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成果及论文

Book chapter:

Xiaoyan Zheng, Qian Peng*. Chapter 2. Understanding the AIE mechanism at the molecular level. Handbook of Aggregation-Induced Emission, Volume 1 : Tutorial Lectures and Mechanism StudiesEdit by Tang Ben Zhong, Tang Youhong, Wiley-Blackwell Publisher. ISBN: 978-1-119-64289-3,date of publish:  April 2022)

2022

79. H. Wang,  X. Y. Zheng*. Theoretical study of macrocyclic host molecules: from supramolecular recognition to self-assembly. Phys. Chem. Chem. Phys., 2022, 24, 19011-19028.

78. Y. Zeng, Y. L. Niu, Q. Peng, X. Y. Zheng*. Origin of Nonmonotonical Variation of Luminescence Efficiency under Pressure in Organic Molecule. J. Phys. Chem. A 2022, 126 (26), 4147-4155.

77. F. M. Xiao, Gao H. Q., Y. X. Lei, W. B. Dai, M. C. Liu, X. Y. Zheng, Z. X. Cai*, X. B. Huang, H. Y. Wu, D. Ding*. Guest-host doped strategy for constructing ultralong-lifetime near-infrared organic phosphorescence materials for bioimaging. Nat. Commun. 2022, 13, 186.

76. X. Y. Zheng, M. H.-Y. Chan, A. K.-W. Chan, S. Q. Cao, M. Ng, F. K. Sheong, C. Li, E. C. Goonetilleke, W. W. Y. Lam, T.-C. Lau, X. H. Huang*, V. W.-W. Yam*. Elucidation of the key role of Pt···Pt interactions in the directional self-assembly of platinum(II) complexes. Proc. Natl. Acad. Sci. U.S.A.  2022, 119 (12), e2116543119报道:1)北京理工大学学术网;2)北京理工大学化学与化工学院;3)文章精选-顶刊】4)相关力场和轨迹文件下载链接

75. F. Zhao, J. Y. Zhao, Y. Wang, H. T. Liu, Q. H. Shang, N. Wang, X. D. Yin, X. Y. Zheng*, P. K. Chen*. [5]Helicene-based chiral triarylboranes with large luminescence dissymmetry factors over a 10-2 level: synthesis and design strategy via  isomeric tuning of steric substitutionsDalton Trans., 2022, 51, 6226-6234.

74. J. Y. Zhao, X. Y. Zheng*. Progress on Exploring the Luminescent Properties of Organic Molecular Aggregates by Multiscale Modeling. Front. Chem. 2022, 9, 808957.

73. K. Zhang, J. Y. Zhao, N. Zhang, J. F. Chen, N. Wang, X. D. Yin, X. Y. Zheng*, P. K. Chen*. Molecular Design to Enhance Binaphthyl-Based Chiroptics Using Organoboron Chemistry in Isomeric Chiral Scaffolds. J. Mater. Chem. C, 2022, 10, 1816-  1824.

72. J. W. Wang, R. Yan, Y. F. Hu, G. S. Du, G. M. Liao, H. Z. Yang, Y. J. Luo, X. Y. Zheng*, Y. B. Chen*, S. N. Wang, X. Y. Li*. Density-Dependent Emission Colors from a Conformation-Switching Chromophore in Polyurethanes. Angew. Chem. Int. Ed. 2022, 61, e202112290.

2021

71. Z. Y. Fu#,  H. C. Liu#,  J. Y. Zhao, X. Y. Zhang, X. Y. Zheng*, B. Yang*, X. Y. Yang, K. Wang*, B. Zou, Pressure-induced emission enhancement by restricting chemical bond vibration. J. Mater. Chem. C  2021, 9, 14578-14582.

70. Y. Zeng, J. F. Yang,  X. Y. Zheng*. Aggregation Effects on Photophysical Properties of NBN-Doped Polycyclic Aromatic Hydrocarbons: A Theoretical Study. Phys. Chem. Chem. Phys., 2021, 23, 23986-23997.

69. F. Ren, Z. S. Li, K. LI*, X. Y. Zheng*, J. B. Shi*, C. Zhang, H. Guo, B. Tong, L. Xi, Z. X. Cai, Y. P. Dong*, Donor strategy for promoting nonradiative decay to achieve an efficient photothermal therapy for treating cancer. Sci. China Chem., 2021, 64, 1530-1539.

