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 

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