1 |
Tuning Thermal Transport in Chain-Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study
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期刊论文 |
Shi, Wen,Shuai, Zhigang,Wang, Dong |
2 |
Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study
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期刊论文 |
Xie, Yujun,Zhang, Tian,Li, Zhen,Peng, Qian,Yi, Yuanping,Shuai, Zhigang |
3 |
Charge-Transfer Complex Crystal Based on Extended--Conjugated Acceptor and Sulfur-Bridged Annulene: Charge-Transfer Interaction and Remarkable High Ambipolar Transport Characteristics
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期刊论文 |
Qin, Yunke,Zhang, Jing,Zheng, Xiaoyan,Geng, Hua,Zhao, Guangyao,Xu, Wei,Hu, Wenping,Shuai, Zhigang,Zhu, Daoben |
4 |
Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers
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期刊论文 |
Gao, Xing,Geng, Hua,Peng, Qian,Ren, Jiajun,Yi, Yuanping,Wang, Dong,Shuai, Zhigang |
5 |
Single-bundle nanofiber based OFETs fabricated from a cyclic conjugated organogelator with high field-effect mobility and high photoresponsivity
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期刊论文 |
Guan, Ying-Shi,Qin, Yunke,Sun, Yuanhui,Wang, Chao,Xu, Wei,Zhu, Daoben |
6 |
Correlation Function Formalism for Triplet Excited State Decay: Combined Spin-Orbit and Nonadiabatic Couplings
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期刊论文 |
Peng, Qian,Niu, Yingli,Shi, Qinghua,Gao, Xing,Shuai, Zhigang |
7 |
Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers
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期刊论文 |
Jiang Yuqian,Xu Haihua,Zhao Ni,Peng Qian,Shuai Zhigang |
8 |
Tunable Electronic Properties of Two-Dimensional Transition Metal Dichalcogenide Alloys: A First-Principles Prediction
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期刊论文 |
Xi, Jinyang|Zhao, Tianqi|Wang, Dong|Shuai, Zhigang| |
9 |
White light emission from a single organic molecule with dual phosphorescence at room temperature
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期刊论文 |
He, Zikai; Zhao, Weijun; Lam, Jacky W. Y.; Peng, Qian; Ma, Huili; Liang, Guodong; Shuai, Zhigang; Tang, Ben Zhong |
10 |
Donor-acceptor co-assembled supramolecular nanofibers with high and well-balanced ambipolar charge transport properties under ambient conditions
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期刊论文 |
Ying-Shi Guan;Yunke Qin;Yuanhui Sun;Jie Chen;Wei Xu;Daoben Zhu |
11 |
Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials
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期刊论文 |
Shuai, Zhigang,Wang, Dong,Peng, Qian,Geng, Hua |
12 |
Solution-processed transparent coordination polymer electrode for photovoltaic solar cells
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期刊论文 |
Jin Zhiwen;Yan Jie;Huang Xing;Xu Wei;Yang Shiyong;Zhu Daoben;Wang Jizheng |
13 |
pi-Conjugated dithieno[3,2-b:2 ',3 '-d]pyrrole (DTP) oligomers for organic thin-film transistors
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期刊论文 |
Lin, Gaobo,Qin, Yunke,Guan, Ying-Shi,Xu, Hai,Xu, Wei,Zhu, Daoben |
14 |
Comparative study on the methodologies for calculating the excited state in DMRG
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期刊论文 |
Ma He,Ren Jiajun,Shuai Zhigang |
15 |
Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations
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期刊论文 |
Ma Huili();Shi Wen;Ren Jiajun;Li Wenqiang;Peng Qian();Shuai Zhigang() |
16 |
Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization
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期刊论文 |
Jiajun Ren;Yuanping Yi;Zhigang Shuai |
17 |
From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation
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期刊论文 |
Shuai, Zhigang,Geng, Hua,Xu, Wei,Liao, Yi,Andre, Jean-Marie |
18 |
Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule
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期刊论文 |
Peng, Qian,Fan, Di,Duan, Ruihong,Yi, Yuanping,Niu, Yingli,Wang, Dong,Shuai, Zhigang |
19 |
Doping optimization of organic-inorganic hybrid perovskite CH3NH3PbI3 for high thermoelectric efficiency
