yuanping Yi, Zhigang Shuai*, Influences of extent of conjugation on the aggregation - induced emission quantum efficiency in silole derivatives - A computational study. Chemistry – An Asian Journal, 2015, 10, 2154-2161. (doi, pdf)
  6. Tian Zhang, Huili Ma, Yingli Niu, Wenqiang Li, Dong Wang, Qian Peng*, Zhigang Shuai* and Wanzhen Liang, Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal. J. Phys. Chem. C, 2015, 119, 5040-5047. (doi, pdf)
  7. Yuqian Jiang, Qian Peng, Hua Geng, He Ma and Zhigang Shuai*. Negative isotope effect for charge transport in acenes and derivatives – a theoretical conclusion. Phys Chem Chem Phys, 2015, 17, 3273-3280. (doi, pdf)
  8. Jinyang Xi, Dong Wang and Zhigang Shuai*. Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2015, 5, 215-227. (doi, pdf)
  9. Zhigang Shuai, Lingyi Meng, Yuqian Jiang. Chapter 4: Theoretical Modeling of the Optical and Electrical Processes in Polymeric Solar Cells. in "Progress in high-efficient solution process organic photovoltaic devices --Fundamentals, Materials and Fabrication", pp. 101-142. Ed. by Yang Yang and Gang Li, Springer, Heidelberg, 2015. (doi, pdf)
  10. 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, 1443-1449. (doi, pdf)
  11. He Ma, Jiajun Ren, Zhigang Shuai*, Comparative study on the methodologies for calculating the excited state in DMRG. Scientia Sinica Chimica (中国科学化学), 2015, 45, 1316-1324. (In Chinese, special issue for celebration of the 80th birthday for Professor Lemin Li) (doi, pdf)
  12. Hongtao Zhang , Jingshu Hui , Hongliang Chen , Jianming Chen , Wei Xu , Zhigang Shuai, Daoben Zhu , and Xuefeng Guo*, Synergistic Photomodulation of Capacitive Coupling and Charge Separation Toward Functional Organic Field-Effect Transistors with High Responsivity. Adv. Electron. Mater., 2015, 1, 1500159. (doi, pdf)



  1. Lili Lin, Xin Li, Guangjun Tian, Hua Geng, Zhigang Shuai*, Yi Luo, First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal. Theoretical Chemistry Accounts, 2014, 133, 1551. (doi, pdf)
  2. Tian Zhang, Yuqian Jiang, Yingli Niu, Dong Wang, Qian Peng*, and Zhigang Shuai*. Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study. J. Phys. Chem. A, 2014, 118, 9094-9104. (doi, pdf)
  3. Jinyang Xi, Dong Wang, Yuanping Yi, Zhigang Shuai*. Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach. J. Chem. Phys., 2014, 141, 034704. (doi, pdf)
  4. Yuqian Jiang, Hua Geng, Wen Shi, Qian Peng, Xiaoyan Zheng, Zhigang Shuai*. Theoretical prediction of isotope effects on charge transport in organic semiconductors. J. Phys. Chem. Lett., 2014, 5, 2267-2273.(doi, pdf)
  5. Xiaoyan Zheng, Hua Geng, Yuanping Yi, Qikai Li, Yuqian Jiang, Dong Wang,* Zhigang Shuai*. Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study. Adv. Funct. Mater., 2014, 24, 5530. (doi, pdf)
  6. Jianhong Zhang, Xiaoyan Zheng, Runsheng Jiang, Yanwen Yu, Yongjun Li, Huibiao Liu, Qikai Li and Zhigang Shuai, Yuliang Li.* A “clicked” Porphyrin Cage with High Binding Affinity Towards Fullerenes. RSC. Adv.,  2014, 4, 27389-27392. (doi, pdf)
  7. Zhigang Shuai*, Dong Wang, Qian Peng, and Hua Geng, Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials. Accounts of Chemical research, 2014, 47, 3301-3309.(doi, pdf)
  8. Yunke Qin, Jing Zhang, Xiaoyan Zheng, Hua Geng, Guangyao Zhao, Wei Xu,* Wenping Hu,Zhigang Shuai, *and Daoben Zhu*. Charge-Transfer Complex Crystal Based on Extended-π-Conjugated Acceptor and Sulfur-Bridged Annulene: Charge-Transfer Interaction and Remarkable High Ambipolar Transport Characteristics. Adv. Mater., 2014, 24, 4093. (doi, pdf)
  9. Xing Gao, Hua Geng, Qian Peng, Jiajun Ren, Yuanping Yi, Dong Wang, and Zhigang Shuai*, Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers. J. Phys. Chem. C, 2014, 118, 6631-6640.(doi, pdf)
  10. Wen Shi, Jianming Chen, Jinyang Xi, Dong Wang* and Zhigang Shuai*, Search for Organic Thermoelectric Materials with High Mobility: The Case of 2,7-Dialkyl[1]benzothieno[3,2-b][1]benzothiophene Derivatives. Chem. Mater., 2014, 26, 2669-2677.(doi, pdf)
  11. Zhigang Shuai, Hua Geng, Wei Xu, Yi Liao, Jean-Marie André, From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation. Chemical Society Reviews, 2014, 43, 2662-2679. (doi, pdf)
  12. Zhigang Shuai, Qian Peng, Excited states structure and processes: Understanding organic light-emitting diodes at the molecular level. Physics Reports, 2014, 537(4): 123-156.(doi, pdf)
  13. Tian Zhang, Zhongyun Ma, Linjun Wang, Jinyang Xi, and Zhigang Shuai*, Interface Electronic Structures of Reversible Double-Docking Self-Assembled Monolayers on an Au(111) Surface. Phil. Trans. R. Soc. A, 372: 20130018. (doi, pdf)
  14. Qunyan Wu, Tian Zhang (co-first author), Qian Peng*, Dong Wang, and Zhigang Shuai*, Aggregation Induced Blue-Shifted Emission – the Molecular Picture from a QM/MM Study. Phys. Chem. Chem. Phys., 2014, 16, 5545-5552. (doi, pdf)
  15. Yuqian Jiang, Haihua Xu, Ni Zhao, Qian Peng, and Zhigang Shuai, Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers. Acta Chim. Sinica, 2014, 72, 201-207. (doi, pdf) (cover article)
  16. Jinyang Xi, Tianqi Zhao, Dong Wang, and Zhigang Shuai, Tunable Electronic Properties of Two-Dimensionalb Transition Metal Dichalcogenide Alloys: A First-Principles Prediction. J. Phys. Chem. Lett., 2014, 5, 285-291.(doi, pdf)
  17. Xiaotao Zhang, Jakob K. Sorensen, Xiaolong Fu, Yonggang Zhen, Guangyao Zhao, Lang Jiang, Huanli Dong, Jie Liu, Zhigang Shuai, Hua Geng, Thomas Bjørnholm, Wenping Hu, Rubrene analogues with the aggregation-induced emission enhancement behaviour. J. Mater. Chem. C, 2014, 2, 884-890.(doi, pdf)
  18. Zhigang Shuai, Xi Zhang, Jiushu Shao, Chemical Sciences: contributioons to building a sustainable society and sharing of international responsibilities. in"Vision 2050: how to succeed in the global chemistry enterprise", H. N. Cheng et al., ACS Symposium Series, American Chemical Society, Washington DC, 2014, pp. 101-139. (doi, pdf)
  19. Xiangwei , , , , , , , and ,Naphtho[1,2-b:5,6-b′]dithiophene Based Two-Dimensional Conjugated Polymers for Highly Efficient Thick-Film Inverted Polymer Solar Cells. Chem. Mater., 2014, 26, 6947-6954. (doi, pdf)



  1. Kai Liu, Xiaoyan Zheng (co-first author), Ashok Z. Samuel, S. G. Ramkumar, Suhrit Ghosh, Xinxin Tan, Dong Wang, Zhigang Shuai, S. Ramakrishnan, Dongsheng Liu, and Xi Zhang,Stretching Single Polymer Chains of Donor–Acceptor Foldamers: Toward the Quantitative Study on the Extent of Folding. Langmuir, 2013, 29, 14438-14443.(doi, pdf)
  2. Qunyan Wu, Qian Peng, Tian Zhang, Zhigang Shuai,Theoretical study on the aggregation induced emission. Scientia Sinica Chimica, 2013, 43, 1078-1089.(doi, pdf)
  3. Jing Zhang, Zhiying Ma, Qian Zhang, Virk Tarunpreet Singh, Hua Geng, Dong Wang, Wei Xu, Zhigang Shuai, Singh Kamaljit, Wenping Hu, Daoben Zhu, Substitution effects on the electrical tranporting properties of tetrathia[22]annulene[2,1,2,1]: experimental and theoretical investigations. J. Mater. Chem. C, 2013, 1, 5765-5771.(doi, pdf)
  4. ZhiGang Shuai, WenJian Liu, WanZhen Liang, Qiang Shi, Hui Chen, Theoretical study of the low-lying electronic excited states for molecular aggregates. Science China Chemistry, 2013, 9, 1258-1262.(doi, pdf)
  5. ZhiGang Shuai, Wei Xu, Qian Peng, Hua Geng, From electronic excited state theory to the property predictions of organic optoelectronic materials. Science China Chemistry, 2013, 9, 1277-1284.(doi, pdf)
  6. Liping Chen*, Linjun Wang, Zhigang Shuai, and David Beljonne, Energy Level Alignment and Charge Carrier Mobility in Noncovalently Functionalized Graphene. J. Phys. Chem. Lett., 2013, 4, 2158-2165.(doi, pdf)
  7. Qinghua Shi, Qian Peng, Shaorui Sun*, Zhigang Shuai*, Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex. Acta Chim. Sin., 2013, 71, 884-891.(doi, pdf)
  8. Xiaoyan Zheng, Zhigang Shuai* and Dong Wang*, Anion-Binding Properties of π-Electron Deficient Cavities in Bis(tetraoxacalix[2]arene[2]triazine): A Theoretical Study. J. Phys. Chem. A, 2013, 117, 3844-3851.(doi, pdf)
  9. Yanfeng Chen, Jinyang Xi, Dumitru O. Dumcenco, Zheng Liu, Kazu Suenaga, Dong Wang, Zhigang Shuai, Ying-Sheng Huang and Liming Xie*, Tunable Band Gap Photoluminescence from Atomically Thin Transition-Metal Dichalcogenide Alloys. ACS Nano, 2013, 7, 4610-4616.(doi, pdf)
  10. Jianming Chen, Jinyang Xi, Dong Wang* and Zhigang Shuai*, Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction. J. Phys. Chem. Lett., 2013, 4, 1443-1448.(doi, pdf)
  11. Xiaoyan Zheng, Dong Wang* and Zhigang Shuai*, Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly. Nanoscale, 2013, 5,3681-3689.(doi, pdf)
  12. Haihua Xu, Yuqian Jiang, Jun Li, Beng S. Ong, Zhigang Shuai, Jianbin Xu, and Ni Zhao*, Spectroscopic Study of Electron and Hole Polarons in a High-Mobility Donor–Acceptor Conjugated Copolymer. J. Phys. Chem. C, 2013, 117, 6835-6841.(doi, pdf)
  13. Xingang Zhao, Lanchao Ma, Lei Zhang, Yugeng Wen, Jianming Chen, Zhigang Shuai, Yunqi Liu*, and Xiaowei Zhan*, An Acetylene-Containing Perylene Diimide Copolymer for High Mobility n-Channel Transistor in Air. Macromolecules, 2013, 46, 2152-2158.(doi, pdf)
  14. Jing Zhang, Jiahui Tan, Zhiying Ma, Wei Xu*, Guangyao Zhao, Hua Geng, Chong’an Di, Wenping Hu*, Zhigang Shuai*, Kamaljit Singh*, Daoben Zhu*, Fullerene/Sulfur-Bridged Annulene Cocrystals: Two-Dimensional Segregated Heterojunctions with Ambipolar Transport Properties and Photoresponsivity. J. Am. Chem. Soc., 2013, 135, 558-561.(doi, pdf)
  15. 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, 1132-1143.(doi, pdf)
  16. Ti Wu, Jianming Chen, Yunlong Guo, Gui Yu, Zhigang Shuai, Yunqi Liu*, Synthesis and Characterization of N,N′-Substituted 15,15,16,16-Tetracyano-6,13-pentacenequinodimethane-2,3,9,10-tetracarboxylic Diimide Derivatives. Asian J. Org. Chem., 2013, 2, 220-224.(doi, pdf)
  17. P. Ramasami, H. H. Abdalah, E F Archibong, P. Blowers, T. A. Ford, R. Kakkar, Z. G. Shuai, H. F. Schaefer III, Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation. Pure and Applied Chemistry, 2013, 85, 1901-1918. (doi, pdf)



