| 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
|
期刊论文 |
Shuai, Zhigang，Peng, Qian |