68. H. Q. Gao, X. C. Duan, D. Jiao, Y. Zeng, X. Y. Zheng*, J. T. Zhang, H. L. Ou, J. Qi*, D. Ding*, Boosting Photoacoustic Effect via Intramolecular Motions Amplifying Thermal-to-Acoustic Conversion Efficiency for Adaptive Image-Guided Cancer Surgery. Angew. Chem. Int. Ed. 2021, 60, 21047-21055.

67. G. M. Liao, J. Zhang, X. Y. Zheng*, X. D. Jia, J. L. Xu, F. G. Zhao, N. Wang, K. L. Liu, P. K. Chen*, X. D. Yin*, Crystallization-induced emission enhancement of highly electron-deficient dicynomethylene-bridged triarybpranes. Chem. Commun. 2021,57, 7926-7929. 

66. H. M. Li, G. M. Zhong, S. Q. Wu, O. Sato, X. Y. Zheng, Z. S. Yao*, J. Tao*. Adjusting Rotational Behavior of Molecular Rotors by a Rational Tuning of Molecular Structure. Inorg. Chem. 2021, 60 (11), 8042-8048.

65. A. Q. Lv, Z. Yu, Y. F. Mao, X. Y. Zheng, W. Shi, H. F. Shi, W. Yao, H. L. Ma*, and Z. F. An. Molecular Conformation Dependence of Phosphorescence Lifetime in Organic Aggregates. Dyes Pigm.  2021, 109520-109526.

64. F. F. Ma, X. Y. Zheng*, Z. S. Li.* Sequence-Selective Recognition of Cationic Amphipathic Tripeptides with Similar Structures in Aqueous Solution by Cucurbit[7]uril. Phys. Chem. Chem. Phys. 2021, 23, 13724-13733. 

63. Y. X. Lei,# J. F. Yang,# W. B. Dai, Y. S. Lan, J. H. Yang, X. Y. Zheng*, J. B. Shi, B. Tong, Z. X. Cai,* and Y. P. Dong. Efficient and Organic Host-Guest Room-Temperature Phosphorescence: Tunable Triplet-Singlet Crossing and Theoretical Calculation for Molecular Packing. Chem. Sci. 2021,12, 6518-6525 (selected as Front Cover).

62. Y. L. Ning, J. F. Yang, S. Han, H. Z. Wu, X. Y. Zheng*A. J. Qin*, B .Z. Tang. Ultralong Organic Room-Temperature Phosphorescence of Electron-donating and Commercially Available Host and Guest Molecules through Efficient Förster Resonance Energy Transfer. Sci. China. Chem. 2021, 64, 739–744.

61. F. F. Ma, X. Y. Zheng*, L. X. Xie, Z. S. Li.* Sequence-Dependent Nanomolar Binding of Tripeptides Containing N-terminal Phenylalanine by Cucurbit[7]uril: A Theoretical Study. J. Mol. Liq. 2021, 328,115479.

60. J. F. Yang, Q. Peng, R. D. Xue, Z. S. Li, X. Y. Zheng*. Host-Guest Interactions Induced Emission Enhancement of Amphiphilic AIEgens: A Computational Study. Mater. Chem. Front. 2021, 5, 1806-1816. (selected as Inside Front Cover),并被Frontiers Journals报道

59. F. F. Ma, X. Y. Zheng*, J. Xie, Z. S. Li.* Binding Properties of Cucurbit[7]uril to Neutral and Protonated Amino Acids: A Theoretical Study. Int. J. Quantum Chem. 2021, 121(5), 26491.

58. Y. M. Jiang, Y. H. Cheng, S. J. Liu, H. K. Zhang, X. Y. Zheng, M. Chen, M. Khorloo, H. X. Xiang, B .Z. Tang, M. F. Zhu*. Solid-state intramolecular motions in continuous fibers driven by ambient humidity for fluorescent sensors. Natl. Sci. Rev. 2021, 8 (4) nwaa135.

57. Z. B. Zhou, Q. Liu, X. Chen, G. Q. Xu, S. D. Wang, Y. J. Tu, J. Zhang, X. Y. Zheng, J. N. Xiang, X. Feng, Y. Zhang,* S. Xie,* Z. B. Zeng* and B. Z. Tang*. Through-space C-Br···π Halogen Bonding: Efficient Modulation of Reaction-based Photochromism and Photoluminescence at Crystalline States for Time-dependent Anticounterfeiting. Adv. Funct. Mater. 2021, 31, 2009024.

