课题组负责人

易院平 研究员
中国科学院化学研究所

地址：北京市海淀区中关村北一街2号
邮编：100190
办公室：3#205室，电话：
实验室：3#206室，电话：
E-mail: ypyi@iccas.ac.cn








课题组介绍
本课题组致力于有机功能体系的聚集态结构与光电机制的理论研究。
发展多尺度理论和计算方法，模拟有机功能体系的自组装行为和凝聚态结构、电子结构、以及电荷和激发态过程，揭示内在的光电机制和构效关系，实现高性能有机光电材料的理性设计。

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课题组负责人

易院平 研究员
中国科学院化学研究所

地址：北京市海淀区中关村北一街2号
邮编：100190
办公室：3#205室，电话：
实验室：3#206室，电话：
E-mail: ypyi@iccas.ac.cn








课题组介绍
本课题组致力于有机功能体系的聚集态结构与光电机制的理论研究。
发展多尺度理论和计算方法，模拟有机功能体系的自组装行为和凝聚态结构、电子结构、以及电荷和激发态过程，揭示内在的光电机制和构效关系，实现高性能有机光电材料的理性设计。

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课题组组长
易院平
研究员/博士生导师，课题组组长
Tel: 010-62631259E-mail: ypyi@iccas.ac.cn
• 2012.12至今 中国科学院化学研究所，研究员/博士生导师
• 2008.03-2012.11 佐治亚理工学院，博士后，导师：Jean-Luc Brédas教授
• 2002.09-2008.01 中国科学院化学研究所，物理化学，博士，导师：帅志刚教授
• 1998.09-2002.07 中国科学技术大学，高分子材料与工程，学士
• 2000.09-2002.07 中国科学技术大学，计算机科学与技术，双学士
Researcher ID: B-7025-2014 ORCID: 0000-0002-0052-9364
Researchgate: https://www.researchgate.net/profile/Yuanping_Yi2






在职职工
彭 谦
项目研究员
Tel: E-mail: qpeng@iccas.ac.cn
• 2008年至今中国科学院化学研究所，助理研究员、副研究员、项目研究员
•2005-2008 中国科学院化学研究所，物理化学，博士，导师：帅志刚教授
• 2004-2005 中国科学院化学研究所，项目聘用
• 2001-2004 西北大学，物理化学，硕士，导师：文振翼、史启祯教授
• 1997-2001 西北大学，无机化学，学士
研究兴趣：有机发光激发态过程及材料光电性质的理论研究

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韩广超
助理研究员
Tel: E-mail: gchaohan@iccas.ac.cn
• 2017年至今 中国科学院化学研究所，助理研究员
• 2014-2017 中国科学院化学研究所，物理化学，理学博士，导师：易院平研究员
• 2013-2014 中国科学院化学研究所，项目聘用
• 2010-2013 山东师范大学，原子与分子物理，理学硕士，导师：赵珂教授
• 2006-2010 山东师范大学，物理教育学，理学学士
研究兴趣：多尺度计算模拟，有机光伏形貌与机理，分子自组装，电荷传输







在读研究生
胡太平
2016级硕博生
Tel: E-mail: taipinghu@iccas.ac.cn
2016.09至今中国科学院化学研究所，硕博连读
2012.09-2016.06重庆邮电大学，应用物理学专业，学士

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宁 录
2016级直博生
Tel: E-mail: ninglulucy@iccas.ac.cn
2016.09至今中国科学院化学研究所，直博在读
2012.09-2016.06中国矿业大学（北京），学士

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刘建川
2016级硕博生
Tel: E-mail: liujianchuan@iccas.ac.cn
2016.09至今中国科学院化学研究所，硕博连读
2012.09-2016.06 四川师范大学，电子信息工程专业，学士

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涂泽一
2017级博士生
Tel: E-mail: tuzeyi@iccas.ac.cn
2017.09至今中国科学院化学研究所，博士在读
2012.09-2015.06 吉林大学，硕士
2008.08-2012.06 华中农业大学，学士

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郑文玉
2017级硕博生
Tel: E-mail: wyzheng@iccas.ac.cn
2017.09至今 中国科学院化学研究所，硕博连读
2013.09-2017.06 烟台大学，学士

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黄秒飞
2018级硕博生

Tel: E-mail: hmiaofei@iccas.ac.cn

2018.09-至今 中国科学院化学研究所，硕博连读
2014.09-2018.06 山东大学，学士

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曾 艳
2019级博士生
Tel: E-mail: yanzeng@iccas.ac.cn
2019.09至今 中国科学院化学研究所，博士在读
2018.07-2019.08 中国科学院化学研究所，研究助理（项目聘用）
2015.09-2018.06 重庆邮电大学，材料物理专业，硕士
2011.09-2015.06 重庆三峡学院，物理学专业，学士

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Usman Ali (乌斯曼•阿里)
2019级博士生
Tel: E-mail: usmanqureshi@iccas.ac.cn
2019.09至今 中国科学院化学研究所，博士在读
2016-2018 University of Agriculture, Faisalabad, Punjab, M.Phil. in Chemistry
2014-2016 University of Agriculture, Faisalabad, Punjab, M.Sc. in Chemistry
2011-2014 University of Gujrat, Punjab,B.Sc. in Zoology, Botany, Chemistry







已毕业/离组成员
郭园，硕博生（2014.09-2019.07），毕业后齐鲁工业大学工作
马骁驿，硕士生（2015.09-2019.07），毕业后互联网自主创业
段瑞红，博士生（2015.09-2018.07），毕业后郑州大学工作
耿华，副研究员（2003-2017），调入首都师范大学工作
韩广超，博士生（2014.09-2017.07），毕业后留组工作
刘俊孜，博士后（2014.07-2017.01），出站后约翰霍普金斯大学博士后
沈星星，博士生（2013.09-2016.07），毕业后河北科技师范大学工作

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研究兴趣
（1）电子结构计算方法与分子微观电子过程和性质
分子的微观电子结构性质（分子能级和激发态结构）是理解有机功能材料的光电机制和性质的基础。由于强的电子关联和电-声子耦合效应，精确描述分子的电子结构也是理论化学领域长期以来面临的一个难题。另外，周围环境与分子之间的相互极化对分子体系的电子性质具有重要的影响。我们研究的首要目标是通过发展和运用先进的电子结构方法，精确表征有机光电分子体系的电子耦合、电-声子耦合、非绝热耦合、以及电子极化能等电子性质参数，从微观上阐明有机功能材料的光电机制和物理过程，同时为准确计算和预测材料的光电性能奠定基础。

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（2）分子间相互作用与分子自组装过程和聚集态结构
电子耦合、电-声子耦合和电子极化能等微观性质十分依赖于分子间排列，而且多层级的分子堆积也为电荷和激发态载流子的运动和演变提供空间拓扑网络，因而准确理解分子结构与光电性能之间的关系就必须获得精确的分子堆积结构。然而，除非单晶体系，目前的实验技术无法精确测量分子的排列结构。另一方面，有机体系是通过分子间弱相互作用进行组装，分子堆积结构和形貌容易受到分子结构、处理工艺、以及加工环境的影响；实际器件采用多层的结构，还存在多种界面。我们研究的另一目标是通过发展和运用可靠的分子动力学方法，准确表征分子间相互作用并考虑实际加工条件，仿真模拟分子组装过程，揭示有机光电功能材料和器件中的分子排列和界面结构。

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（3）电荷和激发态动力学与材料的光电性能及构效关系
我们研究的最终目标是通过发展和运用多尺度的理论方法，从分子的化学结构出发，基于精确表征的微观电子性质参数和分子堆积结构，可靠模拟电荷和激发态的动力学，实现理论计算直接给出材料和器件的光电性能，全面地理解和揭示光电机制以及结构-性能关系，为理性设计新材料提供指导帮助。

