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2023
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)
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)
2022
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)
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)
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)
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)
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)
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)
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)
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)
Xing Gao*, Jiajun Ren, Alexander Eisfeld, and Zhigang Shuai, Non-Markovian stochastic Schr?dinger equation: Matrix-product-state approach to the hierarchy of pure states. PHYSICAL REVIEW A, 2022, 105, L030202. (doi, pdf)
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)
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)
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)
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)
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)
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)
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)
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)
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. (doi, pdf)
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)
2021
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)
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)
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)
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)
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)
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)
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)
Yufei Ge, Ran Liu, and Zhigang Shuai*, Abnormal Seebeck effect in doped conducting polymers. Appl. Phys. Lett., 2021 118, 123301. (doi, pdf)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
Q. Peng, Z. Shuai, Molecular mechanism of aggregation-induced emission. Aggregate, 2021, 2, e91. (doi, pdf)
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)
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)
Yuyuan Lu*, Geng Deng and Zhigang Shuai, Future directions of chemical theory andComputation. Pure Appl. Chem. 2021; 93(12): 1423–1433. (doi, pdf)
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. (doi, pdf)
2020
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)
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)
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)
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)
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)
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)
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)
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)
Zhigang Shuai*, Thermal Vibration Correlation Function Formalism for Molecular ExcitedState Decay Rates. Chin. J. Chem., 2020, 38, 1223－1232. (doi, pdf)
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)
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)
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)
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)
Qi Ou, Qian Peng, Zhigang Shuai*, Computational screen-out strategy for electrically pumped organic laser materials. NATURE COMMUNICATIONS, 2020, 11, 4485. (doi, pdf)
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)
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)
Zhigang Shuai, United to Advance Chemical Sciences. Nachrichten aus der Chemie, 2020, 68，3. (doi, pdf)
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)
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)
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)
2019
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)
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)
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)
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)
Wen Shi, Dong Wang,* and Zhigang Shuai*, High-Performance Organic Thermoelectric Materials: Theoretical Insights and Computational Design. Adv. Electron. Mater., 2019, 1800882. (doi, pdf)
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)
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)
Chad Risko, Elsa Reichmanis, Roberto Lazzaroni, Zhigang Shuai, Carlos Toro, and Jillian M. Buriak, Festschrift in Honor of Prof. Jean-Luc Bre?das on His 65th Birthday. Chem. Mater., 2019, 31, 6307?6308. (doi, pdf)
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)
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)
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)
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)
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)
2018
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)
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)
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)
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）
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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