  1. Changqing Ye, Qian Peng, Mingzhu Li*, Jia Luo, Zhengming Tang, Jian Pei, Jianming Chen, Zhigang Shuai, Lei Jiang, Yanlin Song*, Multilevel Conductance Switching of Memory Device through Photoelectric Effect. J. Am. Chem. Soc., 2012, 134, 20053–20059. (doi, pdf)
  2. Dong Wang, Wen Shi, Jianming Chen, Jinyang Xi, Zhigang Shuai*, Modeling thermoelectric transport in organic materials. Phys. Chem. Chem. Phys., 2012, 14, 16505-16520. (doi, pdf) (cover article)
  3. Lili Lin, Hua Geng, Zhigang Shuai*, Yi Luo, Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors. Org. Electron., 2012, 13, 2763-2772. (doi, pdf)
  4. Jianming Chen, Dong Wang*, Zhigang Shuai*, First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation. J. Chem. Theory Comput., 2012, 8, 3338-3347. (doi, pdf)
  5. Xiaodan Tang, Yi Liao*, Hua Geng, Zhigang Shuai*, Fascinating Effect of Dehydrogenation on the transport properties of N-Heteropentacenes: Transformation from p- to n-type Semiconductor. J. Mater. Chem., 2012, 22, 18181-18191. (doi, pdf)
  6. Jinyang Xi, Mengqiu Long, Ling Tang, Dong Wang, Zhigang Shuai*, First-Principles Prediction of Charge Mobility in Carbon and Organic Nanomaterials. Nanoscale, 2012, 4, 4348-4369. (doi, pdf)
  7. Zhi−Guo Zhang, Siyuan Zhang, Jie Min, Chaohua Cui, Hua Geng, Zhigang Shuai, Yongfang Li*, Side Chain Engineering of Polythiophene Derivatives with a Thienylene–Vinylene Conjugated Side Chain for Application in Polymer Solar Cells. Macromolecules, 2012, 45, 2312-2320. (doi, pdf)
  8. Haifeng Wang, Pei Cheng, Yao Liu, Jianming Chen, Xiaowei Zhan*, Wenping Hu, Zhigang Shuai, Yongfang Li, Daoben Zhu, A conjugated polymer based on 5,5′-bibenzo[c][1,2,5]thiadiazole for high-performance solar cells. J. Mater. Chem., 2012, 22, 3432-3439. (doi, pdf)
  9. Jun Gao, Wei Guo*, Hua Geng, Xu Hou, Zhigang Shuai, Lei Jiang*, Layer-by-layer removal of insulating few-layer mica flakes for asymmetric ultra-thin nanopore fabrication. Nano Res., 2012, 5, 99-108. (doi, pdf)
  10. Qunyan Wu, Chunmei Deng, Qian Peng, Yingli Niu, Zhigang Shuai*, Quantum chemical insights into the Aggregation Induced Emission: A QM/MM study for pyrazine derivatives. J. Comput. Chem., 2012, 33, 1862-1869. (doi, pdf)
  11. Xiaoyan Zheng, Dong Wang*, Zhigang Shuai, and Xi Zhang, Molecular Dynamics Simulations of the Supramolecular Assembly between an Azobenzene-Containing Surfactant and α-Cyclodextrin: Role of Photoisomerization. J. Phys. Chem. B, 2012, 116, 823-832. (doi, pdf)
  12. 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, 3568-3572. (doi, pdf)
  13. Yuqian Jiang, Qian Peng, Xing Gao, Zhigang Shuai, Yingli Niu, Sheng Hsien Lin, Theoretical design of polythienylenevinylene derivatives for improvements of light-emitting and photovoltaic performances. J. Mater. Chem., 2012, 22, 4491-4501. (doi, pdf)
  14. Xing Gao, Qian Peng, Yingli Niu, Dong Wang*, Zhigang Shuai*, Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study. Phys. Chem. Chem. Phys., 2012, 14, 14207-14216. (doi, pdf)
  15. Qunyan Wu, Qian Peng, Yingli Niu, Xing Gao, and Zhigang Shuai*, Theoretical Insights into the Aggregation-Induced Emission by Hydrogen Bonding: A QM/MM Study. J. Phys. Chem. A, 2012, 116, 3881–3888. (doi, pdf)
  16. Ferdinand Rissner, ZhongYun Ma, Oliver T. Hofmann, Christian Slugovc, Zhigang Shuai, Egbert Zojer*, Radical self-assembled monolayers on Au(111) formed by the adsorption of closed-shell molecules. J. Mater. Chem., 2012, 22, 4269-4272. (doi, pdf)
  17. Jing Zhang, Hua Geng, Tarunpreet Singh Virk, Yan Zhao, Jiahui Tan, Chong-an Di, Wei Xu*, Kamaljit Singh, Wenping Hu, Zhigang Shuai*, Yunqi Liu, Daoben Zhu*, Sulfur-Bridged Annulene-TCNQ Co-Crystal: A Self-Assembled "Molecular Level Heterojunction" with Air Stable Ambipolar Charge Transport Behavior. Adv. Mater., 2012, 24, 2603-2607. (doi, pdf)
  18. Yanwen Yu, Qinghua Shi, Yongjun Li, Taifeng Liu, Liang Zhang, Zhigang Shuai, Yuliang Li*. Chem. Asian J., 2012, 7, 2904-2911. (doi, pdf)
  19. Wei-Jun Chu, Jianming Chen, Chuan-Feng Chen*, Yong Yang, Zhigang Shuai*, Amidourea-based hydrogen-bonded heteroduplexes: structure and assembling selectivity. Journal of Organic Chemistry, 2012, 77, 7815-7822. (doi, pdf)



  1. Hua Geng, Yingli Niu, Qian Peng, Zhigang Shuai*, Veaceslav Coropceanu*, and Jean-Luc Brédas, Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors. J. Chem. Phys., 2011, 135, 104703~1-7. (doi, pdf)
  2. Qinqin Shi, Haijun Fan, Yao Liu, Jianming Chen, Zhigang Shuai, Wenping Hu, Yongfang Li, Xiaowei Zhan*, Thiazolothiazole-containing polythiophenes with low HOMO level and high hole mobility for polymer solar cells. J. Polym. Sci., Part A: Polym. Chem., 2011, 49, 4875-4885. (doi, pdf)
  3. Qinwen Chen, Lingyi Meng, Qikai Li, Dong Wang, Wei Guo, Zhigang Shuai*, Lei Jiang*, Water Transport and Purification in Nanochannels Controlled by Asymmetric Wettability. Small, 2011, 7, 2225-2231. (doi, pdf)
  4. Chunmei Deng, Yingli Niu, Qian Peng*, Anjun Qin, Zhigang Shuai, Ben Zhong Tang*, Theoretical study of radiative and non-radiative decay processes in pyrazine derivatives. J. Chem. Phys., 2011, 135, 014304~1-8. (doi, pdf)
  5. Qinqin Shi, Haijun Fan, Yao Liu, Jianming Chen, Lanchao Ma, Wenping Hu, Zhigang Shuai, Yongfang Li, Xiaowei Zhan*, Side Chain Engineering of Copolymers Based on Bithiazole and Benzodithiophene for Enhanced Photovoltaic Performance. Macromolecules, 2011, 44, 4230-4240. (doi, pdf)
  6. Yuan Shang, Qikai Li, Lingyi Meng, Dong Wang, Zhigang Shuai*, Computational characterization of organic photovoltaic devices. Theor. Chem. Acc., 2011, 129, 291-301 (invited feature article). (doi, pdf)
  7. Zhongyun Ma, Ferdinand Rissner, Linjun Wang, Georg Heimel, Qikai Li, Zhigang Shuai*, Egbert Zojer*, Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning. Phys. Chem. Chem. Phys., 2011, 13, 9747-9760. (doi, pdf)
  8. Guangjun Nan*, Qiang Shi*, Zhigang Shuai, Zesheng Li*, Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation. Phys. Chem. Chem. Phys., 2011, 13, 9736-9746. (doi, pdf)
  9. Lingyi Meng, Dong Wang, Qikai Li, Yuanping Yi, Jean-Luc Brédas, Zhigang Shuai*, An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices. J. Chem. Phys., 2011, 134(12), 124102~1-7. (doi, pdf)
  10. 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. (doi, pdf)
  11. Dong Wang, Ling Tang, Mengqiu Long, Zhigang Shuai*, Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations. J. Phys. Chem. C, 2011, 115, 5940-5946. (doi, pdf)
  12. Wei Jiang, Yan Zhou, Hua Geng, Shidong Jiang, Shouke Yan, Wenping Hu, Zhaohui Wang*, Zhigang Shuai*, Jian Pei*, Solution-Processed, High-Performance Nanoribbon Transistors Based on Dithioperylene. J. Am. Chem. Soc., 2011, 133, 1-3. (doi, pdf)
  13. 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, 1145-1153. (doi, pdf)
  14. Qian Peng, Yingli Niu, Zhaohui Wang, Yuqian Jiang, Yan Li, Yajun Liu, Zhigang Shuai*, Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes. J. Chem. Phys., 2011, 134, 074510~1-10. (doi, pdf)
  15. Yuqian Jiang, Shuxiang Ruan, Shanshan Tang, Zhigang Shuai, Chemistry progress and civilization in ancient China. Bulletin of the Chinese Academy of Sciences, 2011, 25, 29-34. (doi, pdf)