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发表论文
2020年发表论文
205. Triplet Acceptors with D-A Structure and Twisted Conformation for Efficient Organic Solar Cells
Qin, Linqing^#; Liu, Xinzheng^#; Zhang, Xin^#; Yu, Jianwei; Yang, Lei; Zhao, Fenggui; Huang, Miaofei; Wang, Kangwei; Wu, Xiaoxi; Li, Yuhao; Chen, Hao; Wang, Kai; Xia, Jianlong; Lu, Xinhui; Gao, Feng*; Yi, Yuanping*; Huang, Hui*
Angewandte Chemie International Edition, DOI: 10.1002/anie.
204. Reducing the Singlet-Triplet Energy Gap by End-Group π-π Stacking Toward High-Efficiency Organic Photovoltaics
Han, Guangchao; Hu, Taiping; Yi, Yuanping*
Advanced Materials, DOI: 10.1002/adma.
203. High-Performance Fluorinated Fused-Ring Electron Acceptor with 3D Stacking and Exciton/Charge Transport
Dai, Shuixing; Zhou, Jiadong; Chandrabose, Sreelakshmi; Shi, Yanjun; Han, Guangchao; Chen, Kai; Xin, Jingming; Liu, Kuan; Chen, Zhenyu; Xie, Zengqi; Ma, Wei; Yi, Yuanping; Jiang, Lang; Hodgkiss, Justin M.; Zhan, Xiaowei*
Advanced Materials, DOI: 10.1002/adma.
202. Doping mechanisms of N-DMBI-H for organic thermoelectrics: hydrogen removal vs. hydride transfer
Zeng, Yan; Zheng, Wenyu; Guo, Yuan; Han, Guangchao; Yi, Yuanping*
Journal of Materials Chemistry A, 2020, 8(17): 8323-8328 (Journal of Materials Chemistry A HOT Papers)
201. Suppressing triplet decay in quinoidal singlet fission materials: the role of molecular planarity and rigidity
Duan, Ruihong; Han, Guangchao; Zeng, Yan; Peng, Qian; Yi, Yuanping*
Physical Chemistry Chemical Physics, 2020, 22(14): 7546-7551
200. Barrier-Free Charge Separation Enabled by Electronic Polarization in High-Efficiency Non-Fullerene Organic Solar Cells
Tu, Zeyi; Han, Guangchao; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2020, 11(7): 2585-2591
199. Achieving an Efficient and Stable Morphology in Organic Solar Cells Via Fine-Tuning the Side Chains of Small-Molecule Acceptors
Chang, Meijia^#; Meng, Lingxian^#; Wang, Yunchuang; Ke, Xin; Yi, Yuan-Qiu-Qiang; Zheng, Nan; Zheng, Wenyu; Xie, Zengqi; Zhang, Mingtao; Yi, Yuanping; Zhang, Hongtao; Wan, Xiangjian; Li, Chenxi; Chen, Yongsheng*
Chemistry of Materials, 2020, 32(6): 2593-2604
198. Designing the efficient lithium diffusion and storage channels based on graphdiyne
Li, Xiaodong; Wang, Ning*; He, Jianjiang; Yang, Ze; Tu, Zeyi; Zhao, Fuhua; Wang, Kun; Yi, Yuanping; Huang, Changshui*
Carbon, 2020, 162: 579-585
197. Controllable Synthesis of Graphdiyne Nanoribbons
Zhou, Weixiang; Shen, Han; Zeng, Yan; Yi, Yuanping; Zuo, Zicheng; Li, Yongjun*; Li, Yuliang
Angewandte Chemie International Edition, 2020, 59(12): 4908-4913
196. Monolayer Two-dimensional Molecular Crystals for Ultrasensitive OFET-based Chemical Sensor
Li, Haiyang; Shi, Yanjun; Han, Guangchao; Liu, Jie; Zhang, Jing; Li, Chunlei; Liu, Jie; Yi, Yuanping; Li, Tao; Gao, Xike; Di, Chongan; Huang, Jia; Che, Yanke; Wang, Dong; Hu, Wenping; Liu, Yunqi; Jiang, Lang*
Angewandte Chemie International Edition, 2020, 59(11): 4380-4384
195. Electronic polarization in dipolar organic molecular semiconductors: The case study of 1,2,3,4-tetrafluoro-6,7-dimethylnaphthalene crystal
Ma, Xiaoyi; Yi, Yuanping*
Chinese Chemical Letters, 2020, 31(3): 797-800
194. Dicyclohepta[ijkl,uvwx]rubicene with Two Pentagons and Two Heptagons as a New Stable and Planar Non-benzenoidNanographene
Zhang, Xi-Sha^#; Huang, Yan-Ying^#; Zhang, Jing; Meng, Wei; Peng, Qian; Kong, Ruirui; Xiao, Zhenwei; Liu, Jie; Huang, Miaofei; Yi, Yuanping; Chen, Liangliang; Fan, Qingrui; Liu, Zitong; Zhang, Guanxin; Jiang, Lang; Zhang, Deqing*
Angewandte Chemie International Edition, 2020, 59(9): 3529-3533
193. Accurate Determination of the Minimum HOMO Offset for Efficient Charge Generation using Organic Semiconducting Alloys
Zhang, Jianyun^#; Liu, Wenrui^#; Zhou, Guanqing^#; Yi, Yuanping; Xu, Shengjie; Liu, Feng; Zhu, Haiming; Zhu, Xiaozhang*
Advanced Energy Materials, 2020, 10(5): **
192. Electron Hopping by Interfacing Semiconducting Graphdiyne Nanosheets and Redox Molecules for Selective Electrocatalysis
Guo, Shuyue; Yu, Ping; Li, Weiqi; Yi, Yuanping; Wu, Fei*; Mao, Lanqun*
Journal of the American Chemical Society, 2020, 142(4): 2074-2082
191. Clustering-Triggered Efficient Room Temperature Phosphorescence from Nonconventional Luminophores
Zheng, Shuyuan; Hu, Taiping; Bin, Xin; Wang, Yunzhong; Yi, Yuanping*; Zhang, Yongming; Yuan, Wang Zhang*
ChemPhysChem, 2020, 21(1): 36-42
190. Two-dimensional electronic and charge-transport properties of a monolayer organic crystal: Impacts of the collinear transfer-integral correlations
Li, Yuan*; Yi, Yuanping; Cui, Bin; Chen, Jiezhi*
Organic Electronics, 2020, 78: 105609
189. Heteroatom substitution-induced asymmetric A–D–A type non-fullerene acceptor for efficient organic solar cells
Li, Chao; Song, Jiali; Cai, Yunhao; Han, Guangchao; Zheng, Wenyu; Yi, Yuanping; Ryu, Hwa Sook; Woo, Han Young; Sun, Yanming*
Journal of Energy Chemistry, 2020, 40: 144-150

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2019年发表论文
188. Selenium-Substituted Diketopyrrolopyrrole Polymer for High-Performance p-Type Organic Thermoelectric Materials
Ding, Jiamin^#; Liu, Zitong^#; Zhao, Wenrui; Jin, Wenlong; Xiang, Lanyi; Wang, Zhijie; Zeng, Yan; Zou, Ye; Zhang, Fengjiao; Yi, Yuanping; Diao, Ying; McNeill, Christopher R.; Di, Chong-an*; Zhang, Deqing*; Zhu, Daoben
Angewandte Chemie International Edition, 2019, 58(52): 18994-18999
187. Interfacial Passivation for Perovskite Solar Cells: The Effects of Functional Group in Phenethylammonium Iodide
Zhuang, Jing; Mao, Peng*; Luan, Yigang; Yi, Xiaohui; Tu, Zeyi; Zhang, Yanyan; Yi, Yuanping; Wei, Yuanzhi; Chen, Ningli; Lin, Tao; Wang, Fuyi; Li, Cheng; Wang, Jizheng*
ACS Energy Letters, 2019, 4(12): 2913-2921
186. Conformational and Aggregation Properties of PffBT4T Polymers: Atomistic Insight into the Impact of Alkyl-Chain Branching Positions
Ning, Lu; Han, Guangchao*; Yi, Yuanping*
Journal of Materials Chemistry C, 2019, 7(45): 14198-14204
185. Angular-Fused Dithianaphthylquinone Derivative: Selective Synthesis, Thermally Activated Delayed Fluorescence Property, and Application in Organic Light-Emitting Diode
Liu, Jianjun; Li, Zhiyi; Hu, Taiping; Wei, Xiaofang; Wang, Ruifang; Hu, Xiaoxiao; Gao, Honglei; Liu, Guanhao; Yi, Yuanping*; Yamada-Takamura, Yukiko; Lee, Chun-Sing; Wang, Pengfei; Wang, Ying*
Organic Letters, 2019, 21(21): 8832-8836
184. Rational Tuning of Molecular Interaction and Energy Level Alignment Enables High-Performance Organic Photovoltaics
Wang, Rui^#; Yuan, Jun^#; Wang, Rui; Han, Guangchao; Huang, Tianyi; Huang, Wenchao; Xue, Jingjing; Wang, Hao-Cheng; Zhang, Chunfeng; Zhu, Chenhui; Cheng, Pei; Meng, Dong; Yi, Yuanping*; Wei, Kung-Hwa; Zou, Yingping*; Yang, Yang*
Advanced Materials, 2019, 31(43): **
183. Phthalimide-based "D–N–A" emitters with thermally activated delayed fluorescence and isomer-dependent room-temperature phosphorescence properties
Zhang, Liang; Li, Meng; Hu, Tai-Ping; Wang, Yin-Feng; Shen, Yi-Fan; Yi, Yuan-Ping; Lu, Hai-Yan*; Gao, Qing-Yu*; Chen, Chuan-Feng*
Chemical Communications, 2019, 55(81): 12172-12175
182. Nature of the Lowest Singlet and Triplet Excited States of Organic Thermally Activated Delayed Fluorescence Emitters: A Self-Consistent Quantum Mechanics/Embedded Charge Study
Tu, Zeyi; Han, Guangchao; Hu, Taiping; Duan, Ruihong; Yi, Yuanping*
Chemistry of Materials, 2019, 31(17), 6665-6671
181. Super-Exchange Induced Charge Transport in Organic Donor-Acceptor Cocrystals and Copolymers: A Theoretical Perspective
Geng, Hua; Zhu, Lingyun; Yi, Yuanping*; Zhu, Daoben; Shuai, Zhigang*
Chemistry of Materials, 2019, 31 (17), 6424-6434
180. Achieving Small Exciton Binding Energies in Small Molecule Acceptors for Organic Solar Cells: Effect of Molecular Packing
Zhu, Lingyun; Tu, Zeyi; Yi, Yuanping*; Wei, Zhixiang*
Journal of Physical Chemistry Letters, 2019, 10(17): 4888-4894
179. Identification of FeN4 as an Efficient Active Site for Electrochemical N2 Reduction
He, Chao^#; Wu, Ze-Yuan^#; Zhao, Lu; Ming, Mei; Zhang, Yun*; Yi, Yuanping; Hu, Jin-Song*
ACS Catalysis, 2019, 9(8): 7311-7317
178. Origin of Photocurrent and Voltage Losses in Organic Solar Cells
Han, Guangchao; Yi, Yuanping*
Advanced Theory and Simulations, 2019, 2(8): **
177. Thermal-Driven Phase Separation of Double-Cable Polymers Enables Efficient Single-Component Organic Solar Cells
Feng, Guitao; Li, Junyu; He, Yakun; Zheng, Wenyu; Wang, Jing; Li, Cheng*; Tang, Zheng; Osvet, Andres; Li, Ning; Brabec, Christoph J.; Yi, Yuanping; Yan, He; Li, Weiwei*
Joule, 2019, 3(7): 1765-1781
176. Synthesis and Supramolecular Assembly of a Terrylene Diimide Derivative Decorated With Long Branched Alkyl Chains
Guo, Zongxia*; Zhang, Xiao; Zhang, Lu; Wang, Yujiao; Feng, Weisheng; Sun, Kai; Yi, Yuanping; Li, Zhibo*
Frontiers in Chemistry, 2019, 7: 473
175. Cyclohexyl-Substituted Anthracene Derivatives for High Thermal Stability Organic Semiconductors
Dong, Yicai; Guo, Yuan; Zhang, Hantang; Shi, Yanjun; Zhang, Jing; Li, Haiyang; Liu, Jie*; Lu, Xiuqiang; Yi, Yuanping; Li, Tao*; Hu, Wenping; Jiang, Lang*
Frontiers in Chemistry, 2019, 7: 11
174. Impact of polymorphism on the optoelectronic properties of a low-bandgap semiconducting polymer
Li, Mengmeng; Balawi, Ahmed Hesham; Leenaers, Pieter J.; Ning, Lu; Heintges, Ga?l H. L.; Marszalek, Tomasz; Pisula, Wojciech; Wienk, Martijn M.; Meskers, Stefan C. J.; Yi, Yuanping; Laquai, Frédéric; Janssen, René A. J.*
Nature Communications, 2019, 10: 2867
173. Sulfur vs. tellurium: the heteroatom effects on the nonfullerene acceptors
Yang, Lei; Qin, Linqing; Xu, Yunxiao; Zhang, Huotian; Lv, Lei; Chen, Kepeng; Sui, Xinyu; Zhong, Yangguang; Guo, Yuan; Gao, Feng*; Zhao, Jianzhang; Li, Yuhao; Liu, Xinfeng*; Yi, Yuanping*; Lu, Xinhui; Peng, Aidong; Huang, Hui*
Science China Chemistry,2019, 62(7): 897-903
172. Local Excitation/Charge Transfer Hybridization Simultaneously Promotes Charge Generation and Reduces Non-Radiative Voltage Loss in Non-Fullerene Organic Solar Cells
Han, Guangchao; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2019, 10(11): 2911-2918
171. Electronic and optical properties of π-bridged perylenediimide derivatives: the role of π-bridges
Guo, Yuan; Han, Guangchao; Tu, Zeyi; Yi, Yuanping*
Journal of Materials Chemistry A, 2019, 7(20): 12532-12537
170. Substitution Conformation Balances the Oscillator Strength and Singlet–Triplet Energy Gap for Highly Efficient D–A–D Thermally Activated Delayed Fluorescence Emitters
Wei, Xiaofang; Li, Zhiyi; Hu, Taiping; Duan, Ruihong; Liu, Jianjun; Wang, Ruifang; Liu, Yanwei; Hu, Xiaoxiao; Yi, Yuanping*; Wang, Pengfei; Wang, Ying*
Advanced Optical Materials, 2019, 7(11): **
169. Solution-processed white organic light-emitting diodes with bi-component emitting layer based on symmetry blue spiro-sulfone derivative
Wang, Ruifang^#; Liu, Yanwei^#; Hu, Taiping; Wei, Xiaofang; Liu, Jianjun; Li, Zhiyi; Hu, Xiaoxiao; Yi, Yuanping*; Wang, Pengfei; Wang, Ying*
Organic Electronics, 2019, 71: 24-30
168. Intermolecular Interaction-Induced Thermally Activated Delayed Fluorescence Based on a Thiochromone Derivative
Liu, Jianjun^#; Hu, Taiping^#; Li, Zhiyi; Wei, Xiaofang; Hu, Xiaoxiao; Gao, Honglei; Liu, Guanhao; Yi, Yuanping*; Yamada-Takamura, Yukiko; Lee, Chun-Sing; Wang, Pengfei; Wang, Ying*
Journal of Physical Chemistry Letters, 2019, 10(8): 1888-1893
167. Experimental Evidence for "Hot Exciton" Thermally Activated Delayed Fluorescence Emitters
Liu, Jianjun; Li, Zhiyi; Hu, Taiping; Wei, Xiaofang; Wang, Ruifang; Hu, Xiaoxiao; Liu, Yanwei; Yi, Yuanping*; Yamada-Takamura, Yukiko; Wang, Ying*; Wang, Pengfei
Advanced Optical Materials, 2019, 7(4): **
166. Preparation and structure study of phosphorus-doped porous graphdiyne and its efficient lithium storage application
Shen, Xiangyan; Li, Xiaodong; Zhao, Fuhua*; Wang, Ning*; Xie, Chipeng; He, Jianjiang; Si, Wenyan; Yi, Yuanping; Yang, Ze; Li, Xiaofang; Lu, Fushen; Huang, Changshui*
2D Materials, 2019, 6(3): 035020
165. Organic Semiconducting Alloys with Tunable Energy Levels
Dou, Jin-hu; Yu, Zhi-Ao; Zhang, Jun; Zheng, Yu-Qing; Yao, Ze-Fan; Tu, Zeyi; Wang, Xinchang; Huang, Shiliang; Liu, Chengwen; Sun, Junliang; Yi, Yuanping; Cao, Xiaoyu; Gao, Yiqin; Wang, Jie-Yu; Pei, Jian*
Journal of the American Chemical Society, 2019, 141(16): 6561-6568
164. Air-Stable n-Type Thermoelectric Materials Enabled by Organic Diradicaloids
Yuan, Dafei; Guo, Yuan; Zeng, Yan; Fan, Qingrui; Wang, Jianjun; Yi, Yuanping; Zhu, Xiaozhang*
Angewandte Chemie International Edition, 2019, 58(15): 4958-4962
163. High-Performance Ambipolar Polymers Based on Electron-Withdrawing Group Substituted Bay-Annulated Indigo
Yang, Jie; Jiang, Yaqian; Tu, Zeyi; Zhao, Zhiyuan; Chen, Jinyang; Yi, Zhengran; Li, Yifan; Wang, Shuai*; Yi, Yuanping*; Guo, Yunlong*; Liu, Yunqi*
Advanced Functional Materials, 2019, 29(7): **
162. Improving the Electron Mobility of ITIC by End-Group Modulation: The Role of Fluorination and π-extension
Han, Guangchao; Guo, Yuan; Ning, Lu; Yi, Yuanping*
Solar RRL,2019, 3(1): **
161. Direct Synthesis of Crystalline Graphdiyne Analogue Based on Supramolecular Interactions
Zhou, Weixiang; Shen, Han; Wu, Chenyu; Tu, Zeyi; He, Feng; Gu, Yanan; Xue, Yurui; Zhao, Yingjie; Yi, Yuanping; Li, Yongjun*; Li, Yuliang
Journal of the American Chemical Society, 2019, 141(1): 48-52
160. High-Yield and Damage-free Exfoliation of Layered Graphdiyne in Aqueous Phase
Yan, Hailong; Yu, Ping*; Han, Guangchao; Zhang, Qinghua; Gu, Lin; Yi, Yuanping*; Liu, Huibiao; Li, Yuliang*; Mao, Lanqun*
Angewandte Chemie International Edition, 2019, 58(3): 746-750
159. Isomery‐Dependent Miscibility Enables High‐Performance All‐Small‐Molecule Solar Cells
Wu, Hao; Fan, Haijun*; Xu, Shengjie; Ye, Long; Guo, Yuan; Yi, Yuanping; Ade, Harald; Zhu, Xiaozhang*
Small, 2019, 15(1): **
158. Electronic, optical, and charge transport properties of A-π-A electron acceptors for organic solar cells: Impact of anti-aromatic π structures
Zeng, Yan; Duan, Ruihong; Guo, Yuan; Han, Guangchao; Li, Qingxu*; Yi, Yuanping*
Chinese Chemical Letters,2019, 30(1): 211-216
157. Impact of alkyl chain branching positions on molecular packing and electron transport of dimeric perylenediimide derivatives
Guo, Yuan; Han, Guangchao; Yi, Yuanping*
Journal of Energy Chemistry, 2019, 35: 138-143