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期刊论文 |
Zhao, Tianqi,Wang, Dong,Shuai, Zhigang |
20 |
Role of the Dark 2A(g) State in Donor-Acceptor Copolymers as a Pathway for Singlet Fission: A DMRG Study
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期刊论文 |
Ren, Jiajun,Peng, Qian,Zhang, Xu,Yi, Yuanping,Shuai, Zhigang |
21 |
Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer
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期刊论文 |
Fan, Di; Yi, Yuanping; Li, Zhendong; Liu, Wenjian; Peng, Qian; Shuai, Zhigang |
22 |
Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi-pi stacking
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期刊论文 |
Ma, Zhiying|Geng, Hua|Wang, Dong|Shuai, Zhigang| |
23 |
Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study
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期刊论文 |
Zheng, Xiaoyan,Geng, Hua,Yi, Yuanping,Li, Qikai,Jiang, Yuqian,Wang, Dong,Shuai, Zhigang |
24 |
Substitution effects on the electrical tranporting properties of tetrathia[22]annulene[2,1,2,1]: experimental and theoretical investigations
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期刊论文 |
Zhang, Jing,Ma, Zhiying,Zhang, Qian,Virk, Tarunpreet Singh,Geng, Hua,Wang, Dong,Xu, Wei,Shuai, Zhigang,Singh, Kamaljit,Hu, Wenping,Zhu, Daoben |
25 |
Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles
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期刊论文 |
Xi, Jinyang,Wang, Dong,Shuai, Zhigang |
26 |
Understanding the Charge Transport and Polarities in Organic Donor-Acceptor Mixed-Stack Crystals: Molecular Insights from the Super-Exchange Couplings
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期刊论文 |
Geng, Hua,Zheng, Xiaoyan,Shuai, Zhigang,Zhu, Lingyun,Yi, Yuanping |
27 |
Search for Organic Thermoelectric Materials with High Mobility: The Case of 2,7-Dialkyl[1]benzothieno[3,2-b][1]benzothiophene Derivatives
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期刊论文 |
Shi Wen;Chen Jianming;Xi Jinyang;Wang Dong;Shuai Zhigang |
28 |
Rational Molecular Design for Achieving Persistent and Efficient Pure Organic Room-Temperature Phosphorescence
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期刊论文 |
Zhao, Weijun,He, Zikai,Lam, Jacky W. Y,Peng, Qian,Ma, Huili,Shuai, Zhigang,Bai, Gongxun,Hao, Jianhua,Tang, Benzhong |
29 |
Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory
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期刊论文 |
Qin, Yunke,Cheng, Changli,Geng, Hua,Wang, Chao,Hu, Wenping,Xu, Wei,Shuai, Zhigang,Zhu, Daoben |
30 |
Understanding the efficiency drooping of the deep blue organometallic phosphors: a computational study of radiative and non-radiative decay rates for triplets
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期刊论文 |
Peng, Qian,Shi, Qinghua,Niu, Yingli,Yi, Yuanping,Sun, Shaorui,Li, Wenqiang,Shuai, Zhigang |
31 |
Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles
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期刊论文 |
Zhao, Tianqi,Shi, Wen,Xi, Jinyang,Wang, Dong,Shuai, Zhigang |
32 |
Strain induced polymorphism and band structure modulation in low-temperature 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene single crystal
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期刊论文 |
Chen, Jianfeng,Shi, Wen,Jiang, Yuqian,Wang, Dong,Shuai, Zhigang |
33 |
Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach
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期刊论文 |
Xi, Jinyang|Wang, Dong|Yi, Yuanping|Shuai, Zhigang| |
34 |
Graphdiyne for high capacity and long-life lithium storage
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期刊论文 |
Huang, Changshui,Zhang, Shengliang,Liu, Huibiao,Li, Yongjun,Cui, Guangtei,Li, Yuliang |
35 |
Triplet-Polaron-Interaction-Induced Upconversion from Triplet to Singlet: a Possible Way to Obtain Highly Efficient OLEDs
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期刊论文 |
Obolda Ablikim;Peng Qiming;He Chuanyou;Zhang Tian;Ren Jiajun;Ma Hongwei;Shuai Zhigang;Li Feng |
36 |
Negative isotope effect for charge transport in acenes and derivatives - a theoretical conclusion
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期刊论文 |