  1. Yingli Niu, Qian Peng, Chunmei Deng, Xing Gao, Zhigang Shuai*, Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules. J. Phys. Chem. A, 2010, 114, 7817-7831 (invited feature article). (doi, pdf)
  2. Zhongming Wei, Wei Hong, Hua Geng, Chengliang Wang, Yaling Liu, Rongjin Li, Wei Xu, Zhigang Shuai, Wenping Hu, Quanrui Wang, Daoben Zhu, Organic Single Crystal Field-effect Transistors Based on 6H-pyrrolo[3,2-4,5-b']bis[1,4]benzothiazine and its Derivatives. Adv. Mater., 2010, 22, 2458-2462. (doi, pdf)
  3. Yuan Shang, Qikai Li, Lingyi Meng, Dong Wang, Zhigang Shuai*, Device simulation of low-band gap polymer solar cells: Influence of electron-hole pair dissociation and decay rates on open-circuit voltage. Appl. Phys. Lett., 2010, 97, 143511-13. (doi, pdf)
  4. Qian Shen, Linjun Wang, Song Liu, Yang Cao, Lin Gan, Xuefeng Guo*, Michael L. Steigerwald, Zhigang Shuai*, Zhongfan Liu*, Colin Nuckolls*, Photoactive Gate Dielectrics. Adv. Mater., 2010, 22, 3282-3287. (doi, pdf)
  5. Shanghui Ye, Yunqi Liu*, Jianming Chen, Kun Lu, Weiping Wu, Chunyan Du, Ying Liu, Ti Wu, Zhigang Shuai, Gui Yu, Solution-Processed Solid Solution of a Novel Carbazole Derivative for High Performance Blue Phosphorescent Organic Light-Emitting Diodes. Adv. Mater., 2010, 22, 4167-4171. (doi, pdf)
  6. Linjun Wang, Gerold M. Rangger, Zhongyun Ma, Qikai Li, Zhigang Shuai*, Egbert Zojer*, Georg Heimel, Is there a Au-S bond dipole in self-assembled monolayers on gold? Phys. Chem. Chem. Phys., 2010, 12, 4287-4290. (doi, pdf)
  7. 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. (doi, pdf)
  8. Yan Qian*, Minmin Cai, Shuangqing Wang, Yuanping Yi, Zhigang Shuai, Guoqiang Yang*. Synthesis and third-order optical nonlinearities of nickel complexes of 8-hydroxyquinoline derivatives. Opt. Commun., 2010, 283, 2228-2233. (doi, pdf)
  9. Qian Peng, Yingli Niu, Chunmei Deng, Zhigang Shuai*. Vibration correlation function formalism of radiative and non-radiative rates for complex molecules. Chem. Phys., 2010, 370, 215-222. (doi, pdf)
  10. Linjun Wang, Qikai Li, Zhigang Shuai*, Liping Chen, Qiang Shi. Multiscale study of charge mobility of organic semiconductor with dynamic disorders. Phys. Chem. Chem. Phys., 2010, 12, 3309-3314. (doi, pdf)
  11. Lingyi Meng, Yuan Shang, Qikai Li, Yongfang Li, Xiaowei Zhan, Zhigang Shuai*, Robin G. E. Kimber, Alison B Walker*. Dynamic Monte Carlo simulation for highly efficient polymer blend photovoltaics. J. Phys. Chem. B, 2010, 114, 36-41. (doi, pdf)
  12. Chunmei Deng, Yingli Niu, Qian Peng*, Zhigang Shuai*. Electronic Structures and Spectroscopic Properties of Group-14 Metalloles MPh6 (M=Si, Ge, Sn). Acta. Phys. Chim. Sin., 2010, 26, 1051-1058. (doi, pdf)
  13. Jianming Chen, Qikai Li*, Lingyi Meng, Zhigang Shuai*, Theoretical study on self-assembly in organic materials. Front. Chem. China., 2010, 5, 2-10. (doi, pdf)
  14. Shanghui Ye, Jianming Chen, Chong-an Di, Yunqi Liu*, Kun Lu, Weiping Wu, Chunyan Du, Ying Liu, Zhigang Shuai, Gui Yu, Phenyl-substituted fluorene-dimer cored anthracene derivatives: highly fluorescent and stable materials for high performance organic blue- and white-light-emitting diodes. Journal of Materials Chemistry, 2010, 20, 3186-3194. (doi, pdf)
  15. Guang-Jun Nan, Ren-Hui Zheng, Qiang Shi*, Zhi-Gang Shuai*, Mixed Quantum-Classical Approaches to Calculating Charge Transfer Rate Constants Applications to Realistic Systems. Acta Physico-Chimica Sinica, 2010, 26, 1755-1760. (doi, pdf)
  16. Chunyan Du, Yunlong Guo, Jianming Chen, Hongtao Liu, Ying Liu, Shanghui Ye, Kun Lu, jian Zheng, Ti Wu, Yunqi Liu*, Zhigang Shuai, Gui Yu, Design, Synthesis, and Properties of Asymmetrical Heteroacene and Its Application in Organic Electronics. Journal of Physical Chemistry C, 2010, 144, 10565-10571. (doi, pdf)



  1. Zhigang Shuai*, Theoretical Chemistry and Its Application to Sustainable Development. Progress in Chemistry, 2009, 21, 2259-2270. (doi, pdf)
  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. (doi, pdf)
  3. Ling Tang, Mengqiu Long, Dong Wang, Zhigang Shuai*, The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study. Sci. China, Ser. B, 2009, 52, 1646-1652. (doi, pdf)
  4. Dong Wang, Ling Tang, Mengqiu Long, Zhigang Shuai*, First-principles investigation of organic semiconductors for thermoelectric applications. J. Chem. Phys., 2009, 131, 224704. (doi, pdf)
  5. Linjun Wang, Gerold M. Rangger, Lorenz Romaner, Georg Heimel, Tomas Bu?ko, Zhongyun Ma, Qikai Li, Zhigang Shuai*, Egbert Zojer*, Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability. Adv. Funct. Mater., 2009, 19, 3766-3775. (doi, pdf)
  6. Guangjun Nan, Xiaodi Yang, Linjun Wang, Zhigang Shuai*, Yi Zhao, Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene. Phys. Rev. B, 2009, 79, 115203~1-9. (doi, pdf)
  7. Haifeng Wang, Yugeng Wen, Xiaodi Yang, Ying Wang, Weiyi Zhou, Shiming Zhang, Xiaowei Zhan*, Yunqi Liu*, Zhigang Shuai and Daoben Zhu*, Fused-Ring Pyrazine Derivatives for n-Type Field-Effect Transistors. ACS Appl. Mater. Interfaces, 2009, 1, 1122-1129. (doi, pdf)
  8. Guangjun Nan, Linjun Wang, Xiaodi Yang, Zhigang Shuai, Yi Zhao, Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes. J. Chem. Phys., 2009, 130, 024704~1-8. (doi, pdf)
  9. Guangjun Nan, Qiang Shi, Zhigang Shuai, Nonperturbative time-convolutionless quantum master equation from the path integral approach. J. Chem. Phys., 2009, 130, 134106~1-7. (doi, pdf)
  10. Chunhui Yang, Jingjie Du, Qian Peng, Ruirui Qiao, Wei Chen, Chuanlai Xu*, Zhigang Shuai, Mingyuan Gao*, Polyaniline/Fe3O4 Nanoparticle Composite: Synthesis and Reaction Mechanism. J. Phys. Chem. B, 2009, 113, 5052-5058. (doi, pdf)
  11. Xiaojiao Zhang, Mengqiu Long, Keqiu Chen*, Zhigang Shuai*, Qing Wan, B. S. Zou, Yan Zhang, Electronic transport properties in doped C-60 molecular devices. Appl. Phys. Lett., 2009, 94, 073503. (doi, pdf)
  12. Lin Tan, Lei Zhang, Xi Zhang, Xiaodi Yang, Linjun Wang, Zhaohui Wang, Liqiang Li, Wenping Hu, Zhigang Shuai, Lin Li, Daoben Zhu, A Densely and Uniformly Packed Organic Semiconductor Based on Annelated β-Trithiophenes for High-Performance Thin Film Transistors. Adv. Funct. Mater., 2009, 19, 272-276. (doi, pdf)
  13. Lingyi Meng, Qikai Li, Zhigang Shuai*, Effects of charge distribution on water filling process in carbon nanotube. Sci. China, Ser. B, 2009, 52, 137-143. (doi, pdf)
  14. Youtian Tao, Qiang Wang, Yuan Shang, Chuluo Yang, Liang Ao, Jingui Qin, Dongge Ma, Zhigang Shuai, Multifunctional bipolar riphenylamine/oxadiazole derivatives: highly efficient blue fluorescence, red phosphorescence host and two-color based white OLEDs. Chem. Commun., 2009, 77-79. (doi, pdf)
  15. Chunyan Du, Shanghui Ye, Jianming Chen, Yunlong Guo, Yunqi Liu*, Kun Lu, Ying Liu, Ting Qi, Xike Gao, Zhigang Shuai, Gui Yu, Asymmetrical Fluorene[2,3-b]benzo[d]thiophene Derivatives: Synthesis, Solid-State Structures, and Application in Solution-Processable Organic Light-Emitting Diodes. Chemistry - A European Journal, 2009, 15, 8275-8282. (doi, pdf)
  16. Chunyan Du, Jianming Chen, Yunlong Guo, Kun Lu, Shanghui Ye, Jian Zheng, Yunqi Liu*, Zhigang Shuai, Gui Yu, Dicyanovinyl heterotetracenes: synthesis, solid-state structures, and photophysical properties. Journal of Organic Chemistry, 2009, 74, 7322-7327. (doi, pdf)