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2018年发表论文
156. Origin of High Efficiencies for Thermally Activated Delayed Fluorescence OLEDs: Atomistic Insight into Molecular Orientation and Torsional Disorder
Hu, Taiping; Han, Guangchao; Tu, Zeyi; Duan, Ruihong; Yi, Yuanping*
Journal of Physical Chemistry C, 2018, 122(48): 27191-27197
155. Highly Conducting Neutral Coordination Polymer with Infinite Two-Dimensional Silver–Sulfur Networks
Huang, Xing; Li, Haisheng; Tu, Zeyi; Liu, Liyao; Wu, Xiaoyu; Chen, Jie; Liang, Yingying; Zou, Ye; Yi, Yuanping; Sun, Junliang*; Xu, Wei*; Zhu, Daoben*
Journal of the American Chemical Society, 2018, 140(45): 15153-15156
154. Atomistic Insight into Donor/Acceptor Interfaces in High-efficiency Nonfullerene Organic Solar Cells
Han, Guangchao; Guo, Yuan; Ma, Xiaoyi; Yi, Yuanping*
Solar RRL, 2018, 2(11): **
153. Rationalizing Small-Molecule Donor Design Toward High-Performance Organic Solar Cells: Perspective from Molecular Architectures
Han, Guangchao; Yi, Yuanping*
Advanced Theory and Simulations, 2018, 1(11): **
152. Fluoride graphdiyne as free-standing electrode displaying ultra-stable and extraordinary high Li storage performance
He, Jianjiang; Wang, Ning; Yang, Ze; Shen, Xiangyan; Wang, Kun; Huang, Changshui*; Yi, Yuanping; Tu, Zeyi; Li, Yuliang*
Energy & Environmental Science, 2018, 11(10): 2893-2903
151. From Molecular Packing Structures to Electronic Processes: Theoretical Simulations for Organic Solar Cells
Han, Guangchao; Yi, Yuanping*; Shuai, Zhigang*
Advanced Energy Materials,2018, 8(28): **
150. Exciton Binding Energies of Non-Fullerene Small Molecule Acceptors: Implication for Exciton Dissociation Driving Forces in Organic Solar Cells
Zhu, Lingyun*; Yi, Yuanping*; Wei, Zhixiang
Journal of Physical Chemistry C, 2018, 122(39): 22309-22316
149. Suppressing Charge Recombination in Small-Molecule Ternary Organic Solar Cells by Modulating Donor–Acceptor Interfacial Arrangements
Wang, Zhen^#; Han, Guangchao^#; Zhu, Lingyun*; Guo, Yuan; Yi, Yuanping*; Shuai, Zhigang; Wei, Zhixiang
Physical Chemistry Chemical Physics, 2018, 20(38): 24570-24576(PCCP HOT Articles)
148. Effect of Functional Group Position Change of Pyridinesulfonic Acid as Interface-Modified Layer on Perovskite Solar Cell
Han, Fei; Tu, Zeyi; Wan, Zhongquan; Luo, Junsheng; Xia, Jianxing; Hao, Guimin; Yi, Yuanping; Wang, Ruilin; Jia, Chunyang*
Applied Surface Science, 2018, 462: 517-525
147. Spectroscopic Study of Charge Transport at Organic Solid-water Interface
Zhang, Yu; Han, Guangchao; Qin, Minchao; Shen, Yujie; Lu, Xinhui; Yi, Yuanping; Zhao, Ni*
Chemistry of Materials, 2018, 30(15): 5422-5428
146.Copolymers of Bis-Diketopyrrolopyrrole and Benzothiadiazole Derivatives for High-Performance Ambipolar Field-Effect Transistors on Flexible Substrates
Chen, Jinyang^#; Jiang, Yingying^#; Yang, Jie^#; Sun, Yunlong; Shi, Longxian; Ran, Yang; Zhang, Qingsong; Yi, Yuanping; Wang, Shuai; Guo, Yunlong*; Liu, Yunqi*
ACS Applied Materials & Interfaces,2018, 10(31): 25858-25865
145. Bottom-up growth of n-type monolayer molecular crystals on polymeric substrate for optoelectronic device applications
Shi, Yanjun; Jiang, Lang*; Liu, Jie; Tu, Zeyi; Hu, Yuanyuan; Wu, Qinghe; Yi, Yuanping; Gann, Eliot; McNeill, Christopher R.; Li, Hongxiang; Hu, Wenping*; Zhu, Daoben; Sirringhaus, Henning*
Nature Communications, 2018, 9: 2933
144. Boosting the electron mobilities of dimeric perylenediimides by simultaneously enhancing intermolecular and intramolecular electronic interactions
Guo, Yuan; Han, Guangchao; Duan, Ruihong; Geng, Hua; Yi, Yuanping*
Journal of Materials Chemistry A, 2018, 6(29): 14224-14230(Journal of Materials Chemistry A HOT Papers)
143. Effect of Donor Length on the Electronic Structures and Charge Transport Polarity for DTDPP-based D-A Copolymers: a Computational Study Based on Super-Exchange Model
He, feifei; Cheng, Changli; Geng, Hua*; Yi, Yuanping; Shuai, Zhigang*
Journal of Materials Chemistry A, 2018, 6(25): 11985-11993
142. Optimized Fibril Network Morphology by Precise Side‐Chain Engineering to Achieve High‐Performance Bulk‐Heterojunction Organic Solar Cells
Liu, Tao; Huo, Lijun; Chandrabose, Sreelakshmi; Chen, Kai; Han, Guangchao; Qi, Feng; Meng, Xiangyi; Xie, Dongjun; Ma, Wei; Yi, Yuanping; Hodgkiss, Justin M.; Liu, Feng; Wang, Jing; Yang, Chuluo; Sun, Yanming*
Advanced Materials, 2018, 30(26): **
141. A nonfullerene acceptor utilizing a novel asymmetric multifused-ring core unit for highly efficient organic solar cells
Li, Chao; Xie, Yuanpeng; Fan, Bingbing; Han, Guangchao; Yi, Yuanping*; Sun, Yanming*
Journal of Materials Chemistry C, 2018, 6(18): 4873-4877
140. Charge Mobility Enhancement for Conjugated DPP-selenophene Polymer by Simply Replacing One Bulky Branching Alkyl Chain with Linear One at Each DPP Unit
Wang, Zhijie; Liu, Zitong*; Ning, Lu; Xiao, Mingfei; Yi, Yuanping; Cai, Zhengxu; Sadhanala, Aditya; Zhang, Guanxin; Chen, Wei; Sirringhaus, Henning; Zhang, Deqing*
Chemistry of Materials, 2018, 30(9): 3090-3100
139. Regulation of Excitation Transitions by Molecular Design Endowing Full-Color-Tunable Emissions with Unexpected High Quantum Yields for Bioimaging Application
Liu, Feng; Li, Shengliang; Duan, Ruihong; Qiu, Shuhai; Yi, Yuanping*; Wang, Shu*; Zhu, Xiaozhang*
Science China Chemistry,2018, 61(4): 418-426
138. Anchoring zero valence single atoms of nickel and iron on graphdiyne for hydrogen evolution
Xue, Yurui; Huang, Bolong; Yi, Yuanping; Guo, Yuan; Zuo, Zicheng; Li, Yongjun; Jia, Zhiyu; Liu, Huibiao; Li, Yuliang*
Nature Communications, 2018, 9: 1460
137. MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials
Niu, Yingli^#; Li, Wenqiang^#; Peng, Qian*; Geng, Hua; Yi, Yuanping; Wang, Linjun; Nan, Guangjun; Wang, Dong; Shuai, Zhigang*
Molecular Physics, 2018, 116(7-8): 1078-1090
136. Synthesis, Electronic Structure of Boron-Graphdiyne with sp Carbon Skeleton and Its Application in Sodium Storage
Wang, Ning^#; Li, Xiaodong^#; Tu, Zeyi^#; Zhao, Fuhua; He, Jianjiang; Guan, Zhaoyong; Huang, Changshui*; Yi, Yuanping; Li, Yuliang*
Angewandte Chemie International Edition, 2018, 57(15): 3968-3973
135.Highly efficient white light-emitting diodes with a bi-component emitting layer based on blue and yellow thermally activated delayed fluorescence emitters
Chen, Yongzhen; Li, Shengyong; Hu, Taiping; Wei, Xiaofang; Li, Zhiyi; Liu, Yanwei; Liu, Jianjun; Wang, Ruifang; Yi, Yuanping; Zhao, Cuihua*; Wang, Ying*; Wang, Pengfei
Journal of Materials Chemistry C, 2018, 6(12): 2951-2956
134. Highly efficient blue organic light-emitting diodes from pyrimidine-based thermally activated delayed fluorescence emitters
Li, Bowen^#; Li, Zhiyi^#; Hu, Taiping; Zhang, Yong*; Wang, Ying*; Yi, Yuanping; Guo, Fengyun; Zhao, Liancheng
Journal of Materials Chemistry C, 2018, 6(9): 2351-2359
133.Decay of the Lowest Triplet State in Singlet Fission Molecular Materials: A Case Study on Quinoidal Bithiophenes
Duan, Ruihong; Peng, Qian; Shen, Xingxing; Han, Guangchao; Guo, Yuan; Zeng, Yan; Yi, Yuanping*
Journal of Physical Chemistry C, 2018, 122(7): 3748-3755
132. Tunable Electron Donating and Accepting Properties Achieved by Modulating the Steric Hindrance of Side Chains in A-D-A Small-molecule Photovoltaic Materials
Liu, Delong; Yang, Liyan; Wu, Yang; Wang, Xiaohui; Zeng, Yan; Han, Guangchao; Yao, Huifeng; Li, Sunsun; Zhang, Shaoqing; Zhang, Yun; Yi, Yuanping; He, Chang*; Ma, Wei*; Hou, Jianhui*
Chemistry of Materials,2018, 30(3): 619-628
131. Novel π-Conjugated Polymer Based on Extended Thienoquinoid
Cai, Yunhao; Xue, Xiaonan; Han, Guangchao; Bi, Zhaozhao; Fan, Bingbing; Liu, Tao; Xie, Dongjun; Huo, Lijun*; Ma, Wei; Yi, Yuanping; Yang, Chuluo; Sun, Yanming*
Chemistry of Materials, 2018, 30(2): 319-323
130. Molecular Dual-Rotators with Large Consecutive Emission Chromism for Visualized and High-Pressure Sensing
Tan, Kangming; Zeng, Yan; Su, Lei; Wang, Shuangqing; Guo, Xudong; Li, Qingxu; Xie, Linghai; Qian, Yan*; Yi, Yuanping*; Huang, Wei; Yang, Guoqiang*
ACS Omega, 2018, 3(1): 717-723
129. Design of antibacterial peptide-like conjugated molecule with broad spectrum antimicrobial ability
Chen, Hui; Li, Meng; Liu, Zhang; Hu, Rong; Li, Shengliang; Guo, Yuan; Lv, Fengting*; Liu, Libing; Wang, Yilin; Yi, Yuanping; Wang, Shu*
Science China Chemistry,2018, 61(1): 113-117
128. Impact of Phonon Dispersion on Nonlocal Electron-Phonon Couplings in Organic Semiconductors: The Naphthalene Crystal as a Case Study
Tu, Zeyi; Yi, Yuanping*; Coropceanu, Veaceslav*; Brédas, Jean-Luc
Journal of Physical Chemistry C,2018, 122(1): 44-49
127. Tuning transport performance in two-dimensional metal-organic framework semiconductors: Role of the metal d band
Tang, Liang-Po; Tang, Li-Ming*; Geng, Hua*; Yi, Yuan-Ping; Wei, Zhongming; Chen, Ke-Qiu; Deng, Hui-Xiong*
Applied Physics Letters, 2018, 112(1): 012101
126. N-doped Graphdiyne for High-Performance Electrochemical Electrodes
Shang, Hong; Zuo, Zicheng*; Zheng, Haiyan; Li, Kuo; Tu, Zeyi; Yi, Yuanping; Liu, Huibiao; Li, Yongjun; Li, Yuliang*
Nano Energy,2018, 44: 144-154