Jiang, Yuqian,Peng, Qian,Geng, Hua,Ma, He,Shuai, Zhigang |
37 |
Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study
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期刊论文 |
Zheng, Xiaoyan; Peng, Qian; Zhu, Lizhe; Xie, Yujun; Huang, Xuhui; Shuai, Zhigang |
38 |
Few-quintuple Bi2Te3 nanofilms as potential thermoelectric materials
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期刊论文 |
Zhou, Gang,Wang, Dong |
39 |
GeAs2: A IV-V Group Two-Dimensional Semiconductor with Ultralow Thermal Conductivity and High Thermoelectric Efficiency
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期刊论文 |
Zhao, Tianqi,Sun, Yajing,Shuai, Zhigang,Wang, Dong |
40 |
Excited states structure and processes: Understanding organic light-emitting diodes at the molecular level
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期刊论文 |
Shuai, Zhigang,Peng,Qian |
41 |
Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal
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期刊论文 |
Zhang, Tian,Ma, Huili,Niu, Yingli,Li, Wenqiang,Wang, Dong,Peng, Qian,Shuai, Zhigang,Liang, WanZhen |
42 |
Tunable Band Gap Photoluminescence from Atomically Thin Transition-Metal Dichalcogenide Alloys
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期刊论文 |
Chen, Yanfeng,Xi, Jinyang,Dumcenco, Dumitru O.,Liu, Zheng,Suenaga, Kazu,Wang, Dong,Shuai, Zhigang,Huang, Ying-Sheng,Xie, Liming |
43 |
Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties
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期刊论文 |
Shi, Wen,Zhao, Tianqi,Xi, Jinyang,Wang, Dong,Shuai, Zhigang |
44 |
Thiophene-Diketopyrrolopyrrole-Based Quinoidal Small Molecules as Solution-Processable and Air-Stable Organic Semiconductors: Tuning of the Length and Branching Position of the Alkyl Side Chain toward a High-Performance n-Channel Organic Field-Effect Transistor
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期刊论文 |
Wang Chao;Qin Yunke;Sun Yuanhui;Guan Ying-Shi;Xu Wei;Zhu Daoben |
45 |
Ambipolar organic field-effect transistors based on diketopyrrolopyrrole derivatives containing different pi-conjugating spacers
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期刊论文 |
Lin, Gaobo,Qin, Yunke,Zhang, Jiajia,Guan, Ying-Shi,Xu, Hai,Xu, Wei,Zhu, Daoben |
46 |
Supramolecular association behavior of a strong C-60 receptor with conjugated pentacene and tetrathiafulvalene moieties in solution and in the solid state
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期刊论文 |
Zhou, Zhongmin,Qin, Yunke,Xu, Wei,Zhu, Daoben |
47 |
Excitonic coupling effect on the nonradiative decay rate in molecular aggregates: Formalism and application
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期刊论文 |
Wenqiang Li();Lili Zhu();Qiang Shi;Jiajun Ren;Qian Peng();Zhigang Shuai() |
48 |
Theoretical Prediction of Isotope Effects on Charge Transport in Organic Semiconductors
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期刊论文 |
Yuqian Jiang;Hua Geng;Wen Shi;Qian Peng;Xiaoyan Zheng;Zhigang Shuai |
49 |
Theoretical Modeling of the Optical and Electrical Processes in Polymeric Solar Cells
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专著 |
Shuai Zhigang;Meng Lingyi;Jiang Yuqian |
50 |
Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction
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期刊论文 |
Sun, Yajing,Wang, Dong,Shuai, Zhigang |
51 |
Organic Donor-Acceptor Complexes as Novel Organic Semiconductors
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期刊论文 |
Zhang Jing;Xu Wei;Sheng Peng;Zhao Guangyao;Zhu Daoben |
52 |
From electronic excited state theory to the property predictions of organic optoelectronic materials
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期刊论文 |
Shuai ZhiGang;Xu Wei;Peng Qian;Geng Hua |
53 |
Graphdiyne and graphyne: from theoretical predictions to practical construction
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期刊论文 |
Li, Yongjun,Xu, Liang,Liu, Huibiao,Li, Yuliang |
54 |
Superconductivity in a Copper(II)-Based Coordination Polymer with Perfect Kagome Structure
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期刊论文 |