  1. Chang He, Qingguo He, Yuanping Yi, Guanglong Wu, Fenglian Bai, Zhigang Shuai, Yongfang Li*, Improving the efficiency of solution processable organic photovoltaic devices by a star-shaped molecular geometry. J. Mater. Chem., 2008, 18, 4085-4090. (doi, pdf)
  2. Qian Peng, Yingli Niu, Zhigang Shuai*, Effect of Polyene Chain Length on the Photophysical Properties in Diphenpolyenes, Chem. J. Chinese U., 2008, 29, 2435-2439. (doi, pdf)
  3. Yingli Niu, Qian Peng, Zhigang Shuai*, Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect. Sci. China, Ser. B, 2008, 51, 1153-1158. (doi, pdf)
  4. Linjun Wang, Qikai Li, Zhigang Shuai*, First-principles study of electron-phonon couplings in organic molecular crystals. Journal of Molecular Science, 2008, 24, 133-138. (doi, pdf)
  5. Zhiqiang Fan, Keqiu Chen*, Qing Wan, B. S. Zou, Wenhui Duan, Zhigang Shuai, Theoretical investigation of the negative differential resistance in squashed C60 molecular device. Appl. Phys. Lett., 2008, 92, 263304~1-3. (doi, pdf)
  6. Mengqiu Long, Keqiu Chen, Lingling Wang, Wan Qing, B S Zou, Zhigang Shuai, Negative differential resistance behaviors in porphyrin molecular junctions modulated with side groups. Appl. Phys. Lett., 2008, 92, 243303~1-3. (doi, pdf)
  7. Linjun Wang, Qikai Li, Zhigang Shuai*, Effects of pressure and temperature on the carrier transports in organic crystal: a first-principles study. J. Chem. Phys., 2008, 128, 194706~1-9. (doi, pdf)
  8. Caili Wang, Fuhe Wang, Xiaodi Yang, Qikai Li, Zhigang Shuai *, Theoretical comparative studies of charge transports in molecular materials: pet, versus bnpery. Org. Electron., 2008, 9, 635-640. (doi, pdf)
  9. Lingyun Zhu, Yuanping Yi, Liping Chen, Zhigang Shuai*, Exciton binding energy of electronic polymers calculated from the first principles. J. Theor. Comput. Chem., 2008, 7, 517-530. (doi, pdf)
  10. Yuanhang He, Renjie Hui, Yuanping Yi, Zhigang Shuai*, Multiphoton absorption in expanded porphyrins, Acta Phys.-Chim. Sin., 2008, 24, 565-570. (doi, pdf)
  11. Yuanhang He, Renjie Hui, Yuanping Yi, Zhigang Shuai*, Theoretically rational designs of transport organic semiconductors based on heteroacenes. Chin. J. Chem., 2008, 26, 1005-1010. (doi, pdf)
  12. Qingxu Li, Qikai Li, Zhigang Shuai*, Local configuration interaction single excitation approach: application to singlet and triplet excited states structure for conjugated chains. Synth. Met., 2008, 158, 330-335. (doi, pdf)
  13. Yuanyuan Liu, Meigong Fan, Changrui Zhang, Wensheng Yang, Lingyun Zhu, Guangjin Zhang, Zhigang Shuai, Jianhua Zhou, Wenpeng Yan, Hongbing Fu, Jiannian Yao, Waterchromism of protonated photomerocyanine dye. Dye and Pigments, 2008, 76, 264-269. (doi, pdf)
  14. Yuanping Yi, Lingyun Zhu, Zhigang Shuai*, Theoretical designs of molecular photonics materials. Macromol. Theory Simul., 2008, 17, 12-22 (invited feature article). (doi, pdf)
  15. Qingxu Li, Liping Chen, Qikai Li, Zhigang Shuai*, Electron correlation effects on the nonlinear optical properties of conjugated chains. Chem. Phys. Lett., 2008, 457, 276~278. (doi, pdf)
  16. Qingxu Li, Yuanping Yi, Zhigang Shuai*, Local approach to coupled-cluster evaluation of polarizability for long conjugated molecules. J. Comput. Chem., 2008, 29, 1650-1655. (doi, pdf)
  17. Xiaodi Yang, Linjun Wang, 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, 3205~3211. (doi, pdf)
  18. Lingyi Meng, Qikai Li, Zhigang Shuai, Effects of size-constraint on interface and phase change of water in nanotube. J. Chem. Phys., 2008, 128, 134703~1-7. (doi, pdf)



  1. Kai Xiao, Ying Fu, Yunqi Liu*, Gui Yu, Jin Zhai, Lei Jiang, Wenping Hu*, Zhigang Shuai, Yi Luo*, Photoelectrical characteristics of a C/CNx multiwalled nanotube. Adv. Funct. Mater., 2007, 17, 2842-2846. (doi, pdf)
  2. Xike Gao, Wenfeng Qiu, Xiaodi Yang, Yunqi Liu,* Ying Wang, Hengjun Zhang, Ting Qi, Ying Liu, Kun Lu, Chunyan Du, Zhigang Shuai, Gui Yu, Daoben Zhu*, First Synthesis of 2,3,6,7-Tetrabromonaphthalene Diimide. Org. Lett., 2007, 9, 3917-3920. (doi, pdf)
  3. Xiong Yin, Hui Zhao, Liping Chen, Weiwei Tan, Jingbo Zhang, Yuxiang Weng, Zhigang Shuai, Xurui Xiao, Xiaowen Zhou, Xueping Li, Yuan Lin, The effects of pyridine derivative additives on interface processes at nanocrystalline TiO2 thin film in dye-sensitized solar cells. Surf. Interface Anal., 2007, 39, 809-816. (doi, pdf)
  4. Chang He, Qingguo He, Xiaodi Yang, Guanglong Wu, Chunhe Yang, Fenglian Bai*, Zhigang Shuai, Lingxuan Wang, Yongfang Li*, Synthesis and Photovoltaic Properties of a Solution-Processable Organic Molecule Containing Triphenylamine and DCM Moieties. J. Phys. Chem. C, 2007, 111, 8661-8666. (doi, pdf)
  5. Guoyong Wen, Deqing Zhang,* Yanyan Huang, Rui Zhao, Lingyun Zhu, Zhigang Shuai, and Daoben Zhu*, New Heterocyclic Tetrathiafulvalene Compounds with an Azobenzene Moiety: hotomodulation of the Electron-Donating Ability of the Tetrathiafulvalene Moiety. J. Org. Chem., 2007, 72, 6247-6250. (doi, pdf)
  6. Xiaorong He, Qikai Li, Yuliang Li*, Ning Wang, Yabin Song, Xiaofeng Liu, Mingjian Yuan, Wei Xu, Huibiao Liu, Shu Wang, Zhigang Shuai, Daoben Zhu, Spontaneously Aggregated Chiral Nanostructures from Achiral Tripod-Terpyridine. J. Phys. Chem. B, 2007, 111, 8063-8068. (doi, pdf)
  7. Meng-Qiu Long, Lingling Wang, Ke-Qiu Chen*, Xiao-Fei Li, B.S. Zou, Zhigang Shuai, Coupling effect on the electronic transport through dimolecular junctions. Phys. Lett. A, 2007, 365, 489-494. (doi, pdf)
  8. Yong Yang, Zhi-Yong Yang, Yuan-Ping Yi, Jun-Feng Xiang, Chuan-Feng Chen,* Li-Jun Wan*, Zhi-Gang Shuai*, Helical Molecular Duplex Strands: Multiple Hydrogen-Bond-Mediated Assembly of Self-Complementary Oligomeric Hydrazide Derivatives. J. Org. Chem., 2007, 72, 4936-4946. (doi, pdf)
  9. Cheng Wang, Lingyun Zhu, Junfeng Xiang, Yanxin Yu, Deqing Zhang, Zhigang Shuai, Daoben Zhu, Chiral Molecular Switches Based on Binaphthalene Molecules with Anthracene Moieties: CD Signal due to Interchromophoric Exciton Coupling and Modulation of CD Spectrum. J. Org. Chem., 2007, 72, 4306-4312. (doi, pdf)
  10. Hui Wu, Deqing Zhang, Lei Su, Kei Ohkubo, Chunxi Zhang, Shiwei Yin, Lanqun Mao, Zhigang Shuai, Shunichi Fukuzumi, Daoben Zhu, Intramolecular electron transfer within the substituted tetrathiafulvalene-quinone dyads: facilitated by metal ion and photomodulation in the presence of spiropyran. J. Am. Chem. Soc., 2007, 129, 6839-6846. (doi, pdf)
  11. Lingyun Zhu, Yuanping Yi, Zhigang Shuai*, Karin Schmidt, Egbert Zojer, Structure to property relationships for Multi-photon Absorption in Covalently linked Porphyrin Dimers: A Correction Vector INDO/MRDCI Study. J. Phys. Chem. A, 2007, 111, 8509-8518. (doi, pdf)
  12. Karin Schmidt, Sergio Brovelli, Veaceslav Coropceanu, David Beljonne, Jérôme Cornil, Cristina Bazzini, Tullio Caronna, Riccardo Tubino, Francesco Meinardi, Zhigang Shuai, Jean-Luc Brédas, Intersystem crossing processes in non-planar aromatic heterocyclic molecules. J. Phys. Chem. A, 2007, 111, 10490-10499. (doi, pdf)
  13. Liqiang Li, Hongxiang Li, Xiaodi Yang, Wenping Hu, Yabin Song, Zhigang Shuai, Wei Xu, Yunqi Liu, Daoben Zhu, An Ultra Closely Π-Stacked Organic Semiconductor for High Performance Field-effect Transistors. Adv. Mater., 2007, 19, 2613-2617. (doi, pdf)
  14. Shengde Ouyang, Yuanping Yi, Hua Geng, Zhigang Shuai*, Theoretical Study on the Electron Transport of Oligophenylene Derivatives Molecular Devices. Chin. J. Chem., 2007, 28, 952-954. (doi, pdf)
  15. Shijun Zheng, Amalia Leclercq, Jie Fu, Luca Beverina, Lazaro A. Padilha, Egbert Zojer, Karin Schmidt, Stephen Barlow, Jingdong Luo, Alex Jen, Yuanping Yi, Zhigang Shuai, Eric W. Van Stryland, David J. Hagan, Jean-Luc Brédas, and Seth R. Marder, Two-photon Absorption in Quadrupolar Bis(Acceptor)-terminated Chromophores with Electron-rich Bis(heterocycle)vinylene Bridges. Chem. Mater., 2007, 19, 432-442. (doi, pdf)
  16. Shijun Zheng, Luca Beverina, Jie Fu, Lazaro Padilha, Egbert Zojer, Stephen Barlow, Christian Fink, Ohyun Kwon, Yuanping Yi, Zhigang Shuai, Eric W. Van Stryland, David J. Hagan, Jean Luc Brédas, and Seth R. Marder, High Two-Photon Cross-sections in Bis(diarylaminostyryl) chromophores with Electron-rich Heterocycle and Bis(heterocycle)vinylene bridges. Chem. Commun., 2007, 1372-1374. (doi, pdf)
  17. Chuluo Yang*, Xiaowei Zhang, Han You, Lingyun Zhu, Lianqing Chen, Linna Zhu, Dongge Ma*, Zhigang Shuai*, Jingui Qin*, Tuning the Energy Level, Photophysical and Electroluminescent Properties of Heavy Metal Complexes by Controlling the Ligation of Metal with Carbon of Carbazole Unit. Adv. Funct. Mater., 2007, 17, 651-661. (doi, pdf)
  18. Shengde Ouyang, Yuanping Yi, Hua Geng, Zhigang Shuai*, Yi Luo*, Quantum chemical investigations on the electron transport characteristics of porphyrin and metal-porphyrin. Chin. J. Chem., 2007, 23, 87-91 . (doi, pdf)
  19. Qian Peng, Yuanping Yi, Zhigang Shuai*, Jiushu Shao, Excited state radiationless decay process with Duschinsky rotation effect: formalism and implementation. J. Chem. Phys., 2007, 126, 114302~1-8. (doi, pdf)
  20. K. Yang, L. P. Chen, Y. Q. Cai, N. Hiraoka, S. Li, J. F. Zhao, D. W. Shen, H. F. Song, H. Tian, L. H. Bai, Z. H. Chen, Z. G. Shuai*, D. L. Feng*, Inelastic X-Ray Scattering Study of Exciton Properties in a Small Organic Molecule. Phys. Rev. Lett., 2007, 98, 036404~1-4. (doi, pdf)
  21. Benjamin J. Coe*, Marek Samoc, Anna Samoc, Lingyun Zhu, Yuanping Yi and Zhigang Shuai*, Two-Photon Absorption Properties of Iron(II) and Ruthenium(II) Tris-Chelate Complexes of 2,2':4,4'':4',4'''-Quaterpyridinium Ligands. J. Phys. Chem. A, 2007, 111, 472-478. (doi, pdf)
  22. 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. (doi, pdf)
  23. Xiaofei Li, Keqiu Chen*, Lingling Wang, Mengqiu Long, B. S. Zou, Zhigang Shuai, Effect of length and size of heterojunction on the transport properties of carbon-nanotube devices. Appl. Phys. Lett., 2007, 91, 133511. (doi, pdf)
  24. Yuanping Yi, Qingxu Li, Lingyun Zhu, Zhigang Shuai*, Effects of donor/acceptor strengths on the multi-photon absorption: an EOM/CCSD correction vector study. J. Phys. Chem. A, 2007, 111, 9291-9298. (doi, pdf)
  25. Liping Chen, Yuanping Yi, Qikai Li, Zhigang Shuai*, Ke Yang, Dong Lai Feng, Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions. Synth. Met., 2007, 157, 670-677. (doi, pdf)
  26. Xiaodi Yang, Qikai Li, Zhigang Shuai*, Theoretical modeling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems. Nanotechnology, 2007, 18, 424029-1~6. (doi, pdf)
  27. Linjun Wang, Qian Peng, Qikai Li, Zhigang Shuai*, The roles of inter- and intra-molecular vibrations and band-hopping crossover in the charge transport in naphthalene crystal. J. Chem. Phys., 2007, 127, 044506~1-9. (doi, pdf)
  28. Hua Geng, Yanbin Hu, Zhigang Shuai*, Ke Xia, Hongjun Gao, Keqiu Chen, Molecular design of molecular devices with negative differential resistancethrough intermolecular interaction. J. Phys. Chem. C, 2007, 111, 19098-19102. (doi, pdf)
  29. Xiaofei Li, Keqiu Chen*, Lingling Wang, Mengqiu Long, B. S. Zou, Zhigang Shuai, Effect of intertube interaction on the transport properties of a carbon double-nanotube device. J. Appl. Phys., 2007, 101, 064514~1-4. (doi, pdf)