2020

56. B. C. Lu, X. Y. Zheng*, Z. S. Li*. 2D Lateral Heterostructures of Triphosphides: AlP3-GaP3 as A Promising Photocatalyst for Water Splitting. ACS Appl. Mater. Interfaces. 2020, 12 (48), 53731–53738.

55. J. Q. Dong, P. C. Shen, S. M. Ying, Z. J. Li, Y. D. Yuan, Y. X. Wang, X. Y. Zheng, S. B. Peh, H. Y. Yuan, G. L. Liu, Y. D. Cheng, Y. T. Pan, L. L. Shi, J. Zhang, D. Q. Yuan, B. Liu, Z. J. Zhao*, B. Z. Tang,* D. Zhao*. Aggregation-Induced Emission-Responsive Metal-Organic Frameworks. Chem. Mater. 2020, 32(15), 6706–6720. 

54. X. Y. Zheng*, X. Z. Zeng, Z. W. Li. Multiscale simulation and kinetic network model analysis of the self-assembly of amphiphilic systems. 中国科学: 化学. 2020, 50(9), 1118-1131. 

53. B. C. Lu, X. Y. Zheng*, Z. S. Li*. A Promising Photocatalyst of Water Splitting Reaction with Stable Sandwiched P4O2/Black Phosphorus Heterostructure and High Solar-to-Hydrogen Efficiency. Nanoscale. 2020, 12, 6617-6623.

52. J. Yu, C. L. Tang, X. G. Gu, X. Y. Zheng, Z. Q. Yu, Z. K. He*, X. G. Li*, B. Z. Tang*. Highly emissive phenylene-expanded [5]radialene. Chem. Commun. 2020, 56 (27), 3911-3914.

2019

51. Z. S. Yao*, H. X. Guan, Y. Shiota, C. T. He, X. L. Wang, S. Q. Wu, X. Y. Zheng, S. Q. Su, K. Yoshizawa, X. Q. Kong, O. Sato*, and J. Tao*. Giant anisotropic thermal expansion actuated by thermodynamically assisted reorientation of imidazoliums in a single crystal. Nat. Commun. 2019, 10, 4805. 

50. X. Y. Zheng*, D. Wang*, W. H. Xu, S. Q. Cao, Q. Peng*, B. Z. Tang*. Charge Control of Fluorescent Probes to Selectively Target Cell Membrane or Mitochondria: Theoretical Prediction and Experimental Validation. Mater. Horiz. 2019, 6, 2016-2023 (selected as Back Cover, 被《高分子科学前沿》报道). 

49. (# co-first authorZ. Zhao#, X. Y. Zheng#, L. L. Du, Y. Xiong, W. He, X. X. Gao, C. L. Li, Y. J. Liu, B. Xu, J. Zhang, F. Y. Song, Y. Yu, X. Q. Zhao, Y. J. Cai, X. W. He, R. T. K. Kwok, J. W. Y. Lam, X. H. Huang, D. Phillips*, H. Wang* and B. Z. Tang*. Non-aromatic annulene-based aggregation-induced emission system via aromaticity reversal process. Nat. Commun. 2019, 10, 2952.   

48. N. Zhao,* W. W. Gao, M. Zhang, J. F. Yang, X. Y. Zheng*, Y. Li, R. R. Cui, W. Yin, N. Li. Regulation of Circular Dichroism Behavior and Construction of Tunable Solid-State Circularly Polarized Luminescence Based on BINOL Derivatives. Mater. Chem. Front. 2019, 3, 1613-1618. 

47. L. Wang, J. J. Chen, X. Z. Zeng, P. P. H. Cheung, X. Y. Zheng, L. X. Xie, X. T. Shi, L. Ren,* X. H. Huang,* and Y. J. Wang*. Mechanistic Insights and Rational Design of a Versatile Surface with Cells/Bacteria Recognition Capability via Orientated Fusion Peptides. Adv. Sci. 2019, 1801827. 

46. D. Wang,* M. M. S. Lee, W. H. Xu, G. G. Shan, X. Y. Zheng*, R. T. K. Kwok, J. W. Y. Lam, X. L. Hu,* B. Z. Tang.* Boosting Non-Radiative Decay to Do Useful Work: Development of Multi-Modality Theranostic System from AIEgen. Angew. Chem. Int. Ed. 2019, 58 (17), 5628-5632. 