Huang, Xing; Zhang, Shuai; Liu, Liyao; Yu, Lei; Chen, Genfu; Xu, Wei; Zhu, Daoben |
55 |
Fullerene/Sulfur-Bridged Annulene Cocrystals: Two-Dimensional Segregated Heterojunctions with Ambipolar Transport Properties and Photoresponsivity
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期刊论文 |
Zhang Jing,Tan Jiahui,Ma Zhiying,Xu Wei,Zhao Guangyao,Geng Hua,Di Chong'an,Hu Wenping,Shuai Zhigang,Singh Kamaljit,Zhu Daoben |
56 |
A two-dimensional pi-d conjugated coordination polymer with extremely high electrical conductivity and ambipolar transport behaviour
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期刊论文 |
Huang Xing;Sheng Peng;Tu Zeyi;Zhang Fengjiao;Wang Junhua;Geng Hua;Zou Ye;Di Chong-an;Yi Yuanping;Sun Yimeng;Xu Wei();Zhu Daoben() |
57 |
Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction
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期刊论文 |
Chen, Jianming,Xi, Jinyang,Wang, Dong,Shuai, Zhigang |
58 |
Aggregation induced blue-shifted emission - the molecular picture from a QM/MM study
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期刊论文 |
Wu, Qunyan,Zhang, Tian,Peng, Qian,Wang, Dong,Shuai, Zhigang |
59 |
Puckered Arsenene: A Promising Room-Temperature Thermoelectric Material from First-Principles Prediction
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期刊论文 |
Yajing Sun;Dong Wang;Zhigang Shuai |
60 |
Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex
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期刊论文 |
Shi Qinghua,Peng Qian,Sun Shaorui,Shuai Zhigang |
61 |
Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates
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期刊论文 |
Li, Wenqiang,Peng, Qian,Xie, Yujun,Zhang, Tian,Shuai, Zhiguang |
62 |
Theoretical study on the aggregation induced emission
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期刊论文 |
Wu Qunyan,Peng Qian,Zhang Tian,Shuai Zhigang |
63 |
First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal
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期刊论文 |
Lin, Lili,Li, Xin,Tian, Guangjun,Geng, Hua,Shuai, Zhigang,Luo, Yi |
64 |
Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors
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期刊论文 |
Yuqian Jiang;Xinxin Zhong;Wen Shi;Qian Peng;Hua Geng;Yi Zhao;Zhigang Shuai |
65 |
Super-exchange-induced high performance charge transport in donor-acceptor copolymers
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期刊论文 |
Changli Cheng;Hua Geng;Yuanping Yi;Zhigang Shuai |
66 |
Enhancement of the p-channel performance of sulfur-bridged annulene through a donor-acceptor co-crystal approach
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期刊论文 |
Zhang Jing;Zhao Guangyao;Qin Yunke;Tan Jiahui;Geng Hua;Xu Wei();Hu Wenping;Shuai Zhigang;Zhu Daoben |
67 |
Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings
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期刊论文 |
Nakamura, Yuma,Zhao, Tianqi,Xi, Jinyang,Shi, Wen,Wang, Dong,Shuai, Zhigang |
68 |
Theoretical Investigations on the Roles of Intramolecular Structure Distortion versus Irregular Intermolecular Packing in Optical Spectra of 6T Nanoparticles
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期刊论文 |
Li, Wenqiang,Peng, Qian,Ma, Huili,Wen, Jin,Ma, Jing,Peteanu, Linda A.,Shuai, Zhigang |
69 |
Using the isotope effect to probe an aggregation induced emission mechanism: theoretical prediction and experimental validation
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期刊论文 |
Zhang Tian();Peng Qian();Quan Changyun;Nie Han;Niu Yingli;Xie Yujun;Zhao Zujin;Tang Ben Zhong;Shuai Zhigang() |
70 |
Theoretical study of the low-lying electronic excited states for molecular aggregates
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期刊论文 |
Shuai ZhiGang; Liu WenJian; Liang WanZhen; Shi Qiang; Chen Hui |
71 |
Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study
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期刊论文 |
Tian Zhang;Yuqian Jiang;Yingli Niu;Dong Wang;Qian Peng;Zhigang Shuai |
72 |
Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology
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期刊论文 |
Shuai, Zhigang,Peng, Qian |