  1. Yanting Yang, Hua Geng, Zhigang Shuai*, Junbiao Peng*, First-principles electronic structure of light-emitting and transport materials: Zinc (II)2-(2-Hydroxyphenyl) benzothiazolate. Synth. Met., 2006, 156, 1287. (doi, pdf)
  2. G. J. Deng, G. R. Li, L. Y. Zhu, H. F. Zhou, Y. M. He, Q. H. Fan, Z. G. Shuai, Dendritic BIPHEP: Synthesis and application in asymmetric hydrogenation of beta-ketoesters. J. Mol. Catal. A - Chem., 2006, 244, 118-123. (doi, pdf)
  3. WenPing Hu, Hiroshi Nakashima, Erjing Wang, Kazuaki Furukawa, Hongxiang Li, Yi Luo, Zhigang Shuai, Yoshiaki Kashimura, Yunqi Liu, Keiichi Torimitsu, Advancing conjugated polymers into nanometer-scale devices. Pure and Appl. Chem., 2006, 78, 1803-1822. (doi, pdf)
  4. Sung-Jae Chung, Shijun Zheng, Toru Odani, Luca Beverina, Jie Fu, Lazaro A. Padhila, Arianna Biesso, Joel M. Hales, Xiaowei Zhan, Karin Schmidt, Aijun Ye, Egbert Zojer, Stephen Barlow, David J. Hagan, Eric W. Van Stryland, Yuanping Yi, Zhigang Shuai, Giorgio A. Pagani, Jean Luc Brédas, Joseph W. Perry, Seth R. Marder, Extended Squaraine Dyes with Large Two-Photon Cross-Sections. J. Am. Chem. Soc., 2006, 128, 14444-14445. (doi, pdf)
  5. Yabin Song, Chongan Di, Xiaodi Yang, Shouping Li, Wei Xu*, Yunqi Liu*, Lianming Yang, Zhigang Shuai*, Deqing Zhang, Daoben Zhu*, A cyclic triphenylamine dimer for organic field-effect transistors with high performance. J. Am. Chem. Soc., 2006, 128, 15940-15941. (doi, pdf)
  6. Liping Chen, Lingyun Zhu, Zhigang Shuai*, Singlet-Triplet Splittings and Their Relevance to the Spin-Dependent Exciton Formation in Light-Emitting Polymers: An EOM/CCSD Study. J. Phys. Chem. A, 2006, 110, 13349-13354. (doi, pdf)
  7. Sheng-de Ouyang, Hua Geng, Shiwei Yin, Zhigang Shuai, Quantum chemical investigations on the electron transport characteristics of BEMP and TEMP. Journal of Molecular Science, 2006, 22, 411. (doi, pdf)
  8. L. P. Chen, X. J. Hou, L. Y. Zhu, Shiwei Yin, Z. Shuai*, Theoretical design of light-emitting polymers – substitution effects of excited state ordering of polydiacetylene and polyacetylene. J. Theo. Comput. Chem., 2006, 5, 391-400. (doi, pdf)
  9. Hua Geng, Shiwei Yin, Xia Yang, Zhigang Shuai*, Banggui Liu, Geometric and electronic structures of the boron-doped photocatalyst TiO2. J. Phys.: Condens. Matter, 2006, 18, 87-96. (doi, pdf)
  10. Wenping Hu, Jun Jiang, Hiroshi Nakashima, Yi Luo, Keqiu Chen, Z. Shuai, Kazuaki Furukawa, Wei Lu, Yunqi Liu, Daoben Zhu, Keiichi Torimitsu, Electron transport in self-assembled polymer molecular junction. Phys. Rev. Lett., 2006, 96, 027801~1-4. (doi, pdf)
  11. Lingyun Zhu, Yuanping Yi, Zhigang Shuai*, Jean-Luc Brédas, David Beljonne, Egbert Zojer*, Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores. J. Chem. Phys., 2006, 125, 044101. (doi, pdf)
  12. Yuanping Yi, Lingyun Zhu, Zhigang Shuai*. The correction vector method for three-photon absorption: The effects of π conjugation in extended rylenebis(dicarboximide)s. J. Chem. Phys., 2006, 125, 164505~1-7. (doi, pdf)
  13. Shiwei Yin, Yuanping Yi, Qingxu Li, Gui Yu, Yunqi Liu, Zhigang Shuai*. Balanced carrier transports of electrons and holes in silole-based compounds - A theoretical study. J. Phys. Chem. A, 2006, 110, 7138-7143. (doi, pdf)
  14. Shiwei Yin, Qian Peng, Zhigang Shuai*, Weihai Fang, Yanhua Wang, Yi Luo. Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles. Phys. Rev. B, 2006, 73, 205409. (doi, pdf)
  15. Yucheng Zhou, Deqing Zhang*, Lingyun Zhu, Zhigang Shuai, Daoben Zhu*. Binaphthalene molecules with tetrathiafulvalene units: CD spectrum modulation and new chiral molecular switches by reversible oxidation and reduction of tetrathiafulvalene units. J. Org. Chem., 2006, 71, 2123-2130. (doi, pdf)
  16. Yanting Yang, Hua Geng, Shiwei Yin, Zhigang Shuai*, Junbiao Peng*. First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum. J. Phys. Chem. B, 2006, 110, 3180-3184. (doi, pdf)