45. B. C. Lu, X. Y. Zheng* and Z. S. Li*. Few-layer P4O2: A Promising Photocatalyst for Water Splitting. ACS Appl. Mater. Interfaces. 2019, 11(10), 10163–10170. 

44. Y. X. Lei, W. B. Dai, Z. Q. Liu, S. Guo, Z. X. Cai*, J. B. Shi, X. Y. Zheng*, J. G. Zhi, B. Tong, Y. P. Dong*. A Novel Strategy for Realizing Dual State Fluorescence and Low-Temperature PhosphorescenceMater. Chem. Front. 2019, 3(2), 284-291.  

2018

43. (# co-first authorH. K. Zhang#, X. Y. Zheng#, R. T. K. Kwok, J. Wang, N. L. C. Leung, L. Shi, J. Z. Sun, Z. Y. Tang, J. W. Y. Lam, A. J. Qin*, B. Z. Tang*. In situ monitoring of molecular aggregation using circular dichroism. Nat. Commun. 2018, 9(1), 4961.  1) 功能高分子学报:https://gngfzxb.ecust.edu.cn/article/doi/10.14133/j.cnki.1008-9357.201812240012) 中国聚合物网:http://www.polymer.cn/sci/kjxw14878.html 3) HKUST优睿科平台:https://www.eurekalert.org/news-releases/704563

42. J. G. Wang, X. G. Gu*, H. L. Ma, Q. Peng, X. B. Huang, X. Y. Zheng, S. H. P. Sung, G. G. Shan, J. W. Y. Lam, Z. G. Shuai, B. Z. Tang*. A Facile Strategy for Realizing Room Temperature Phosphorescence and Single Molecule White Light Emission. Nat. Commun. 2018, 9(1), 2963. 

41. A. H. Liang*, M. Luo, Y. S. Liu, H. Wang, Z. P. Wang, X. Y. Zheng*, T. Cao, D. W. Liu, Y. Zhang*, F. Huang*. Novel Yellow Phosphorescent Iridium Complexes with Dibenzothiophene-S,S-Dioxide-Based Cyclometalated Ligand for White Polymer Light-Emitting Diodes. Dyes Pigm. 2018, 159, 637-645.  

40. X. G. Gu, X. Y. Zhang, H. L. Ma, S. R. Jia, P. F. Zhang, Y. J. Zhao, Q. Liu, J. G. Wang, X. Y. Zheng, J. W. Y. Lam, D. Ding,* and B. Z. Tang*. Corannulene-Incorporated AIE Nanodots with Highly Suppressed Nonradiative Decay for Boosted Cancer Phototheranostics In Vivo. Adv. Mater. 2018, 1801065. 

39. X. Z. Zeng, Z. W. Li, X. Y. Zheng, L. Z. Zhu, Z. Y. Sun, Z. Y. Lu and X. H. Huang. Improving the Productivity of Monodisperse Polyhedral Cages by Rational Design of Kinetic Self-assembly Pathways. Phys. Chem. Chem. Phys. 2018, 20, 10030-10037

38. X. Z. Zeng, L. Z. Zhu, X. Y. Zheng, M. Cecchini, X. H. Huang. Harnessing Complexity in Molecular Self-Assembly by Computer Simulations. Phys. Chem. Chem. Phys. 2018, 20, 6767-6776

37. Z. Zhao, S. Gao, X. Y. Zheng, P. F. Zhang, W. T. Wu, R. T. K. Kwok, Y. Xiong, N. L. C. Leung, Y. C. Chen, X. K. Gao, J. W. Y. Lam, B. Z. Tang. Rational Design of Perylenediimide-Substituted Triphenylethylene to Electron Transporting Aggregation-Induced Emission Luminogens (AIEgens) with High Mobility and near-Infrared Emission. Adv. Funct. Mater. 2018, 1705609-1705617. 

36. A. H. Liang*, H. Wang, Y. Chen, X. Y. Zheng, T. Cao, X. L. Yang, P. Cai*, Z. P. Wang, X. W. Zhang, F. Huang*. Benzoselenadiazole-based donor-acceptor small molecule: Synthesis, aggregation-induced emission and electroluminescence. Dyes Pigm. 2018, 149, 399-406.  