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2017年发表论文
125. Ultrafast Excited-State Energy Transfer in DTDCTB Dimers Embedded in a Crystal Environment: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree Method
Jiang, Shengshi; Zheng, Jie; Yi, Yuanping; Xie, Yu*; Yuan, Feng*; Lan, Zhenggang*
Journal of Physical Chemistry C, 2017, 121(49): 27263-27273
124. Role of halogen...halogen interaction in the 2D crystallization of n-semiconductors at the liquid-solid interface
Guo, Zongxia*; Yu, Ping; Sun, Kai; Lei, Sheng-Bin; Yi, Yuanping; Li, Zhibo*
Physical Chemistry Chemical Physics, 2017, 19(47): 31540-31544
123. Triplet decay-induced negative temperature dependence of the transient photoluminescence decay of thermally activated delayed fluorescence emitter
Wei, Xiaofang; Chen, Yongzhen; Duan, Ruihong; Liu, Jianjun; Wang, Ruifang; Liu, Yanwei; Li, Zhiyi; Yi, Yuanping*; Yamada-Takamura, Yukiko; Wang, Pengfei; Wang, Ying*
Journal of Materials Chemistry C, 2017, 5(46): 12077-12084(Journal of Materials Chemistry C HOT Papers)
122. Insertion of double bond π-bridges of A-D-A acceptor for high performance near-infrared polymer solar cells
Li, Xiaojun; Yan, Tinghai; Bin, Haijun; Han, Guangchao; Xue, Lingwei; Liu, Feng*; Yi, Yuanping; Zhang, Zhi-Guo*; Russell, Thomas P.; Li, Yongfang*
Journal of Materials Chemistry A, 2017, 5(43): 22588-22597
121. An Amidine-Type n-Dopant for Solution-Processed Field-Effect Transistors and Perovskite Solar Cells
Hu, Lin; Liu, Tiefeng; Duan, Jiashun; Ma, Xiaoyi; Ge, Congwu; Jiang, Youyu; Qin, Fei; Xiong, Sixing; Jiang, Fangyuan; Hu, Bin; Gao, Xike; Yi, Yuanping; Zhou, Yinhua*
Advanced Functional Materials, 2017, 27(41): **
120. Impact of Linear Alkyl Length on Assembly of Twisted Perylene Bisimides: from Molecular Arrangement to Nanostructures
Guo, Zongxia*; Wang, Kun; Yu, Ping; Wang, Xiangnan; Lan, Shusha; Sun, Kai; Yi, Yuanping; Li, Zhibo*
Chemistry – An Asian Journal, 2017, 12(21): 2827-2833
120. Impact of Linear Alkyl Length on Assembly of Twisted Perylene Bisimides: from Molecular Arrangement to Nanostructures
Guo, Zongxia*; Wang, Kun; Yu, Ping; Wang, Xiangnan; Lan, Shusha; Sun, Kai; Yi, Yuanping; Li, Zhibo*
Chemistry – An Asian Journal, 2017, 12(21): 2827-2833 119. Hydrogen substituted graphdiyne as carbon-rich flexible electrode for lithium and sodium ion batteries
He, Jianjiang^#; Wang, Ning^#; Cui, Zili; Du, Huiping; Fu, Lin; Huang, Changshui*; Yang, Ze; Shen, Xiangyan; Yi, Yuanping; Tu, Zeyi; Li, Yuliang*
Nature Communications, 2017, 8: 1172
118. Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility
Gali, Sai Manoj; D'Avino, Gabriele; Aurel, Philippe; Han, Guangchao; Yi, Yuanping; Papadopoulos, Theodoros A.; Coropceanu, Veaceslav; Brédas, Jean-Luc; Hadziioannou, Georges; Zannoni, Claudio; Muccioli, Luca*
Journal of Chemical Physics,2017, 147(13): 134904
117. Isoindigo-Based Polymers with Small Effective Masses for High-Mobility Ambipolar Field-Effect Transistors
Yang, Jie^#; Zhao, Zhiyuan^#; Geng, Hua^#; Cheng, Changli; Chen, Jinyang; Sun, Yunlong; Shi, Longxian; Yi, Yuanping; Shuai, Zhigang; Guo, Yunlong*; Wang, Shuai*; Liu, Yunqi*
Advanced Materials,2017, 29(36): **
116. Deep-Red to Near-Infrared Thermally Activated Delayed Fluorescence in Organic Solid Films and Electroluminescent Devices
Li, Chenglong; Duan, Ruihong; Liang, Baoyan; Han, Guangchao; Wang, Shipan; Ye, Kaiqi; Liu, Yu*; Yi, Yuanping*; Wang, Yue*
Angewandte Chemie International Edition, 2017, 56(38): 11525-11529
115. Synthesis of Chlorine-substituted Graphdiyne and Its Application for Lithium-ion Storage
Wang, Ning; He, Jianjiang; Tu, Zeyi; Yang, Ze; Zhao, Fuhua; Li, Xiaodong; Huang, Changshui*; Wang, Kun; Jiu, Tonggang; Yi, Yuanping; Li, Yuliang
Angewandte Chemie International Edition, 2017, 56(36): 10740-10745
114. Nitrogen-doped Porous Graphdiyne: a Highly Efficient Metal-free Electrocatalyst for Oxygen Reduction Reaction
Lv, Qing^#; Si, Wenyan^#; Yang, Ze; Wang, Ning; Tu, Zeyi; Yi, Yuanping; Huang, Changshui*; Jiang, Li; Zhang, Mingjia; He, Jianjiang; Long, Yunze
ACS Applied Materials & Interfaces, 2017, 2017, 9(35): 29744-29752.
113. Aromatic-Imide-Based Thermally Activated Delayed Fluorescence Materials for Highly Efficient Organic Light-Emitting Diodes
Li, Meng*; Liu, Yanwei; Duan, Ruihong; Wei, Xiaofang; Yi, Yuanping; Wang, Ying*; Chen, Chuan-Feng*
Angewandte Chemie International Edition, 2017, 56(30): 8818-8822
112.Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule
Peng, Qian; Fan, Di; Duan, Rui-Hong; Yi, Yuanping*; Niu, Yingli; Wang, Dong; Shuai, Zhigang*
Journal of Physical Chemistry C, 2017, 121(25): 13448-13456
111. Achieving Highly Efficient Non-fullerene Organic Solar Cells with Improved Intermolecular Interaction and Open-circuit Voltage
Yao, Huifeng; Ye, Long; Hou, Junxian; Jang, Bomee; Han, Guangchao; Cui, Yong; Su, Gregory; Wang, Cheng; Gao, Bowei; Yu, Runnan; Zhang, Hao; Yi, Yuanping*; Woo, Han Young*; Ade, Harald*; Hou, Jianhui*
Advanced Materials, 2017, 29(12): **
110.Critical Role of Molecular Symmetry for Charge Transport Properties: A Paradigm Learned from Quinoidal Bithieno[3,4-b]thiophenes
Ren, Longbin; Yuan, Dafei; Gann, Eliot; Guo, Yuan; Thomsen, Lars; McNeill, Christopher R.; Di, Chong-an; Yi, Yuanping; Zhu, Xiaozhang*; Zhu, Daoben
Chemistry of Materials, 2017, 29(11): 4999-5008
109. Role of the Dark 2Ag State in the Donor-Acceptor Copolymers as Pathway for Singlet Fission: a DMRG Study
Ren, Jiajun; Peng, Qian; Zhang, Xu; Yi, Yuanping; Shuai, Zhigang*
Journal of Physical Chemistry Letters, 2017, 8(10): 2175-2181
108. Shape-Controlled Metal-Free Catalysts: Facet-Sensitive Catalytic Activity Induced by the Arrangement Pattern of Noncovalent Supramolecular Chains
Geng, Guangwei; Chen, Penglei*; Guan, Bo; Jiang, Lang; Xu, Zhongfei; Di, Dawei; Tu, Zeyi; Hao, Weichang; Yi, Yuanping; Chen, Chuncheng; Liu, Ming Hua; Hu, Wenping
ACS Nano, 2017, 11(5): 4866-4876
107.Terminal π-π Stacking Determines Three-Dimensional Molecular Packing and Isotropic Charge Transport in an A-[small pi]-A Electron Acceptor for Non-Fullerene Organic Solar Cells
Han, Guangchao; Guo, Yuan; Song, Xiaoxian; Wang, Yue; Yi, Yuanping*
Journal of Materials Chemistry C, 2017, 5(20): 4852-4857 (Journal of Materials Chemistry C HOT papers)
106.Importance of side-chain anchoring atoms on electron donor/fullerene interfaces for high-performance organic solar cells
Han, Guangchao; Guo, Yuan; Duan, Ruihong; Shen, Xingxing; Yi, Yuanping*
Journal of Materials Chemistry A, 2017, 5(19): 9316-9321
105. Thermally populated "bright" states for wide-range and high temperature sensing in air
Fang, Qiyun; Li, Jiewei; Li, Shayu; Duan, Ruihong; Wang, Shuangqing; Yi, Yuanping; Guo, Xudong; Qian, Yan*; Huang, Wei*; Yang, Guoqiang*
Chemical Communications, 2017, 53(42): 5702-5705
104. Super-exchange-Induced High Performance Charge Transport in Donor-Acceptor Copolymers
Cheng, Changli; Geng, Hua*; Yi, Yuanping; Shuai, Zhigang*
Journal of Materials Chemistry C, 2017, 5(13): 3247-3253
103. Synthesis, Physical Properties and Memory Device Application of Twelve-Ring Fused Twistheteroacene
Duan, Jingdan; Gu, Pei-yang; Xiao, Jinchong*; Shen, Xingxing; Liu, Xiaoyu; Yi, Yuanping; Zhang, Qichun*
Chemistry – An Asian Journal, 2017, 12(6): 638-642
102. Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method ΔSCF Quasi-Adiabatic States
Liu, Junzi; Zhang, Yong; Bao, Peng; Yi, Yuanping*
Journal of Chemical Theory and Computation, 2017, 13(2): 843-851
101.Low temperature, atmospheric pressure for synthesis of a new carbon Ene-yne and application in Li storage
Jia, Zhiyu; Zuo, Zicheng*; Yi, Yuanping; Liu, Huibiao; Li, Dan; Li, Yongjun*; Li, Yuliang*
Nano Energy, 2017, 33: 343-349
100. Charge transport in organic donor-acceptor mixed-stack crystals: the role of nonlocal electron-phonon couplings
Zhu, Lingyun*; Geng, Hua; Yi, Yuanping*; Wei, Zhixiang
Physical Chemistry Chemical Physics, 2017, 19(6): 4418-4425
99. A novel angularly fused bistetracene: facile synthesis, crystal packing and single-crystal field effect transistors
Wang, Zunzhi; Li, Rongjin; Chen, Yulan; Tan, Yuan-Zhi; Tu, Zeyi; Gao, Xuejiao J.; Dong, Huanli; Yi, Yuanping; Zhang, Yu; Hu, Wenping*; Müllen, Klaus*; Chen, Long*
Journal of Materials Chemistry C, 2017, 5(6): 1308-1312