  1. Huang WQ, Chen KQ, Shuai Z, Wang LL, Hu WY, Lattice thermal conductivity in a hollow silicon nanowire. INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2005, 9, 1017-1027. (doi, pdf)
  2. Lingyun Zhu, Yuanping Yi, Zhigang Shuai, Multiphoton absorption cross sections calculated by coupled cluster equation of motion method. Journal of Molecular Science, 2005, 21, 1-14. (doi, pdf)
  3. Zhang GX, Zhang DQ, Yin SW, Yang XD, Shuai Z, Zhu DB, 1,3-Dithiole-2-thione derivatives featuring an anthracene unit: new selective chemodosimeters for Hg(II) ion. Chem. Commun., 2005, 2161-2163. (doi, pdf)
  4. Zhou X, Ren AM, Feng JK, Shuai ZG, Theoretical investigation on the one- and two-photon absorption properties of a series of porphyrazines with annulated 1,2,5-thiadiazole and 1,4-dimethyloxybenzene moieties. J. Photochem. Photobio. A - Chem., 2005, 172, 126-134. (doi, pdf)
  5. Yu G, Xu XJ, Liu YQ, Jiang ZQ, Yin SW, Shuai ZG, Zhu DB, Duan XB, Lu P, Efficient blue electroluminescent device using tetra(beta-naphthyl)silane as a hole-blocking material. Appl. Phys. Lett., 2005, 87, 222115. (doi, pdf)
  6. Zhao YS, Yang WS, Xiao DB, Sheng XH, Yang X, Shuai ZG, Luo Y, Yao JN, Single crystalline submicrotubes from small organic molecules. Chem. Mater., 2005, 17, 6430-6435. (doi, pdf)
  7. Keqiu Chen, Wenxia Li, Wenhui Duan, Z. Shuai, Bingling Gu, Effect of defects on the thermal conductivity in a nanowire. Phys. Rev. B, 2005, 72, 045422. (doi, pdf)
  8. Weiqing Huang, Keqiu Chen, Z. Shuai, Lingling Wang, Wangyu Hu, B. S. Zou, Acoustic-phonon transmission and thermal conductance in a double-bend quantum waveguide. J. Appl. Phys., 2005, 98, 093524. (doi, pdf)
  9. Xinjun Wang, Lingling Wang, Weiqing Huang, Keqiu Chen, Z. Shuai, B. S. Zou, The evolution of the localized interface optical-phonon modes in a finite superlattice with a structural defect. Semicond. Sci. Tech., 2005, 20, 1027-1033. (doi, pdf)
  10. Weiqing Huang, Keqiu Chen, Z. Shuai, Lingling Wang, Wangyu Hu, B. S. Zou, Localized electronic states in N-layer-based superlattices with structural defects. Physica E, 2005, 28, 374-384. (doi, pdf)
  11. Z. Shuai, Qingxu Li, Yuanping Yi, Coupled-cluster equation of motion study for the electronic and optical properties of conjugated systems. Journal of Theoretical and Computational Chemistry, 2005, 4, 603-622. (doi, pdf)
  12. D. Beljonne, Z. Shuai, A. Ye, Jean-Luc Brédas, Charge-recombination processes in oligomer- and polymer-based light-emitting diodes: A molecular picture. Journal of the Society for Information Display, 2005, 13, 419. (doi, pdf)
  13. Baoxiu Mi, Yongqiang Dong, Zhen Li, Jacky W. Y. Lam, Matthias H?u?ler, Hoi Sing Kwok, Yuping Dong, Yunqi Liu, Yi Luo, Zhigang Shuai, Daoben Zhu, Ben Zhong Tang, Making silole photovoltaically active by attaching carbazolyl donor groups to the silolyl acceptor core. Chem. Commun., 2005, 3583. (doi, pdf)
  14. Hua Geng, Shiwei Yin, Ke-Qiu Chen, Zhigang Shuai*, Effects of intermolecular interaction and molecule-electrode couplings on the molecular electronic conductance. J. Phys. Chem. B, 2005, 129, 12304-12308. (doi, pdf)
  15. Gui Yu*, Shiwei Yin, Yunqi Liu*, Jiangshan Chen, Xinjun Xu, Xiaobo Sun, Dongge Ma, Xiaowei Zhan, Qian Peng, Zhigang Shuai*, Benzhong Tang, Daoben Zhu*, Weihai Fang, and Yi Luo, Structures, Electronic States, Photoluminescence, and Carrier Transport Properties of 1,1-Disubstituted 2,3,4,5-Tetraphenylsiloles. J. Am. Chem. Soc., 2005, 127, 6335-6346 . (doi, pdf)
  16. WeiQing Huang, Keqiu Chen, Z. Shuai, Lingling Wang, Wangyu Hu, Discontinuity effect on the phonon transmission and thermal conductance in a dielectric quantum waveguide. Phys. Lett. A, 2005, 336, 245-252. (doi, pdf)



  1. Debao Xiao, Wensheng Yang, Jiannian Yao, Lu Xi, Xia Yang, Zhigang Shuai, Size-dependent Exciton Chirality in (R)-(+)-1, 1'-Bi-2-naphthol Dimethyl Ether Nanoparticles. J. Am. Chem. Soc., 2004, 126, 15439. (doi, pdf)
  2. Weiqing Huang, Keqiu Chen, Zhigang Shuai, Lingling Wang, Wangyu Hu, Magneto-coupling effect on surface electron states in a semi-infinite superlattice. Acta Physica Sinica, 2004, 53, 2330. (doi, pdf)
  3. A. Ye, Z. Shuai, O. Kwon, J. L. Brédas, and D. Beljonne, Optical properties of singly charged conjugated oligomers: A Coupled-Cluster Equation of Motion study. J. Chem. Phys., 2004, 121, 5567. (doi, pdf)
  4. Hongmei Wang, Zhiliang Liu, Caiming Liu, Deqing Zhang, Zhengliang Lu, Hua Geng, Zhigang Shuai, and Daoben Zhu, Coordination Complexes of 2-(4-Quinolyl)nitronyl Nitroxide with M(hfac)2 [M ) Mn(II), Co(II), and Cu(II)]: Syntheses, Crystal Structures, and Magnetic Characterization. Inorganic Chemistry, 2004, 43, 4091. (doi, pdf)
  5. A. Kadashchuk, A. Vakhnin, I. Blonski, D. Beljonne, Z. Shuai, J. L. Brédas, V. I. Arkhipov, P. Heremans, E. V. Emelianova, and H. B?ssler, Singlet-triplet splitting of geminate electron-hole pairs in conjugated polymers. Phys. Rev. Lett., 2004, 93, 66803. (doi, pdf)
  6. Zhiyuan Tian, Yu Chen, Wensheng Yang, Jiannian Yao, Lingyun Zhu, Zhigang Shuai, Low-Dimensional Aggregates from Stilbazolium-Like Dyes. Angewandte Chemie Int. Ed., 2004, 43, 4060. (doi, pdf)
  7. Weiqing Huang, Keqiu Chen, Z. Shuai, Lingling Wang, Wangyu Hu, Influence of the coupling between the normal and lateral motions on surface states of a semi-infinite superlattice with a cap layer. Phys. Lett. A, 2004, 325, 70-78. (doi, pdf)
  8. Lingyun Zhu, Xia Yang, Yuanping Yi, Pengfei Xuan, Zhigang Shuai*, Dezhan Chen, E. Zojer, J. L. Bredas, D. Beljonne, Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum chemical study. J. Chem. Phys., 2004, 121, 11060. (doi, pdf)
  9. Hongmei Wang, Deqing Zhang, Xuefeng Guo, Lingyun Zhu, Zhigang Shuai, and Daoben Zhu, Tuning the fluorescence of 1-imino nitroxide pyrene with two chemical inputs: mimicking the performance of an "AND" gate. Chem. Commun., 2004, , 670. (doi, pdf)
  10. Wei Zhao, Wanhong Ma, Chuncheng Chen, Jincai Zhao and Zhigang Shuai, Efficient Degradation of Toxic Organic Pollutants With Ni2O3/TiO2-xBx Under Visible Irradiation. J. Am. Chem. Soc., 2004, 126, 4782. (doi, pdf)
  11. David Beljonne, Aijun Ye, Zhigang Shuai, Jean-Luc Bredas, Chain-length dependence of singlet and triplet formation rates in organic light-emitting diodes. Adv. Funct. Mater., 2004, 14, 684. (doi, pdf)
  12. Shiwei Yin, Liping Chen, Pengfei Xuan, Ke-Qiu Chen, Z. Shuai*, Field Effect on the Singlet and Triplet Exciton Formation In Organic/Polymeric Light-Emitting Diodes. J. Phys. Chem. B, 2004, 108, 9608-9613. (doi, pdf)
  13. Yan Fang, Shengli Gao, Xia Yang, Z. Shuai*, D. Beljonne, and J.L. Brédas, Charge-Transfer States and White Emission in Organic Light-Emitting Diodes: A Theoretical Investigation. Synth. Met., 2004, 141, 43. (doi, pdf)
  14. Xia Yang, Liping Chen, Zhigang Shuai*, Yunqi Liu, and Daoben Zhu, Charge Transport Behaviors in Aligned Carbon Nanotubes: A Quantum-Chemical Investigation. Adv. Funct. Mater., 2004, 14, 289. (doi, pdf)



  1. Gui Yu, Shiwei Yin, Yunqi Liu, Zhigang Shuai, Daoben Zhu, Structures, Electronic States, and Electroluminescent Properties of a Zinc(II) 2-(2-Hydroxyphenyl)Benzothiazolate Complex. J. Am. Chem. Soc., 2003, 125, 14816. (doi, pdf)
  2. Zhigang Shuai*, Shiwei Yin, Liping Chen, Aijun Ye, David Beljonne, Jean-Luc Brédas, Theoretical Investigation of the spin-dependent exciton formation rates in polymeric light-emitting diodes. J. Chin. Chem. Soc., 2003, 50, 691-702. (doi, pdf)
  3. D. Zhang, W. Liu, Z. Shuai, H. Hu, W. Xu, D. Zhu, A new hetero-spin compound derived from 1,4-bis(nitronyl nitroxide)benzene and Mn(II)hexafluoroacetylacetonate fro studies on molecular magnetism. Synth. Met., 2003, 601, 133-134. (doi, pdf)
  4. Debao Xiao, Lu Xi, Wensheng Yang, Hongbing Fu, Zhigang Shuai, Yan Fang, Jiannian Yao, Size-Tunable Emission from 1,3-Diphenyl-5-(2-anthryl)-2-pyrazoline Nanoparticles. J. Am. Chem. Soc., 2003, 125, 6740. (doi, pdf)
  5. Shiwei Yin, Z. Shuai*, Yilin Wang, A Quantitative Structure –Property Relationship Study of the Glass Transition Temperature of OLED Materials. J. Chem. Inf. Comput. Sci., 2003, 43, 970. (doi, pdf)
  6. Hao Sun, Zhen Zhao, Franck C. Spano, David Beljonne, Jerome Cornil, Zhigang Shuai, Jean-Luc Bredas, Absorption and Emission in Quaterthienyl Thin Films. Adv. Mater., 2003, 15, 818. (doi, pdf)
  7. D. Beljonne, G. Pourtois, Z. Shuai, E. Hennebicq, G. D. Scholes, J. L. Brédas, Energy transfer in π-conjugated polymers: Interchain vs. intrachain processes in polyindenofluorene. Synth. Met., 2003, 137, 1369. (doi, pdf)
  8. A. Ye, Z. Shuai, D. Beljonne, J. L. Brédas, Coupled-cluster approach for studying the optical properties of charged conjugated molecules. Synth. Met., 2003, 137, 1077. (doi, pdf)
  9. Deqing Zhang*, Hongqin Zhu, Wei Xu, Zhigang Shuai, Daoben Zhu*, Structural and magnetic studies of quinoline and N-methyl quinolinium-substituted nitronyl nitroxides. Synthetic Metals, 2003, 139, 479-483. (doi, pdf)