2017
35. X. Y. Zheng, L. Z. Zhu, X. Z. Zeng, L. M. Meng, L. Zhang, D. Wang, X. H. Huang*. Kinetics-Controlled Amphiphile Self-Assembly Processes. J. Phys. Chem. Lett. 2017, 8, 1798-1803.
34. H. T. Feng, X. Y. Zheng, X. G. Gu, M. Chen, J. W. Y. Lam, X. H. Huang, B. Z. Tang*. White-Light Emission of a Binary Light-Harvesting Platform Based on an Amphiphilic Organic Cage. Chem. Mater. 2017, 30(4), 1285-1290.
33. M. J. Jiang, X. G. Gu, R. T. K. Kwok, Y. Li, H. H. Y. Sung, X. Y. Zheng, Y. L. Zhang, J. W. Y. Lam, L. D. Williams, X. H. Huang, K. S. Wong, B. Z. Tang. Multifunctional AIEgens: Ready Synthesis, Tunable Emission, Mechanochromism, Mitochondrial, and Bacterial Imaging. Adv. Funct. Mater. 2017, 1704589-1704599.
32. J. G. Wang, X. G. Gu, P. F. Zhang, X. B. Huang, X. Y. Zheng, M. Chen, H. T. Feng, R. T. K. Kwok, J. W. Y. Lam, and B. Z. Tang. Ionization and Anion-π+ Interaction: A New Strategy for Structural Design of Aggregation-Induced Emission Luminogens. J. Am. Chem. Soc. 2017, 139, 16974–16979.
31. H. K. Zhang, X. Y. Zheng, N. Xie, Z. K. He, J. K. Liu, N. L. C. Leung, Y. L. Niu, X. H. Huang, K. S. Wong, R. T. K. Kwok, H. H. Y. Sung, I. D. Williams, A. J. Qin, J. W. Y. Lam, B. Z. Tang*. Why Do Simple Molecules with “Isolated” Phenyl Rings Emit Visible Light? J. Am. Chem. Soc. 2017, 139, 16264-16272 (被Nature Reviews Chemistry作为亮点评述)
30. Y. H. Cheng, J. G. Wang, Z. J. Qiu, X. Y. Zheng, N. L. C. Leung, J. W. Y. Lam and B. Z. Tang*. Multiscale Humidity Visualization by Environmental Sensitive Fluorescent Molecular Rotors. Adv. Mater. 2017, 1703900-1703906.
29. H. Q. Peng, X. Y. Zheng, T. Han, R. T. K. Kwok, J. W. Y. Lam, X. H. Huang, B. Z. Tang*. Dramatic Differences in Aggregation-Induced Emission and Supramolecular Polymerizability of Tetraphenylethene-Based Stereoisomers. J. Am. Chem. Soc. 2017, 139, 10150-10156.
28. Y. Xiong, B. Wu, X. Y. Zheng, Z. Zhao, P. Deng, X. H. Huang, M. Lin, B. Z. Tang, B, S. Ong*. Novel Dimethylmethylene-bridged Triphenylamine-PDI Acceptor for Bulk-heterojunction Organic Solar Cells. Adv. Sci. 2017, 1700110-1700115.
27. L. G. Jiang, S. Q. Cao, P. P. H. Cheung, X. Y. Zheng, C. W. T. Leung, Q. Peng, Z. G. Shuai, B. Z. Tang, S. H. Yao*, X. H. Huang*. Real-Time Monitoring of Hydrophobic Aggregation Reveals a Critical Role of Cooperativity in Hydrophobic Effect. Nat. Commun. 2017, 8, 15639-15646.
26. S. Zhang, X. Y. Zheng, G. W. Kuang, W. H. Wang, R. Pang, X. Q. Shi, X. S. Shang, X. H. Huang, P. N. Liu*, N. Lin*. Single-Molecule Investigations of Conformation Adaptation of Porphyrins on Surfaces. J. Phys. Chem. Lett. 2017, 8, 1241-1247. 
25. C. Chen, Z. G. Song, X. Y. Zheng, Z. K. He, B. Liu*, X. H. Huang, D. L. Kong, D. Ding* and B. Z. Tang*. AIEgen-Based Theranostic System: Targeted Imaging of Cancer Cells and Adjuvant Amplification of Antitumor Efficacy of Paclitaxel. Chem. Sci. 2017, 8, 2191-2198.