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2016年发表论文
98. Self-catalyzed growth of Cu@graphdiyne core–shell nanowires array for high efficient hydrogen evolution cathode
Xue, Yurui; Guo, Yuan; Yi, Yuanping; Li, Yongjun; Liu, Huibiao; Li, Dan; Yang, Wensheng*; Li, Yuliang*
Nano Energy, 2016, 30: 858-866
97. Induction of Strong Long-Lived Room-Temperature Phosphorescence of N-Phenyl-2-naphthylamine Molecules by Confinement in a Crystalline Dibromobiphenyl Matrix
Wei, Jinbei; Liang, Baoyan; Duan, Ruihong; Cheng, Zong; Li, Chenglong; Zhou, Tianlei*; Yi, Yuanping*; Wang, Yue*
Angewandte Chemie International Edition, 2016, 55(50): 15589-15593
96. Ternary Organic Solar Cells Based on Two Compatible Nonfullerene Acceptors with Power Conversion Efficiency >10%
Liu, Tao; Guo, Yuan; Yi, Yuanping; Huo, Lijun; Xue, Xiaonan; Sun, Xiaobo; Fu, Huiting; Xiong, Wentao; Meng, Dong; Wang, Zhaohui; Liu, Feng*; Russell, Thomas P.; Sun, Yanming*
Advanced Materials, 2016, 28(45): 10008-10015
95. Reduction of the singlet-triplet energy gap of a thermally activated delayed fluorescence emitter by molecular interaction between the host and the emitter
Xie, Lisha; Han, Guangchao; Chen, Yongzhen; Wang, Hui; Kong, Xiangbin; Wei, Xiaofang; Liu, Jianjun; Yi, Yuanping; Chen, Biqiang; Wang, Pengfei; Wang, Ying*
Journal of Materials Chemistry C, 2016, 4(46): 10776-10780
94. Inner space perturbation theory in matrix product states: Replacing expensive iterative diagonalization
Ren, Jiajun; Yi, Yuanping; Shuai, Zhigang*
Journal of Chemical Theory and Computation, 2016, 12(10): 4871-4878
93.Multiscale description of molecular packing and electronic processes in small-molecule organic solar cells
Shen, Xing-Xing^#; Han, Guang-Chao^#; Yi, Yuan-Ping*
Chinese Chemical Letters, 2016, 27(8): 1453-1463
92. Determine the Role of Alkyl Chains and Hydrogen Bonds in the Assembling Process of Fused Thiophene Indacene Derivatives by Scanning Tunneling Microscopy and Theoretical Calculation
Liu, Zhi-Fei; Xu, Huan; Duan, Rui-Hong; Yang, Zhi-Yong*; Zhang, Hao-Li*; Yi, Yuan-Ping*
Journal of Physical Chemistry C, 2016, 120(38): 21699-21703
91.Bismuth Interfacial Doping of Organic Small Molecules for High Performance n-type Thermoelectric Materials
Huang, Dazhen; Wang, Chao; Zou, Ye; Shen, Xingxing; Zang, Yaping; Shen, Hongguang; Gao, Xike; Yi, Yuanping; Xu, Wei; Di, Chong-an*; Zhu, Daoben*
Angewandte Chemie International Edition, 2016, 55(36): 10672-10675
90.Effect of the mismatch structure on crystal packing, physical properties and third-order nonlinearity of unsymmetrical twistacenes
Chen, Shulian; Xiao, Jinchong*; Zhang, Xi; Shen, Xingxing; Liu, Xiaoyu; Shen, Fugang; Yi, Yuanping; Song, Yinglin*
Dyes and Pigments, 2016, 134: 9-18
89.Understanding the efficiency drooping of the deep blue organometallic phosphors: a computational study of radiative and non-radiative decay rates for triplets
Peng, Qian; Shi, Qinghua; Niu, Yingli; Yi, Yuanping*; Sun, Shaorui; Li, Wenqiang; Shuai, Zhigang*
Journal of Materials Chemistry C, 2016, 4(28): 6829-6838
88.Organic Cocrystal Photovoltaic Behavior: A Model System to Study Charge Recombination of C₆₀ and C₇₀ at the Molecular Level
Zhang, Hantang; Jiang, Lang; Zhen,Yonggang*; Zhang, Jing; Han, Guangchao; Zhang, Xiaotao; Fu, Xiaolong; Yi,Yuanping*; Xu,Wei*; Dong, Huanli; Chen,Wei; Hu, Wenping*; Daoben Zhu
Advanced Electronic Materials, 2016, 2(6): **
87.The Nature of Excited States in Dipolar Donor/Fullerene Complexes for Organic Solar Cells: Evolution with the Donor Stack Size
Shen, Xingxing; Han, Guangchao; Yi, Yuanping*
Physical Chemistry Chemical Physics, 2016, 18(23): 15955-15963
86.Revealing the Influence of Solvent Evaporation Rate and Thermal Annealing on Molecular Packing and Charge Transport of DPP(TBFu)₂
Han, Guangchao; Shen, Xingxing; Duan, Ruihong; Geng, Hua; Yi, Yuanping*
Journal of Materials Chemistry C, 2016, 4(21): 4654-4661
85. High mobility multibit nonvolatile memory elements based organic field effect transistors with large hysteresis
Zhang, Yong*; Lang, Caili; Fan, Jingze; Shi, Lei; Yi, Yuanping; Yu, Qingjiang; Guo, Fengyun; Wang, Jinzhong; Zhao, Liancheng
Organic Electronics, 2016, 35: 53-58
84. Remarkable enhancement of charge carrier mobility of conjugated polymer field-effect transistors upon incorporating an ionic additive
Luo, Hewei; Yu, Chenmin; Liu, Zitong*; Zhang, Guanxin; Geng, Hua; Yi, Yuanping; Broch, Katharina; Hu, Yuanyuan; Sadhanala, Aditya; Jiang, Lang; Qi, Penglin; Cai, Zhengxu; Sirringhaus, Henning*; Zhang, Deqing*
Science Advances, 2016, 2(5): e**
83.The Impact of Interlayer Electronic Coupling on Charge Transport in Organic Semiconductors: A Case Study on Titanylphthalocyanine Single Crystals
Zhang, Zongpeng; Jiang, Lang; Cheng, Changli; Zhen, Yonggang*; Zhao, Guangyao; Geng, Hua; Yi, Yuanping*; Li, Liqiang; Dong, Huanli; Shuai, Zhigang; Hu, Wenping*
Angewandte Chemie International Edition, 2016, 55(17): 5206-5209
82.Flexible n-Type High-Performance Thermoelectric Thin Films of Poly(nickel-ethylenetetrathiolate) Prepared by an Electrochemical Method
Sun, Yuanhui; Qiu, Lin; Tang, Liangpo; Geng, Hua; Wang, Hanfu; Zhang, Fengjiao; Huang, Dazhen; Xu, Wei*; Yue, Peng; Guan, Ying-shi; Jiao, Fei; Sun, Yimeng; Tang, Dawei; Di, Chong-an; Yi, Yuanping*; Zhu, Daoben*
Advanced Materials, 2016, 28(17): 3351-3358
81. High Conductive Two-Dimensional Covalent Organic Framework for Lithium Storage with Large Capacity
Yang, Hui; Zhang, Shengliang; Han, Liheng; Zhang, Zhou; Xue, Zheng; Gao, Juan; Li, Yongjun; Huang, Changshui; Yi, Yuanping; Liu, Huibiao*; Li, Yuliang
ACS Applied Materials & Interfaces, 2016, 8(8): 5366-5375
80.Novel colorimetric and fluorescent off-on enantiomers with high selectivity for Fe³⁺ imaging in living cells
Fan, Chunhua; Huang, Ximing; Han, Liheng; Lu, Zhengliang*; Wang, Zhuo*; Yi, Yuanping*
Sensors and Actuators B: Chemical, 2016, 224: 592-599
79. Recovery of Au(III) by radiation synthesized aminomethyl pyridine functionalized adsorbents based on cellulose
Dong, Zhen; Liu, Junzi; Yuan, Weijin; Yi, Yuanping; Zhao, Long*
Chemical Engineering Journal, 2016, 283: 504-513
78. Twistacene functionalized anthracenes with high-efficiency blue fluorescence
Ren, Tiejun; Song, Minshun; Zhao, Jianwen; Wang, Wenying; Shen, Xingxing; Gao, Chang; Yi, Yuanping*; Xiao, Jinchong*
Dyes and Pigments, 2016, 125: 356-361