  1. A. Ye, Z. Shuai, J. L. Brédas, Coupled-Cluster approach for studying the singlet and triplet exciton formation rates in conjugated polymer LEDs. Phys. Rev. B, 2002, 65, 45208. (doi, pdf)
  2. J. L. Brédas, D. Beljonne, J. Cornil, J. Ph. Calbert, Z. Shuai, R. Silbey, Electronic Structure of pi-Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Transport Properties. Synth. Met., 2002, 125, 107. (doi, pdf)
  3. A.S. Dhoot, D.S. Ginger, D. Beljonne, Z. Shuai, N.C. Greenham, Triplet formation and decay iin conjugated polymer devices. Chem. Phys. Lett., 2002, 360, 195. (doi, pdf)
  4. C. Gadermaier, G. Cerullo, M. Zavelani-Rossi, G. Lanzani, E. Zojer, A. Pogantsch, D. Beljonne, Z. Shuai, J. L. Bredas, U. Scherf., G. Leising, Ultrafast photoexcitation dynamics in a Ladder-type oligophenyl. Phys. Rev. B, 2002, 66, 125203. (doi, pdf)
  5. Zhigang Shuai, Daoben Zhu, Interaction of Physics and Chemistry – Physical aspects of organic molecular solids and polymers. Physics (in Chinese), 2002, 31, 349. (doi, pdf)
  6. D. Beljonne, Wim Wenseleers, E. Zojer, Z. Shuai, H. Vogel, S. J.K. Pond, J.W. Perry, S. R. Marder, J.L. Bredas, Role of dimensionality on the two-photon absorption response of conjugated molecules: the case of octupolar compounds. Adv. Funct. Mater., 2002, 12, 631. (doi, pdf)

2001 and before




Year 2001

  1. D. Beljonne, Z. Shuai, G. Pourtois, J. L. Brédas, Spin-orbit coupling and intersystem crossing in conjugated polymers: a configuration interaction description. J. Phys. Chem. A, 2001, 105, 3899
  2. J L Bredas, D Beljonne , J Cornil, J P Calbert, Z Shuai, R J Silbey, Electronic Structure of pi-conjugated oligomers and polymers: a quantum chemical approach to transport properties. Synth. Met., 2001, 125, 107-116.
  3. D. Beljonne, Z. Shuai, J. Cornil, J. P. Calbert, J. L. Brédas, On the luminescence efficiency of polymer light-emitting diodes: a quantum-chemical investigation. J. Photochem. Photobio., 2001, 144, 57-62.
  4. Z. B. Li, Z. Shuai, Q. Wang, H. J. Luo, L. Schülke, Critical exponents of the two-layer Ising model. J. of Phys. A: mathematical and general physics, 2001, 34, 6069-6079.
  5. Z. Shuai, A. Ye, D. Beljonne, R. J. Silbey, J.L. Brédas, Singlet and triplet exciton formation rates in conjugated polymer LEDs. Synthetic Metals, 2001, 121, 1637-1638. (doi, pdf)

Year 2000

  1. Z. Shuai, D. Beljonne, R. J. Silbey, J. L. Brédas, Singlet and triplet exciton formation rates in conjugated polymer light-emitting diodes. Phys. Rev. Lett., 2000, 84, 131-134.
  2. E. Zojer, M. Knupfer, Z. Shuai, J. L. Brédas, J. Fink, G. Leising, The quasi-band-structure description of conjugated oligomers. J. Phys: Condens. Matter, 2000, 12, 1753-1768.
  3. J. Cornil, D. Beljonne, D. A. dos Santos, J. P. Calbert, Z. Shuai, and J. L. Brédas, A theoretical insight into the solid-state optical properties of luminescent materials: the supermolecular approach. Compte Rendu Acad. Sci. (Paris), 2000, 1, 403-408.
  4. E. Zojer, M. Knupfer, Z. Shuai, J. Fink, J. L. Brédas, H.-H. Hörhold, J. Grimme, U. Scherf, T. benincori, G. Leising, Momentum-dependent excitation processes in crystalline and amorphous films of conjugated oligomers. Phys. Rev. B, 2000, 61, 16561-16569.
  5. Z. Shuai, J. L. Brédas, Coupled-Cluster approach for studying the electronic and nonlinear optical properties of conjugated molecules. Phys. Rev. B, 2000, 62, 15452 -15460.
  6. S. Ramasesha, S. K. Pati, Z. Shuai, J. L. Brédas, The Density Matrix Renormalization Group method: application to low-lying electronic states in conjugated polymers. Adv. Quantum Chem., 2000, 38, 121-215.

Year 1999

  1. J. L. Brédas, J. Cornil, D. Beljonne, D. A. dos Santos, Z. Shuai, Excited-state electronic structure of conjugated oligomers and polymers: a quantum chemical approach to optical phenomena. Acc. Chem. Res., 1999, 32, 267-276.
  2. E. Zojer, Z. Shuai, G. Leising, J. L. Brédas, From molecular states to band structure-theoretical investigation of momentum dependent excitation processes in conjugated organic materials. J. Chem. Phys., 1999, 111, 1668-1675.
  3. S. K. Pati, S. Ramasesha, Z. Shuai, J. L. Brédas, Dynamic nonlinear optical coefficients from the symmetrized DMRG method. Phys. Rev. B, 1999, 59, 14827-14830.
  4. Sarah A. Locknar, Linda A. Peteanu, Zhigang Shuai, Calculation of ground and excited state polarizabilities of unsubstituted and donor-acceptor polyenes: a comparison of the finite-field and sum-over-states methods. J. Phys. Chem., 1999, 103, 2197-2201.
  5. W. Z. Wang, Z. Shuai, A. Saxena, A. R. Bishop, J. L. Brédas, Effect of nonadiabaticity and disorder on nonlinear optical susceptibilities. Phys. Rev. B, 1999, 59, 1697-1700.
  6. A. Saxena, J. D. Kress, R. L. Martin, W. Z. Wang, A. R. Bishop, Z. Shuai, Dynamics and role of nonadiabatic effects on nonlinear optical response of conjugated polymers. Synth. Met., 1999, 101,  257-258.
  7. P. Brocorens, E. Zojer, J. Cornil, Z. Shuai, G. Leising, K. Müllen, J. L. Brédas, Theoretical characterization of phenylene-based oligomers, polymers, and dendrimers. Synth. Met., 1999, 100, 141-162.
  8. D. Beljonne, Z. Shuai, J. Cornil, D. A. dos Santos, J. L. Brédas, On the nature of electronic excitations in poly(paraphenylene vinylene): A quantum-chemical investigaton. J. Chem. Phys., 1999, 111, 2829-2841.
  9. D. Beljonne, B.M.W. Langeveld-Voss, Z. Shuai, R.A.J. Jenssen, S.C.J. Meskers, E.W. Meijer, J. L. Brédas, Exciton coupling in oligothiophenes: a combined experimental/theoretical study. Synth. Met., 1999, 102, 912-913.

Year 1998

  1. A. Kohler, D. A. dos Santos, D. Beljonne, Z. Shuai, J. L. Brédas, R. H. Friend, S.C. Moratti, A. B. Holmes, A. Kraus, K. Mullen, Charge separation in Localized and delocalized electronic states in polymeric semiconductors. Nature (London), 1998, 392, 903-907.
  2. D. Beljonne, Z. Shuai, J. L. Brédas, M. Kauranen, T. Verbiest, and A. Persoons, Electro-optic response of chiral helicenes in isotropic media. J. Chem. Phys., 1998, 108, 1301-1304.
  3. R. W. Munn, Z. Shuai, J. L. Brédas, First-principle calculation of bulk susceptibility for second harmonic generation in crystalline C60. J. Chem. Phys., 1998, 108, 5975-5980.
  4. Z. Shuai, J. L. Brédas, A. Sexena, A. R. Bishop, Linear and nonlinear optical response of polyenes: a density matrix renormalization group study. J. Chem. Phys., 1998, 109, 2549-2555.
  5. Z. Shuai, J. L. Brédas, S. K. Pati, S. Ramasesha, Exciton binding energy in the strong correlation limit of conjugated chains. Phys. Rev. B, 1998, 58, 15329-15332.
  6. B. M. W. Langeveld-Voss, D. Beljonne, Z. Shuai, R. A. J. Janssen, E. W. Meijer, J. L. Brédas, Investigation of exciton coupling in oligothiophenes by circular dichroism spectroscopy. Adv. Mater., 1998, 10, 1343-1348.
  7. D. Yaron, E. E. Moore, Z. Shuai, J. L. Brédas, Comparison of density matrix renormalization group calculations with electron-hole models of exciton binding in conjugated polymers. J. Chem. Phys., 1998, 108, 7451-7458.
  8. Z. Shuai, E. Zojer, G. Leising, J. L. Brédas, Momentum dependent excitation processes in organic materials. Synth. Met., 1998, 101, 337-338.

Year 1997

  1. A. Saxena, Z. Shuai, J. L. Brédas, A. R. Bishop, Nonlinear optical response of MX chains in a one-band extended Peierls-Hubbard model. Synth. Met., 1997, 86, 2232-2233.
  2. D. Beljonne, J. Cornil, Z. Shuai, J. L. Brédas, F. Rohlfing, D. D. C. Bradley, V. Ricci, W. E. Torruellas, G. I. Stegeman, Towards a general model for the description of the third-order optical nonlinearities in conjugated systems: Application to the b-carotene molecule. Phys. Rev. B, 1997, 55, 1505-1516.
  3. Z. Shuai, J. L. Brédas, W. P. Su, S. K. Pati, S. Ramasesha, Binding energy of 1Bu singlet excitons in the one-dimensional extended Peierls-Hubbard model. Phys. Rev. B, 1997, 55, 15368-15371.
  4. Shuai, S. K. Pati, J. L. Brédas, S. Ramasesha, DMRG studies of the 1B exciton binding energy and 1B/2A crossover in an extended Hubbard-Peierls model. Synth. Met., 1997, 85, 1011-1014.
  5. S. Ramasesha, S. K. Pati, H. R. Krishnamurthy, Z. Shuai, J. L. Brédas, Low-lying electronic excitations and nonlinear optic properties of polymers via symmetrized density matrix renormalization group method. Synth. Met., 1997, 85, 1019-1022.
  6. A. Kohler, D. A. dos Santos, D. Beljonne, Z. Shuai, J. L. Brédas, R. H. Friend, S. C. Moratti, A. B. Holmes, UV photocurrent spectroscopy in poly(p-phenylene vinylene) and derivatives. Synth. Met., 1997, 84, 675-676.
  7. Z. Shuai, J.L. Brédas, S. K. Pati, S. Ramasesha, Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated chains. Phys. Rev. B, 1997, 56, 9298 - 9301.
  8. J. L. Brédas, D. Beljonne, J. Cornil, D. A. dos Santos, Z. Shuai, Electroluminescence in semiconducting conjugated polymers and oligomers: a quantum chemical approach. Philosophical Transaction of the Royal Society, London A, 1997, 355, 735-746.
  9. Z. Shuai, J. L. Brédas, S. K. Pati, S. Ramasesha, Proceedings of SPIE, Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated polymers. 1997, 3145, 293-302. (pdf)
  10. D. Beljonne, Z. Shuai, L. Serrano-Andres, J. L. Brédas, The dominant one- and two- photon excited states in the nonlinear optical response of octatetraene: ab initio versus semiempirical theoretical description. Chem. Phys. Lett.,1997, 279, 14-18.