24. Y. C. Cheng, W. J. Zhang, Y. J. Cai, R. T. K. Kwok, Y. B. Hu, J. W. Y. Lam, X. G. Gu, Z. K. He, Z. Zhao, X. Y. Zheng, B. Chen, C. Gui, B. Z. Tang*. AIEgens for Dark Through-Bond Energy Transfer: Design, Synthesis, Theoretical Study and its Application in Ratiometric Hg2+ Sensing. Chem. Sci. 2017, 8, 2047-2055
2016
23. X. Y. Zheng, Q. Peng*, L. Z. Zhu, Y. J. Xie, X. H. Huang*, Z. G. Shuai*. Unraveling the Aggregation Effect on Amorphous Phase AIE Luminogens: A Computational Study. Nanoscale. 2016, 8, 15173-15180 (selected as Inside Front Cover).
22. Y. J. Liu, J. W. Y. Lam, X. Y. Zheng, Q. Peng, R. T. K. Kwok, H. H. Y. Sung, I. D. Williams, B. Z. Tang*. Aggregation-Induced Emission and Photocyclization of Poly(hexaphenyl-1,3-butadiene)s Synthesized from “1+2” Polycoupling of Internal Alkynes and Arylboronic Acids. Macromolecules2016, 49, 5817-5830.
21. J. Zheng, L. Wang*, X. Z. Zeng, X. Y. Zheng, Y. Zhang, S. Liu, X. T. Shi, Y. J. Wang, X. H. Huang*, L. Ren*. Controlling the Integration of Polyvinylpyrrolidone onto Substrate by Quartz Crystal Microbalance with Dissipation to Achieve Excellent Protein Resistance and Detoxification. ACS Appl. Mater. Interfaces. 2016, 8, 18684–18692.
20. A. H. Liang*, G. Huang, S. Dong, X. Y. Zheng, J. Zhu, Z. P. Wang, W. J. Wu, J. Zhang, F. Huang*. Novel Iridium Complexes as Yellow Phosphorescent Emitters for Single-Layer Yellow and White Polymer Light-Emitting Diodes. J. Mater. Chem. C. 2016, 4, 6626-6633.
19. H. K. Li, X. Y. Zheng, H. M. Su, J. W. Y. Lam, K. S. Wong, X. H. Huang, B. S. Li*, B. Z. Tang*. Synthesis, Optical Properties, and Helical Self-Assembly of a Bivaline-Containing Tetraphenylethene. Sci. Rep. 2016, 6, 19277-19285.
2015
18. H. Geng, X. Y. Zheng, Z. G. Shuai*, L. Y. Zhu, Y. P. Yi*. Understanding the Charge Transport and Polarities in Organic Donor-Acceptor Mixed-Stack Crystals: Molecular Insights from the Super-Exchange Couplings. Adv. Mater. 2015, 27, 1443-1449
2014
17. X. Y. Zheng, H. Geng, Y. P. Yi, Q. K. Li, Y. Q. Jiang, D. Wang*, Z. G. Shuai*. Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study. Adv. Funct. Mater. 2014, 24, 5531-5540 (selected as Frontispiece).
16. S. Feng#X. Y. Zheng# (co-first author), D. Wang, Y. Y. Gong, Q. T. Wang, H. T. Deng*. Systematic Analysis of Reactivities and Fragmentation of Glutathione and Its Isomer GluCysGlyJ. Phys. Chem. A. 2014, 118, 8222-8228.
15. Y. K. Qin, J. Zhang, X. Y. Zheng, H. Geng, G. Y. Zhao, W. Xu*, W. P. Hu, Z. G. Shuai*, D. B. Zhu*. Charge-Transfer Complex Crystal Based on Extended-π-Conjugated Acceptor and Sulfur-Bridged Annulene: Charge-Transfer Interaction and Remarkable High Ambipolar Transport Characteristics. Adv. Mater. 2014, 26, 4093-4099.
14. Y. Q. Jiang, H. Geng, W. Shi, Q. Peng, X. Y. Zheng, Z. G. Shuai*. Theoretical Prediction of Isotope Effects on Charge Transport in Organic Semiconductors. J. Phys. Chem. Lett. 2014, 5, 2267-2273.
13. J. H. Zhang, X. Y. Zheng, R. S. Jiang, Y. W. Yu, Y. J. Li*, H. B. Li, Q. K. Li, Z. G. Shuai, Y. L. Li*. A “Clicked” Porphyrin Cage with High Binding Affinity towards Fullerenes. RSC Adv. 2014, 4, 27389-27392.

