1.Lingyun Zhu, Yuanping Yi, Yuan Li, Eung-Gun Kim, Veaceslav Coropceanu, Jean-Luc Brédas*, “Prediction of Remarkable Ambipolar Charge-Transport Characteristics in Organic Mixed-Stack Charge-Transfer Crystals”, Journal of the American Chemical Society, 134, 2340 (2012).

2.Lingyun Zhu, Eung-Gun Kim, Yuanping Yi and Jean-Luc Brédas*, “Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyano quinodimethane (F4-TCNQ): A Density Functional Theory Study”, Chemistry of Materials, 23, 5149 (2011).

3.Lingyun Zhu, Eung-Gun Kim, Yuanping Yi, Eilaf Ahmad, Samson A. Jenekhe, Veaceslav Coropceanu*, Jean-Luc Brédas*, “Charge-transport properties of the tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals”, Journal of Physical Chemistry C, 114, 20401 (2010).

4.Lingyun Zhu, Yuanping Yi, Liping Chen, Zhigang Shuai*, “Exciton binding energy of electronic polymers: a first principle study”, Journal of Theoretical and Computational Chemistry, 7, 517 (2008).

5. Lingyun Zhu, Yuanping Yi, Zhigang Shuai*, Karin Schmidt, Egbert Zojer, “Structure to Property Relationships for Multi-photon Absorption in Covalently Linked Porphyrin Dimers: A Correction Vector INDO/MRDCI Study”, Journal of Physical Chemistry A, 111, 8509-8518 (2007).

6.Lingyun Zhu, Yuanping Yi, Zhigang Shuai*, Jean-Luc Brédas, David Beljonne, and Egbert Zojer, “Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores”, Journal of Chemical Physics, 125, 044101 (2006).

7.Lingyun Zhu, Yuanping Yi, Zhigang Shuai*, “Multi-photon absorption cross sections calculated by couple-cluster equation of motion method”, Journal of Molecular Science, 21, 1-14 (2005) (in Chinese).

8.Lingyun Zhu, Xia Yang, Yuanping Yi, Pengfei Xuan, Zhigang Shuai*, Dezhan Chen, Egbert Zojer, Jean-Luc Brédas*, and David Beljonne, “Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum-chemical study”, Journal of Chemical Physics 121, 11060-11067 (2004).   

9.Lingyun Zhu, Veaceslav Coropceanu, Yuanping Yi, Bhaskar Chilukuri, Thomas R. Cundari and Jean-Luc Brédas, “ Electronic and Charge-Transport Properties of the Au₃(CH₃N=COCH₃)₃ Crystal: A Density Functional Theory Study” (submitted).

10. Veaceslav Coropceanu, Yuan Li, Yuanping Yi, Lingyun Zhu, Jean-Luc Brédas, “ Intrinsic charge transport in single crystals of organic molecular semiconductors: a theoretical perspective” MRS Bulletin, 38, 57 (2013).

11. Yulia A. Getmanenko, Marina Fonari, Chad Risko, Bhupinder Sandhu, Elena Galan, Lingyun Zhu, Paul Tongwa, Do Kyung Hwang, Sanjeev Singh, He Wang, Shree Prakash Tiwari, Yueh-Lin Loo, Jean-Luc Brédas, Bernard Kippelen, Tatiana Timofeeva and Seth R. Marder*, “ Benzo[1,2-b:6,5-b’]dithiophene(dithiazole)-4,5-dione derivatives: synthesis, electronic properties, crystal packing and charge transport” Journal of Materials Chemistry C, 1, 1467 (2013).

12. Dongwook Kim, Lingyun Zhu, and Jean-Luc Brédas* “Electroni structure of Carbazole-Based phosphine oxides as ambipolar host materials for deep blue electrophosphorescence: A Density Functional Theory Study”, Chemistry of Materials, 24, 2604 (2012).

13. Yuanping Yi, Lingyun Zhu, and Jean-Luc Brédas*, “Charge-Transport Parameters of Acenedithiophene Crystals: Realization of One-, Two-, or Three-Dimensional Transport Channels through Alkyl and Phenyl Derivatizations” Journal of Physical Chemistry C, 116,5215 (2012).

14. Sung-Jin Kim, Bernard Kippelen*, Julie Leroy, Carlos Zuniga, Yadong Zhang, Lingyun Zhu, John S. Sears, Stephen Barlow, Jean-Luc Brédas, Seth R. Marder, “High-efficiency blue-green electrophosphorescent light-emitting devices using a bis-sulfone as host in the emitting layer” Organic Electronics, 12, 1314 (2011).

15. Patrick Pingel, Lingyun Zhu, Kue Surk Park, Jorn-Oliver Vogel, Silvia Janietz, Eung-Gun Kim, Jurgen P. Rabe, Jean-luc Brédas, Norbert Koch*, “Charge-transfer localization in molecularly doped thiophene-based donor polymers”, Journal of Physical Chemistry Letters, 1, 2037 (2010).