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2015年发表论文
77. Fine-Tuning of Crystal Packing and Charge Transport Properties of BDOPV Derivatives through Fluorine Substitution
Dou, Jin-Hu^#; Zheng, Yu-Qing^#; Yao, Ze-Fan; Yu, Zhi-Ao; Lei, Ting; Shen, Xingxing; Luo, Xu-Yi; Sun, Junliang; Zhang, Shi-Ding; Ding, Yi-Fan; Han, Guangchao; Yi, Yuanping*; Wang, Jie-Yu*; Pei, Jian*
Journal of the American Chemical Society, 2015, 137(50): 15947-15956
76.A Cofacially Stacked Electron-Deficient Small Molecule with a High Electron Mobility of over 10 cm² V^?1 s^?1 in Air
Dou, Jin-Hu; Zheng, Yu-Qing; Yao, Ze-Fan; Lei, Ting; Shen, Xingxing; Luo, Xu-Yi; Yu, Zhi-Ao; Zhang, Shi-Ding; Han, Guangchao; Wang, Zhi; Yi, Yuanping*; Wang, Jie-Yu; Pei, Jian*
Advanced Materials, 2015, 27(48): 8051-8055
75.Deposition Growth and Morphologies of C₆₀ on DTDCTB Surfaces: An Atomistic Insight into the Integrated Impact of Surface Stability, Landscape, and Molecular Orientation
Han, Guangchao; Shen, Xingxing; Yi, Yuanping*
Advanced Materials Interfaces, 2015, 2(17): **
74. Synthesis, Single Crystal and Physical Properties of Asymmetrical Thiophene/Selenophene-fused Twistacenes
Lv, Bo; Shen, Xingxing; Xiao, Jinchong*; Duan, Jingdan; Wang, Xuefei; Yi, Yuanping*
Chemistry – An Asian Journal, 2015, 10(12): 2677-2682
73. Unusual Aggregation-Induced Emission of a Coumarin Derivative as a Result of the Restriction of Intramolecular Twisting Motion
Bu, Fan; Duan, Ruihong; Xie, Yujun; Yi, Yuanping; Peng, Qian*; Hu, Rongrong; Qin, Anjun; Zhao, Zujin; Tang, Ben Zhong*
Angewandte Chemie International Edition, 2015, 54(48): 14492-14497
72. "H"-like Organic Nanowire Heterojunctions Constructed from Cooperative Molecular Assembly for Photonic Applications
Yao, Wei; Han, Guangchao; Huang, Fu; Chu, Manman; Peng, Qian; Hu, Fengqin; Yi, Yuanping; Jiang, Hua; Yao, Jiannian; Zhao, Yong Sheng*
Advanced Science, 2015, 2(11): **
71.Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study
Xie, Yujun; Zhang, Tian; Li, Zhen; Peng, Qian*; Yi, Yuanping; Shuai, Zhigang*
Chemistry – An Asian Journal, 2015, 10(10): 2154-2161
70.Developing Quinoidal Fluorophores with Unusually Strong Red/Near-Infrared Emission
Ren, Longbin; Liu, Feng; Shen, Xingxing; Zhang, Cheng; Yi, Yuanping*; Zhu, Xiaozhang*
Journal of the American Chemical Society, 2015, 137(35): 11294-11302
69.A fast-response, fluorescent 'turn-on' chemosensor for selective detection of Cr³⁺
Fan, Chunhua; Huang, Ximing; Black, Cory A.; Shen, Xingxing; Qi, Junjie; Yi, Yuanping; Lu, Zhengliang*; Nie, Yong; Sun, Guoxin*
RSC Advances, 2015, 5(86): 70302-70308
68. Highly Efficient Orange and Red Phosphorescent Organic Light-Emitting Diodes with Low Roll-Off of Efficiency using a Novel Thermally Activated Delayed Fluorescence Material as Host
Wang, Hui; Meng, Lingqiang; Shen, Xingxing; Wei, Xiaofang; Zheng, Xiuli; Lv, Xiaopeng; Yi, Yuanping; Wang, Ying*; Wang, Pengfei*
Advanced Materials, 2015, 27(27): 4041-4047
67.A two-dimensional π-d conjugated coordination polymer with extremely high electrical conductivity and ambipolar transport behavior
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*
Nature Communications, 2015, 6: 7408
66. Hot Charge-Transfer States Determine Exciton Dissociation in the DTDCTB/C₆₀ Complex for Organic Solar Cells: A Theoretical Insight
Shen, Xingxing; Han, Guangchao; Fan, Di; Xie, Yujun; Yi, Yuanping*
Journal of Physical Chemistry C, 2015,119(21): 11320-11326
65. Solvent Effects on the Optical Spectra and Excited-State Decay of triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer
Fan, Di; Yi, Yuanping; Li, Zhendong; Liu, Wenjian; Peng, Qian*; Shuai, Zhigang*
Journal of Physical Chemistry A, 2015,119(21): 5233-5240
64. The Position Effect of Ethynyl Spacer on Carrier Mobility of Anthracene Derivatives
Zhang, Xiaotao; Zhao, Guangyao; Zhen, Yonggang; Tu, Zeyi; He, Ping; Yi, Yuanping; Dong, Huanli; Hu, Wenping*
Journal of Materials Chemistry C, 2015, 3(21): 5368-5371
63. Precisely Tailoring the Stoichiometric Stacking of Perylene-TCNQ Co-Crystals towards Different Nano and Microstructures with Varied Optoelectronic Performances
Zhu, Weigang; Yi, Yuanping; Zhen, Yonggang*; Hu, Wenping*
Small, 2015, 11(18): 2150-2156
62. Graphdiyne Oxides as Excellent Substrate for Electroless Deposition of Pd Clusters with High Catalytic Activity
Qi, Hetong; Yu, Ping; Wang, Yuexiang; Han, Guangchao; Liu, Huibiao; Yi, Yuanping; Li, Yuliang; Mao, Lanqun*
Journal of the American Chemical Society, 2015, 137(16): 5260-5263
61. Linked-Acceptor Type Conjugated Polymer for High Performance Organic Photovoltaics with an Open-Circuit Voltage Exceeding 1 V
Xia, Benzheng; Lu, Kun*; Zhao, Yifan; Zhang, Jianqi; Yuan, Liu; Zhu, Lingyun; Yi, Yuanping; Wei, Zhixiang*
Advanced Science, 2015, 2(4): **
60. A cross-dipole stacking molecule of an anthracene derivative: integrating optical and electrical properties
Liu, Jie; Meng, Lingqiang; Zhu, Weigang; Zhang, Congcong; Zhang, Hantang; Yao, Yifan; Wang, Zongrui; He, Ping; Zhang, Xiaotao; Wang, Ying; Zhen, Yonggang; Dong, Huanli; Yi, Yuanping; Hu, Wenping*
Journal of Materials Chemistry C, 2015, 3(13): 3068-3071
59. Understanding the Charge Transport and Polarities in Organic Donor-Acceptor Mixed-Stack Crystals: Molecular Insights from the Super-Exchange Couplings
Geng, Hua; Zheng, Xiaoyan; Shuai, Zhigang*; Zhu, Lingyun; Yi, Yuanping*
Advanced Materials, 2015, 27(8): 1443-1449
58. Ambipolar charge-transport properties in 4,10-dihalogenated anthanthrone crystals: a theoretical study
Tu, Zeyi; Huang, Xuri*; Yi, Yuanping*
Journal of Materials Chemistry C, 2015, 3(9): 1913-1921
57. Tuning the Crystal Polymorphs of Alkyl Thienoacene via Solution Self-Assembly Toward Air-Stable and High-Performance Organic Field-Effect Transistors
He, Ping; Tu, Zeyi; Zhao, Guangyao; Zhen, Yonggang*; Geng, Hua; Yi, Yuanping*; Wang, Zongrui; Zhang, Hantang; Xu, Chunhui; Liu, Jie; Lu, Xiuqiang; Fu, Xiaolong; Zhao, Qiang; Zhang, Xiaotao; Ji, Deyang; Jiang, Lang; Dong, Huanli; Hu, Wenping*
Advanced Materials, 2015, 27(5): 825-830
56. From Dark TICT State to Emissive quasi-TICT State: The AIE Mechanism of N-(3-(benzo[d]oxazol-2-yl)phenyl)-4-tert-butylbenzamide
Li, Jiewei; Qian, Yan*; Xie, Linghai; Yi, Yuanping*; Li, Wenwen; Huang, Wei*
Journal of Physical Chemistry C, 2015, 119(4): 2133-2141