2013
12. X. Y. Zheng, D. Wang*, Z. G. Shuai*. Coarse-grained Molecular Dynamics Simulations of Photoswitchable Assembly and Disassembly. Nanoscale. 2013, 5, 3681-3689.
11. X. Y. Zheng, Z. G. Shuai*, D. Wang*. Anion-Binding Properties of π-Electron Deficient Cavities in Bis(tetraoxacalix[2] arene[2]triazine): A Theoretical Study. J. Phys. Chem. A. 2013, 117, 3844-385.
10. K. Liu#X. Y. Zheng# (co-first author), A. Z. Samuel, S. G. Ramkumar, S. Ghosh, X. X. Tan, D. Wang, Z. G. Shuai, S. Ramakrishnan, D. S. Liu, X. Zhang*. Stretching Single Polymer Chains of Donor-Acceptor Foldamers: Towards the Quantitative Study on the Extent of Folding. Langmuir. 2013, 29, 14438-14443.

2012
9. X. Y. Zheng, D. Wang*, Z. G. Shuai, X. Zhang. Molecular Dynamics Simulations of the Supramolecular Assembly between an Azobenzene-Containing Surfactant and α-Cyclodextrin: Role of Photoisomerization. J. Phys. Chem. B. 2012, 116, 823-832.

2009-2011
8. X. Y. ZhengX. Y. Wang*, K. Q. Shen, Y. Miao, D., Ouyang. Density Functional Theory Study of Potassium Complexation of an Unsymmetrical 1,3-alternate Calix[4]-crown-5-N-azacrown-5 Bearing Two Different Crown  Rings. J. Mol. Model. 2011, 17, 2659-2668.
7. P. Shen*, Y. H. Tang, S. H. Jiang, H. J. Chen, X. Y. Zheng, X. Y. Wang, B. Zhao, S. T. Tan*. Efficient Triphenylamine-based Dyes Featuring Dual-role Carbazole, Fluorene and Spirobifluorene Moieties. Org. Electronics. 2011, 12, 125-135.
6. X. Y. Zheng, X. Y. Wang*, K. Q. Shen, N. Q. Wang, Y. M. Peng. Molecular Design of a “Molecular Syringe” Mimic for Metal Cations using a 1,3-alternate Calix[4]arene Cavity. J. Comput. Chem. 2010, 31, 2143-2156.
5. X. Y. Zheng, X. Y. Wang*, S. F. Yi, N. Q. Wang, Y. M. Peng. Density Functional Theory Study of 1,3-alternate-25,27-bis(1-methoxyethyl)-calix[4]arene-N-azacrown-5 and Their Complexes with Alkali Metal Cations: Na+, K+, Rb+. J. Comput. Chem. 2010, 31, 1458-1468.
4. X. Y. Zheng, X. Y. Wang*, S. F. Yi, N. Q. Wang, Y. M. Peng. Density Functional Theory Study of the Free and Tetraprotonated Spheroidal Macrotricyclic Ligands and the Complexes with Halide Anions: F, Cl, Br. J. Comput. Chem. 2010, 31, 871-881.
3. M. J. Zhu, F. Ge*, R. L. Zhu, X. Y. Wang, X. Y. Zheng. A DFT-based QSAR Study of the Toxicity of Quaternary Ammonium Compounds on Chlorella Vulgaris. Chemosphere. 2010, 80, 46-52.
2. H. J. Chen, H. Huang, X. W. Huang, J. N Clifford, A. Forneli, E. Palomares, X. Y. Zheng, L. P. Zheng, X. Y. Wang, P. Shen, B. Zhao, S. T. Tan*. High Molar Extinction Coefficient Branchlike Organic Dyes Containing Di(p-tolyl)phenylamine Donor for Dye-Sensitized Solar Cells Applications. J. Phys. Chem. C. 2010, 114, 3280-3286.
1. X. Y. Zheng, X. Y. Wang*, S. F. Yi, N. Q. Wang, Y. M. Peng. DFT Study of the Carbon- and Nitrogen-Pivot Lariat Crown Ethers and Their Complexes with Alkali Metal Cations: Na+, K+. J. Comput. Chem. 2009, 30, 2674-2683.