16. Yuanping Yi, Lingyun Zhu, and Zhigang Shuai*, “Theoretical designs of molecular photonics materials”, Macromolecular Theory and Simulations 17, 12-22(2008).

17. Yuanyuan Liu, Meigong Fan, Changrui Zhang, Wensheng Yang, Lingyun Zhu, Guangjin Zhang, Zhigang Shuai, Jianhua Zhou, Wenpeng Yan, Hongbing Fu, Jiannian Yao*, “Waterchromism of protonated photomerosyanine dye”, Dyes and Pigments, 76, 264 (2008).

18. Cheng Wang, Lingyun Zhu, Junfeng Xiang, Yanxin Yu, Deqing Zhang*, Zhigang Shuai, Daoben Zhu*, “Chiral Molecular Switches Base on Binaphthalene Molecules with Anthracene Moieties: CD Signal Due to Interchromophoric Exciton Coupling and Modulation of the CD Spectrum” Journal of Organic Chemistry, 72, 4306-4312 (2007).

19. Yuanping Yi, Qingxu Li, Lingyun Zhu, and Zhigang Shuai*, “Effects of Donor/Acceptor Strengths on the Multi-Photon Absorption: An EOM-CCSD Correction Vector Study”, Journal of Physical Chemistry A, 111, 9291-9298 (2007).

20. Benjamin J. Coe*, Marek Samoc, Anna Samoc, Lingyun Zhu, Yuanping Yi, and Zhigang Shuai*, “Two-Photon Absorption Properties of Iron(II) and Ruthenium(II) Trischelate Complexes of 2,2’:4,4’’:4’,4’’’-Quaterpyridinium Ligands”, Journal of Physical Chemistry A, 111, 472-478 (2007).

21. Chuluo Yang*, Xiaowei Zhang, Han You, Lingyun Zhu, Lianqing Chen, Linna Zhu, Dongge Ma, Zhigang Shuai*, Jingui Qin*, “Tuning the Energy Level, Photophysical and Electroluminescent Properties of Heavy Metal Complexes by Controlling the Ligation of Metal with Carbon of Carbazole Unit” Advanced Functional Materials, 17, 651-661 (2007).

22. Guoyong Wen, Deqing Zhang*, Yanyan Huang, Rui Zhao, Lingyun Zhu, Zhigang Shuai, Daoben Zhu*, “New Heterocyclic Tetrathiafulvalene Compounds with an Azobenzene Moiety: Photomodulation of the Electron-Donating Ability of the Tetrathiafulyalene Moiety” Journal of Organic Chemistry, 72, 6247-6250 (2007). (IF: 4.002)

23. Yuanping Yi, Lingyun Zhu, and Zhigang Shuai*, “The correction vector method for three-photon absorption: The effects of π conjugation in extended rylenebis- (dicarboximide)s”, Journal of Chemical Physics, 125, 164505 (2006).

24. Liping Chen, Lingyun Zhu, and Zhigang Shuai*, “Singlet-Triplet Splittings and Their Relevance to the Spin-Dependent Exciton Formation in Light-Emitting Polymers: An EOM/CCSD Study”, Journal of Physical Chemistry A, 110, 13349-13354 (2006).

25. Liping Chen, Xinjuan Hou, Lingyun Zhu, Shiwei Yin, Zhigang Shuai*, “Theoretical design of light-emitting polymers – substitution effects of excited state ordering of polydiacetylene and polyacetylene” Journal of Theoretical and Computational Chemistry，5, 391-400 (2006).

26. Yucheng Zhou, Deqing Zhang*, Lingyun Zhu, Zhigang Shuai, and Daoben Zhu*, “Binaphthalene Molecules with Tetrathiafulvalene Units: CD Spectrum Modulation and New Chiral Molecular Switches by Reversible Oxidation and Reduction of Tetrathiafulvalene Units” Journal of Organic Chemistry, 71, 2123 – 2130 (2006).

27. Guojun Deng, Guorui Li, Lingyun Zhu, Haifeng Zhou, Yanmei He, Qinghua Fan*, Zhigang Shuai*, “Dendritic BIPHEP: Synthesis and application in asymmetric hydrogenation of beta-ketoesters” Journal of Molecular Catalysis A: Chemical, 244, 118-123 (2006).

28. Hongmei Wang, Deqing Zhang*, Xuefeng Guo, Lingyun Zhu, Zhigang Shuai, Daoben Zhu*, “Tuning the fluorescence of 1-imino nitroxide pyrene with two chemical inputs: mimicking the performance of an “AND” gate”, Chemical Communications, 670-671, (2004).

29. Zhiyuan Tian, Yu Chen, Wensheng Yang, Jiannian Yao*, Lingyun Zhu, Zhigang Shuai, “Low-Dimensional Aggregates from Stilbazolium-Like Dyes” Angewandte Chemie International Edition, 43, 4060-4063 (2004).