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2014年发表论文
55. Diaceno[a,e]pentalenes from Homoannulations of o-Alkynylaryliodides Utilizing a Unique Pd(OAc)₂/n-Bu₄NOAc Catalytic Combination
Shen, Junjian; Yuan, Dafei; Qiao, Yan; Shen, Xingxing; Zhang, Zhongbo; Zhong, Yuwu; Yi, Yuanping*; Zhu, Xiaozhang*
Organic Letters, 2014, 16(18): 4924-4927
54. Adlayer Structure of Shape-Persistent Macrocycle Molecules: Fabrication and Tuning Investigated with Scanning Tunneling Microscopy
Huang, Wei; Zhao, Tian-Yue; Wen, Ming-Wei; Yang, Zhi-Yong*; Xu, Wei*; Yi, Yuan-Ping*; Xu, Li-Ping*; Wang, Zhi-Xiang; Gu, Zhan-Jun
Journal of Physical Chemistry C, 2014, 118(13): 6767-6772
53. Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C₆₀ Interfaces: A Density Functional Theory Study
Yang, Bing; Yi, Yuanping; Zhang, Cai-Rong; Aziz, Saadullah G.; Coropceanu, Veaceslav*; Bredas, Jean-Luc*
Journal of Physical Chemistry C, 2014, 118(48): 27648-27656
52. Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review
Fu, Yao-Tsung; Yi, Yuanping; Coropceanu, Veaceslav; Risko, Chad; Aziz, Saadullah G.; Bredas, Jean-Luc*
Science China Chemistry, 2014, 57(10): 1330-1339
51. Rationalization of the selectivity in the optimization of processing conditions for high-performance polymer solar cells based on the polymer self-assembly ability
Yan, Han; Zhu, Lingyun*; Li, Denghua; Zhang, Yajie; Yi, Yuanping; Yang, Yanlian; Wei, Zhixiang*; Bredas, Jean-Luc
Journal of Physical Chemistry C, 2014, 118(51): 29473-29481
50. Solution-processed small molecules based on indacenodithiophene for high performance thin-film transistors and organic solar cells
Tang, Wenli; Huang, Dazhen; He, Chang*; Yi, Yuanping; Zhang, Jing; Di, Chongan*; Zhang, Zhanjun*; Li, Yongfang*
Organic Electronics, 2014, 15(6): 1155-1165
49. Electronic Properties of Mixed-Stack Organic Charge-Transfer Crystals
Zhu, Lingyun; Yi, Yuanping; Fonari, Alexandr; Corbin, Nathan S.; Coropceanu, Veaceslav*; Bredas, Jean-Luc*
Journal of Physical Chemistry C, 2014, 118(26): 14150-14156
48. Optical conductivity and optical effective mass in a high-mobility organic semiconductor: Implications for the nature of charge transport
Li, Yuan; Yi, Yuanping; Coropceanu, Veaceslav*; Bredas, Jean-Luc*
Physical Review B, 2014, 90(24): 245112
47. Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study
Zheng, Xiaoyan; Geng, Hua; Yi, Yuanping; Li, Qikai; Jiang, Yuqian; Wang, Dong*; Shuai, Zhigang*
Advanced Functional Materials, 2014, 24(35): 5531-5540
46. Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers
Gao, Xing; Geng, Hua; Peng, Qian; Ren, Jiajun; Yi, Yuanping; Wang, Dong; Shuai, Zhigang*
Journal of Physical Chemistry C, 2014, 118(13): 6631-6640
45. Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach
Xi, Jinyang; Wang, Dong; Yi, Yuanping; Shuai, Zhigang*
Journal of Chemical Physics, 2014, 141(3): 034704
44. Novel Thermally Activated Delayed Fluorescence Materials-Thioxanthone Derivatives and Their Applications for Highly Efficient OLEDs
Wang, Hui; Xie, Lisha; Peng, Qian; Meng, Lingqiang; Wang, Ying*; Yi, Yuanping; Wang, Pengfei*
Advanced Materials, 2014, 26(30): 5198-5204
43. Nitrogen-doped graphdiyne as a metal-free catalyst for high-performance oxygen reduction reactions
Liu, Rongji; Liu, Huibiao; Li, Yuliang; Yi, Yuanping; Shang, Xinke; Zhang, Shuangshuang; Yu, Xuelian; Zhang, Suojiang; Cao, Hongbin; Zhang, Guangjin*
Nanoscale, 2014, 6(19): 11336-11343

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2013年发表论文
42. Solution-Processable Organic Molecule Photovoltaic Materials with Bithienyl-benzodithiophene Central Unit and Indenedione End Groups
Shen, Suling; Jiang, Pei; He, Chang*; Zhang, Jing; Shen, Ping; Zhang, Yi; Yi, Yuanping*; Zhang, Zhanjun; Li, Zhibo; Li, Yongfang*
Chemistry of Materials, 2013, 25(11): 2274-2281
41. A facile strategy to enhance absorption coefficient and photovoltaic performance of two-dimensional benzo [1,2-b:4,5-b']dithiophene and thieno[3,4-c]pyrrole-4,6-dione polymers via subtle chemical structure variations
Lu, Kun; Fang, Jin; Yan, Han; Zhu, Xiangwei; Yi, Yuanping*; Wei, Zhixiang*
Organic Electronics, 2013, 14(10): 2652-2661
40. Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective
Coropceanu, Veaceslav; Li, Yuan; Yi, Yuanping; Zhu, Lingyun; Bredas, Jean-Luc*
MRS Bulletin, 2013, 38(1): 57-64
39.Thiepin-fused heteroacenes: Simple synthesis, unusual structure, and semiconductors with less anisotropic behavior
Cai, Zhengxu; Zhang, Hantang; Geng, Hua; Liu, Zitong*; Yang, Sifen; Luo, Hewei; Jiang, Lang; Peng, Qian; Zhang, Guanxin; Chen, Jianming; Yi, Yuanping; Hu, Wenping; Zhang, Deqing*
Chemistry - A European Journal, 2013, 19(43): 14573-14580
38. Electronic and charge-transport properties of the Au₃(CH₃N=COCH₃)₃ crystal: A density functional theory study
Zhu, Lingyun; Coropceanu, Veaceslav; Yi, Yuanping; Chilukuri, Bhaskar; Cundari, Thomas R.; Bredas, Jean-Luc*
Journal of Physical Chemistry Letters, 2013, 4(13): 2186-2189

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2009-2012年发表论文
37. Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Gamma-point approximation
Yi, Yuanping; Coropceanu, Veaceslav*; Bredas, Jean-Luc*
Journal of Chemical Physics, 2012, 137(16): 164303
36. Charge-Transport Parameters of Acenedithiophene Crystals: Realization of One-, Two-, or Three-Dimensional Transport Channels through Alkyl and Phenyl Derivatizations
Yi, Yuanping; Zhu, Lingyun; Bredas, Jean-Luc*
Journal of Physical Chemistry C, 2012, 116(8): 5216-5225
35.Prediction of Remarkable Ambipolar Charge-Transport Characteristics in Organic Mixed-Stack Charge-Transfer Crystals
Zhu, Lingyun; Yi, Yuanping; Li, Yuan; Kim, Eung-Gun; Coropceanu, Veaceslav*; Bredas, Jean-Luc*
Journal of the American Chemical Society, 2012, 134(4): 2340-2347
34. Symmetry effects on nonlocal electron-phonon coupling in organic semiconductors
Li, Yuan; Yi, Yuanping; Coropceanu, Veaceslav*; Bredas, Jean-Luc*
Physical Review B, 2012, 85(24): 245201
33.The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction
Rand, Barry P.*; Cheyns, David; Vasseur, Karolien; Giebink, Noel C.; Mothy, Sebastien; Yi, Yuanping; Coropceanu, Veaceslav; Beljonne, David; Cornil, Jerome; Bredas, Jean-Luc; Genoe, Jan
Advanced Functional Materials, 2012, 22(14): 2987-2995
32.Controlled Conjugated Backbone Twisting for an Increased Open-Circuit Voltage while Having a High Short-Circuit Current in Poly(hexylthiophene) Derivatives
Ko, Sangwon; Hoke, Eric T.; Pandey, Laxman; Hong, Sanghyun; Mondal, Rajib; Risko, Chad; Yi, Yuanping; Noriega, Rodrigo; McGehee, Michael D.; Bredas, Jean-Luc; Salleo, Alberto; Bao, Zhenan*
Journal of the American Chemical Society, 2012, 134(11): 5222-5232
31. A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic solar cells
Yi, Yuanping; Coropceanu, Veaceslav; Bredas, Jean-Luc*
Journal of Materials Chemistry, 2011, 21(5): 1479-1486
30.An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices
Meng, Lingyi; Wang, Dong; Li, Qikai; Yi, Yuanping; Bredas, Jean-Luc; Shuai, Zhigang*
Journal of Chemical Physics, 2011, 134(12): 124102
29.Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F₄-TCNQ): A Density Functional Theory Study
Zhu, Lingyun; Kim, Eung-Gun*; Yi, Yuanping; Bredas, Jean-Luc*
Chemistry of Materials, 2011, 23(23): 5149-5159
28. Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals
Zhu, Lingyun; Kim, Eung-Gun; Yi, Yuanping; Ahmed, Eilaf; Jenekhe, Samson A Coropceanu, Veaceslav*; Bredas, Jean-Luc*
Journal of Physical Chemistry C, 2010, 114(48): 20401-20409
27. Synthesis and third-order optical nonlinearities of nickel complexes of 8-hydroxyquinoline derivatives
Qian, Yan*; Cai, Minmin; Wang, Shuangqing; Yi, Yuanping; Shuai, Zhigang; Yang, Guoqiang*
Optics Communications, 2010, 283(10): 2228-2233
26. Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C-60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry
Yi, Yuanping; Coropceanu, Veaceslav*; Bredas, Jean-Luc*
Journal of the American Chemical Society, 2009, 131(43): 15777-15783