Year 1996

  1. Z. Shuai, D. Beljonne, J. L. Brédas, A. Saxena, A. R. Bishop, Electroabsorption in polyparaphenylene vinylene and PtI: exciton vs. band description. Solid State Commun., 1996, 97, 1063-1067.
  2. Z. Shuai, S. Ramasesha, J. L. Brédas, Nonlinear optical properties of nitro-aniline and methyl-aniline systems - an exact correction vector INDO/SDCI study. Chem. Phys. Lett., 1996, 250, 14-18.
  3. S. Ramasesha, S. K. Pati, H. R. Krishnamurthy, Z. Shuai, J. L. Brédas, Symmetrized density matrix renormalization group method for excited states of Hubbard model. Phys. Rev. B, 1996, 54, 7598-7601.
  4. J. Cornil, D. Beljonne, D. A. dos Santos, Z. Shuai, J. L. Brédas Towards a better understanding of polymer-based light-emitting diode: a theoretical insight into the basic phenomena. Synth. Met., 1996, 78, 209 -217.

Year 1995

  1. Z. Shuai, J. L. Brédas, A. Saxena, J. T. Gammel, A. R. Bishop, Two-band model descriptions of electroabsorption and third-harmonic generation in 1-d MX linear chain. Synth. Met., 1995, 71, 1659-1662.
  2. A. Saxena, Z. Shuai, J. T. Gammel, I. Batistic, M. Alouani, J. L. Brédas, A. R. Bishop, Simulation of nonlinear optical and ESR response in system of CDW MX chain. Synth. Met., 1995, 71, 1685-1686.
  3. D. Beljonne, Z. Shuai, R. H. Friend, J. L. Brédas, Theoretical investigation of singlet and triplet excited states in polyparaphenylene vinylene. J. Chem. Phys., 1995, 102, 2042-2049.
  4. J. Cornil, D. Beljonne, Z. Shuai, T. Hagler, I. Campbell, D. D. C. Bradley, J. L. Brédas, C. W. Spangler, and K. Mullen, Vibronic structure in the optical absorption spectra of phenylene vinylene oligomers: a joint experimental and theoretical study. Chem. Phys. Lett., 1995, 247, 425-432.
  5. S. Ramasesha, Z. Shuai, J. L. Brédas, Correction Vector method for exact dynamic NLO coefficients in restricted configuration space. Chem. Phys. Lett., 1995, 245, 224-229.
  6. Z. Shuai, J. L. Brédas, Polaron pair binding due to interchain coupling in conjugated polymers. Phys. Rev. B, 1995, 52, 13731-13733.

Year 1994

  1. Z. Shuai, J. L. Brédas, W. P. Su, Nature of photoexcitations in poly(paraphenylene vinylene) and its oligomers. Chem. Phys. Lett., 1994, 228, 301 -306.
  2. Zhigang Shuai, Jean-Luc Brédas, Magnetic dipole and electric quadrupole contributions to the Second-Harmonic Generations in C60 -- A Valence Effective Hamiltonian study. Adv. Mater., 1994, 6, 486-488.
  3. D. Beljonne, Z. Shuai, J. L. Brédas, Theoretical evolution of the third-order molecular polarizabilities as a function of chain length in thiophene and pyrrole oligomers. Int. J. Quantum Chem., 1994, 52, 39-48.
  4. Z. Shuai, J. L. Brédas, W. P. Su, Photoexcitations in Polyparaphenylene vinylene., Mol. Cryst. Liq. Cryst., 1994, 256, 525-530.
  5. Z. Shuai, J. L. Brédas, Theoretical investigation of the magnetic dipole and electric quadrupole contributions to the second-harmonic generation in C60 and C70. Mol. Cryst. Liq. Cryst., 1994, 256, 801-806.

Year 1993

  1. Z. Shuai, J. L. Brédas, X. Sun, Influence of electron-electron interaction on the vibrational frequency in one-dimensional dimerized conjugated systems. Phys. Rev. B, 1993, 47, 13260-13265.
  2. Z. Shuai, J. L. Brédas, Electronic structure and nonlinear optical properties of fullerenes. Synth. Metals, 1993, 56, 2973-2978.
  3. Z. Shuai, J. L. Brédas, Lattice relaxation in linear polyenes", Syth. Metals, 57, (1993), 4479-4484. 4. J L Bredas, C Adant, D Beljonne, F Meyers, Z Shuai, Influence of molecular architecture and chain length on the nonlinear optical response of conjugated oligomers and polymers. Synth. Met., 1993, 57, 3933-3940.
  4. David Beljonne, Zhigang Shuai, Jean-Luc Brédas, Theoretical study of thiophene oligomers: Electronic excitations, relaxation energies, and nonlinear optical properties. The Journal of Chemical Physics, 1993, 98, 8819-8828.

Year 1992

  1. Zhigang Shuai, D. Beljonne, J. L. Brédas, Nonlinear optical processes in conjugated polymers: Configuration Interaction description of linear polyenes and VEH/SOS evaluation of polyarylene vinylenes. Synth. Met., 1992, 51, 123-133.
  2. Zhigang Shuai, J. L. Brédas, Static and dynamic third-order susceptibilities in conjugated polymers: Hückel theory and VEH approach. Synth. Met., 1993, 49-50, 37-48.
  3. Zhigang Shuai, D. Beljonne, J. L. Brédas, Nonlinear optical processes in polyenes: CI description of two-photon resonance and third harmonic generation. J. Chem. Phys., 1992, 97, 1132-1137.
  4. Zhigang Shuai, J. L. Brédas, Static and dynamic optical nonlinearities in conjugated polymers: Third-Harmonic Generation and DC Kerr effect in polyacetylene, polyparaphenylene vinylene, and polythienylene vinylene. Phys. Rev. B, 1992, 46, 4395-4404.
  5. Z. Shuai, J. L. Brédas, Relaxation of first excited Bu state in linear polyenes: from butadiene to polyacetylene. J. Chem. Phys., 1992, 97, 5970-5976.
  6. Z. Shuai, J. L. Brédas, Electronic structure and nonlinear optical property of buckminsterfullerenes C60 and C70: a valence effective Hamiltonian study. Phys. Rev. B, 1992, 46, 16135-16141.
  7. D. Beljonne, Z. Shuai, J. L. Brédas, Theoretical study of thiophene oligomers: electronic excitations, relaxation energies, and nonlinear optical properties. J. Chem. Phys., 1992, 98, 8819-8828.

Year 1991

  1. Z. Shuai, J. L. Brédas, Static and dynamic third-harmonic generation in long polyacetylene and poly-para-phenylene vinylene chains. Phys. Rev. B, 1991, 44, 5962-5965.
  2. X. Sun, Z. Shuai, K Nasu, D L Lin, T F George, Electron correlation and optical excitation in 1D Peierls system. Phys. Rev. B, 1991, 44, 11042-11047.
  3. X. Sun, Z. Shuai, R. Fu, Optical gap and electron correlation in conjugated polymers. Synth. Met., 1991, 43, 3553.
  4. Z. Shuai, J. L. Brédas, Electronic structure of conducting polymers with nonconjugated backbones, 1,4-polybutadiene and 1,4-polyisoprene. Macromolecules, 1991, 24, 3723-3274.
  5. Z. Shuai, D. Beljonne, J. L. Brédas, SSH-Hamiltonian description of electronic structure and vibrational properties of poly-paraphenylene vinylene, Solid State Commun., 1991, 78, 477- 480.
  6. J. L. Brédas, D. Beljonne, Z. Shuai, J. M. Toussaint, Theoretical investigation of the effect of doping on the electronic properties of poly-para-phenylene vinylene. Synth. Met., 1991, 43, 3743-3746.

Year 1990

  1. X. Sun, Z. Shuai, R. Fu, K. Nasu, X.S. Li, D.L. Lin and T.F. George, The spectrum of third-order nonlinear susceptibility of trans-polyacetylene. J. Phys. : Condensed Matter. (Letter to the Editor), 1990, 2, 9713.
  2. Z. Shuai, X. Sun and R. Fu, Nonlinear optical effects in conducting polymers. Acta Physica Sinica, 1990, 39, 375. (in chinese).
  3. R. Fu, Z. Shuai and X. Sun, Effect of electron interaction on the bandwidth of conducting polymers. Acta Physica Sinica, 1990, 39, 607. (in chinese).

Year 1989

  1. X. Sun, J. Li, Z. Shuai and C. Wu, Electron correlation and Peierls instability of one-dimensional system. Proceedings of the NATO ARW on "Interacting Electrons in Reduced Dimensions", 1989.
  2. Z. Shuai, X. Sun and R. Fu, Correlated-Basis-Function theory for excited states. Acta Physica Sinica, 1989, 38, 1648. (in chinese).

Year 1988

  1. R. Fu, Z. Shuai, J. Liu, X. Sun, and J.C. Hicks, Bound states trapped by the soliton in Su-Schrieffer-Heeger model. Phys. Rev. B, 1988, 38, 6298.
  2. X. Sun, R. Fu, Z. Shuai, C. Wu and J. Li, Electron interaction in conducting polymers and its effect on dimerization. Synth. Metals, 1988, 27, A1.

Year 1987

  1. Zhigang Shuai, Zongyun Chen and Nianning Huang, On the exact proof of the method of Inverse Scattering for Solving the equation of a ferromagnetic chain and its verification. Acta Physica Sinica, 1987, 36, 377. (in chinese).
  2. Zhigang Shuai and Nianning Huang, One-soliton solution in ferromagnetic chain with an easy-plane anisotropy. J. of Jinan University (Graduate Edition), 1987, 5, 31. (in chinese).
  3. Zhigang Shuai, Changqin Wu and Xin Sun, Structural instability of high Tc superconductor LaBaCuO. Chinese Journal of Low Temperature Physics, 1987, 10, 254. (in chinese).

Book Publications



  1. Zhigang Shuai, Linjun Wang, Chenchen Song, "Theory of Charge Transport in Carbon Electronic Materials" (SpringerBriefs in Molecular Science), Springer, 2012. (link)
  2. Haibo Ma, Ulrich Schollwöck, and Zhigang Shuai, "Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry", Elsevier, 2022. (link)



  1. 《纳米结构与性能的理论计算与模拟》,帅志刚、夏钶等著,科学出版社,北京,2013
  2. 《理论化学原理与应用》,帅志刚、邵久书等编著,科学出版社,北京,2008.
  3. 《分子科学前沿》(白春礼主编),第10章"理论化学",帅志刚、邵久书,科学出版社,北京,2007
  4. 《功能材料化学进展》(朱道本主编),第8章"有机功能材料理论研究进展",帅志刚,化学工业出版社,北京,2005