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2003-2008年发表论文
25. Theoretical designs of molecular photonics materials
Yi, Yuanping; Zhu, Lingyun; Shuai, Zhigang*
Macromolecular Theory and Simulations, 2008, 17(1): 12-22
24. Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules
Li, Qingxu; Yi, Yuanping; Shuai, Zhigang*
Journal of Computational Chemistry, 2008, 29(10): 1650-1655
23. Multiphoton absorption in expanded porphyrins
He, Yuan-Hang; Hui, Ren-Jie; Yi, Yuan-Ping; Shuai, Zhi-Gang*
Acta Physico - Chimica Sinica, 2008, 24(4): 565-5702.
22. Exciton binding energy of electronic polymers: a first principles study
Zhu, Lingyun; Yi, Yuanping; Chen, Liping; Shuai, Zhigang*
Journal of Theoretical and Computational Chemistry, 2008, 7(4): 517-530
21. Theoretically rational designs of transport organic semiconductors based on heteroacenes
He, Yuan-Hang; Hui, Ren-Jie; Yi, Yuan-Ping; Shuai, Zhi-Gang*
Chinese Journal of Chemistry, 2008, 26(6): 1005-1010
20. Improving the efficiency of solution processable organic photovoltaic devices by a star-shaped molecular geometry
He, Chang; He, Qingguo*; Yi, Yuanping; Wu, Guanglong; Bai, Fenglian; Shuai, Zhigang; Li, Yongfang*
Journal of Materials Chemistry, 2008, 18(34): 4085-4090
19. Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study
Yi, Yuanping; Li, Qingxu; Zhu, Lingyun; Shuai, Zhigang*
Journal of Physical Chemistry A, 2007, 111(38): 9291-9298
18. Structure to property relationships for multiphoton absorption in covalently linked porphyrin dimers: A correction vector INDO/MRDCI study
Zhu, Lingyun; Yi, Yuanping; Shuai, Zhigang*; Schmidt, Karin; Zojer, Egbert
Journal of Physical Chemistry A, 2007, 111(34): 8509-8518
17. Toward quantitative prediction of molecular fluorescence quantum efficiency: Role of Duschinsky rotation
Peng, Qian; Yi, Yuanping; Shuai, Zhigang*; Shao, Jiushu
Journal of the American Chemical Society, 2007, 129(30): 9333-9339
16. Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation
Peng, Qian; Yi, Yuanping; Shuai, Zhigang*; Shao, Jiushu
Journal of Chemical Physics, 2007, 126(11): 114302
15. Helical molecular duplex strands: Multiple hydrogen-bond-mediated assembly of self-complementary oligomeric hydrazide derivatives
Yang, Yong; Yang, Zhi-Yong; Yi, Yuan-Ping; Xiang, Jun-Feng; Chen, Chuan-Feng*; Wan, Li-Jun*; Shuai, Zhi-Gang*
Journal of Organic Chemistry, 2007, 72(13): 4936-4946
14. 扩展苯基衍生物分子器件的电子输运的理论研究
欧阳生德, 易院平, 耿华, 帅志刚*
高等学校化学学报, 2007, 28(5): 952-954
13. Two-photon absorption in quadrupolar bis(acceptor)-terminated chromophores with electron-rich bis(heterocycle)vinylene bridges
Zheng, Shijun; Leclercq, Amalia; Fu, Jie; Beverina, Luca; Padilha, Lazaro A.; Zojer, Egbert; Schmidt, Karin; Barlow, Stephen; Luo, Jingdong; Jiang, Sei-Hum; Jen, Alex K. -Y.; Yi, Yuanping; Shuai, Zhigang; Van Stryland, Eric W.; Hagan, David J.; Bredas, Jean-Luc; Marder, Seth R.*
Chemistry of Materials, 2007, 19(3): 432-442
12. Two-photon absorption properties of iron(II) and ruthenium(II) trischelate complexes of 2,2 ': 4,4 '': 4 ',4'''-quaterpyridinium ligands
Coe, Benjamin J.*; Samoc, Marek*; Samoc, Anna; Zhu, Lingyun; Yi, Yuanping; Shuai, Zhigang*
Journal of Physical Chemistry A, 2007, 111(3): 472-478
11. High two-photon cross-sections in bis(diarylaminostyryl) chromophores with electron-rich heterocycle and bis(heterocycle)vinylene bridges
Zheng, Shijun; Beverina, Luca; Barlow, Stephen; Zojer, Egbert; Fu, Jie; Padilha, Lazaro A.; Fink, Christian; Kwon, Ohyun; Yi, Yuanping; Shuai, Zhigang; Van Stryland, Eric W.; Hagan, David J.; Bredas, Jean-Luc; Marder, Seth R.*
Chemical Communications, 2007, (13): 1372-1374
10. Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions
Chen, Li Ping; Yi, Yuanping; Li, Qikai; Shuai, Zhigang*; Yang, Ke; Feng, Dong Lai
Synthetic Metals, 2007, 157(16-17): 670-677
9. Quantum chemical investigations on electron transport characteristics of porphyrin and metal-porphyrin
Ouyang, Sheng-De; Yi, Yuan-Ping; Geng, Hua; Shuai, Zhi-Gang*; Luo, Yi*
Chemical Research in Chinese Universities, 2007, 23(1): 87-91
8. The correction vector method for three-photon absorption: The effects of pi conjugation in extended rylenebis(dicarboximide)s
Yi, Yuanping; Zhu, Lingyun; Shuai, Zhigang*
Journal of Chemical Physics, 2006, 125(16): 164505
7. Extended squaraine dyes with large two-photon absorption cross-sections
Chung, Sung-Jae; Zheng, Shijun; Odani, Toru; Beverina, Luca; Fu, Jie; Padilha, Lazaro A.; Biesso, Arianna; Hales, Joel M.; Zhan, Xiaowei; Schmidt, Karin; Ye, Aijun; Zojer, Egbert; Barlow, Stephen; Hagan, David J.; Van Stryland, Eric W.; Yi, Yuanping; Shuai, Zhigang; Pagani, Giorgio A.; Bredas, Jean-Luc; Perry, Joseph W.; Marder, Seth R.*
Journal of the American Chemical Society, 2006, 128(45): 14444-14445
6. Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores
Zhu, Lingyun; Yi, Yuanping; Shuai, Zhigang*; Bredas, Jean-Luc; Beljonne, David; Zojer, Egbert*
Journal of Chemical Physics, 2006, 125(4): 044101
5. Balanced carrier transports of electrons and holes in silole-based compounds - A theoretical study
Yin, Shiwei; Yi, Yuanping; Li, Qingxu; Yu, Gui; Liu, Yunqi; Shuai, Zhigang*
Journal of Physical Chemistry A, 2006, 110(22): 7138-7143
4. Coupled-cluster equation of motion study for the electronic and optical properties of conjugated systems
Shuai, Zhigang*; Li, Qingxu; Yi, Yuanping
Journal of Theoretical and Computational Chemistry, 2005, 4(spec01): 603-622
3. 用耦合簇运动方程计算分子的多光子吸收截面
朱凌云, 易院平, 帅志刚*
分子科学学报, 2005, 21(6): 1-14
2. Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum-chemical study
Zhu, Lingyun; Yang, Xia; Yi, Yuanping; Xuan, Pengfei; Shuai, Zhigang*; Chen, Dezhan; Zojer, Egbert; Bredas, Jean-Luc; Beljonne, David
Journal of Chemical Physics, 2004, 121(22): 11060-11067
1. 二维高分子链形态的计算机模拟
杨海洋*, 易院平, 朱平平, 何平笙
高分子通报, 2003, (5): 76-80

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1. 每年招收硕士/博士研究生1-2名，欢迎具有化学、材料、及物理专业的学生报考！
2. 常年接收具有理论和计算化学背景的研究生到课题组访问或联合培养，欢迎联系！
3. 课题组亟需具有理论和计算化学基础的博士后及项目研究人员，欢迎联系应聘！
联系人：易院平 研究员
Tel: E-mail: ypyi@iccas.ac.cn

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经费来源
国家自然科学基金委
☆ 重大研究计划集成项目，"有机能源材料电子态的本质"，2019.01-2021.12，主持人
☆ 青年基金项目，"有机光伏活性层形貌及其热稳定性的理论研究"，2019.01-2021.12，韩广超主持
☆ 面上项目，"有机光伏非富勒烯受体的分子堆积结构和电子传输性能的理论研究"，2018.01-2021.12，主持人
☆ 重大项目，"二维碳石墨炔可控制备与性质"课题三："石墨炔及其纳米带的高分辨结构表征与理论模拟"，2018.01-2022.12，研究骨干
☆ 面上项目，"有机分子半导体的非局域电声子耦合：声子色散与二阶电声子相互作用的影响"，2014.01-2017.12，主持人
☆ 重大研究计划培育项目，"高效有机太阳能电池给受体界面激子分离过程的理论研究"，2014.01-2016.12，主持人
中国科技部
☆ 国家重点研发计划，"有机纳米光子学材料的可控组装与器件集成"，2017-2022，研究骨干
☆ 973计划，"高效有机／聚合物太阳电池材料与器件研究"，2014-2018，研究骨干
中国科学院
☆ 战略性先导科技专项，"功能pi-体系的分子工程"，2014-2019，研究骨干
中国科学院化学研究所
☆ "引进国外****人才计划"，2013-2018，主持人
☆ "理论与计算化学平台"，2016-2018，研究骨干

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2019-郭园、马骁驿毕业
热烈祝贺郭园同学博士毕业、马骁驿同学硕士毕业！


















2018-段瑞红博士毕业
热烈祝贺段瑞红同学毕业获得博士学位！










2017-韩广超博士毕业
热烈祝贺韩广超同学毕业获得博士学位！










2016-沈星星博士毕业
热烈祝贺沈星星同学毕业获得博士学位！

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发表论文 研究进展 19-9-18 上午9:30 已批准 有机固体-易院平
郭园、马骁驿毕业 组内动态 19-6-30 下午7:34 已批准 有机固体-易院平
段瑞红博士毕业 组内动态 18-7-23 下午6:03 已批准 有机固体-易院平
在职职工 成员介绍 17-10-19 上午9:21 已批准 有机固体-易院平
已毕业/离组成员 成员介绍 17-10-18 下午10:39 已批准 有机固体-易院平
在读研究生 成员介绍 17-10-18 下午6:17 已批准 有机固体-易院平
沈星星博士毕业 组内动态 17-10-18 下午5:04 已批准 有机固体-易院平
韩广超博士毕业 组内动态 17-10-18 下午4:49 已批准 有机固体-易院平
经费来源 组内动态 17-10-18 下午3:28 已批准 有机固体-易院平
招生招聘 组内动态 17-10-18 下午1:00 已批准 有机固体-易院平
易院平 成员介绍 17-10-17 下午1:28 已批准 有机固体-易院平
研究兴趣 研究进展 17-10-16 上午9:02 已批准 有机固体-易院平
课题组介绍 成员介绍 17-9-22 上午9:40 已批准 有机固体-易院平
课题组负责人 成员介绍 17-9-20 下午9:01 已批准 有机固体-易院平