个人简介
国家级青年人才，教授，博士生导师。聚焦“分子组装结构、动力学与发光机制”的理论研究，至今共发表SCI论文百余篇，引用5100余次，H因子37，包括Proc. Natl. Acad. Sci. U.S.A.，J. Am. Chem. Soc.，Angew. Chem. Int. Ed.，Nat. Commun.，Chem. Sci.，J. Phys. Chem. Lett.，J. Chem. Theory Comput.等。主持国家自然科学青年基金项目（B类）（原优秀青年科学基金）、国家自然科学基金面上/青年基金项目、北京市自然科学基金、国家人社部高端外国专家项目等。
担任中国化学会理论化学专业委员会青年委员；《Surfaces and Interfaces》副主编,《Aggregate》青年编委,《Smart Molecules》青年编委,《Luminescence》青年编委等。
荣获第十五届中国化学会唐敖庆理论化学青年奖；清华大学优秀博士学位论文;《Aggregate》新锐科学家；“师缘·北理”庆祝第41个教师节暨教师表彰大会优秀人才类奖；太阳集团网址8722优秀硕士学位论文指导教师。
课题组链接：https://www.x-mol.com/groups/zheng_xiaoyan
研究领域和方向
发展分子组装动力学网络模型
手性组装动力学与圆偏振发光机制
聚集体激发态过程多尺度模拟
人工智能赋能光功能材料设计
教育背景
2014年 清华大学 博士
2014年-2018年 香港科技大学 博士后
工作履历
2018年4月-2022年7月 太阳集团网址8722，预聘助理教授
2022年7月-2025年8月 太阳集团网址8722，长聘副教授
2025年8月-至今 太阳集团网址8722，教授
研究成果
主持项目情况：
国家自然科学青年基金项目（B类）（原优秀青年科学基金），主持，2026/01-2028/12
国家自然科学基金面上项目，主持，2022/01-2025/12
国家自然科学基金青年项目，主持，2019/01-2021/12
国家人社部高端外国专家项目，主持，2024/01-2025/12
北京市自然科学基金面上项目，主持，2022/01-2024/12
河北省自然科学基金面上项目，主持，2025/01-2027/12
太阳集团网址8722科技创新计划原创基础前沿交叉学科创新专项计划项目，主持，2022/01-2023.12
太阳集团网址8722科技创新计划科研基地科技支撑专项计划，主持，2024/01-2024/12
太阳集团网址8722科技创新计划科研基地科技支撑专项计划，主持，2025/01-2025/12
发表文章情况：
1. Y. Zeng,∥ J. M. Qu,∥ G. H. Wu, Y. Y. Zhao, J. M. Hao, Y. P. Dong, Z. S. Li, J. B. Shi*, J. S. Francisco*, X. Y. Zheng*. Two Key Descriptors for Designing Second Near-Infrared Dyes and Experimental Validation. J. Am. Chem. Soc., 2024, 146, 14, 9888.
2. Y. J. Wang, C. Li*, X. Y. Zheng*. Markov State Models Reveal How Folding Kinetics Influence Absorption Spectra of Foldamers. J. Chem. Theory Comput. 2024, 20(13), 5396.
3. J. F. Yang, J. K. Lv, Y. Jiao, X. Y. Zheng*, Q. Peng*. Size-dependent Stability and Luminescence Property in Organic Aggregates. Aggregate 2025, e70029.
4. X. Y. Zheng, Q. Peng*. Multiscale Simulations and Property Predictions for Organic Luminescent Aggregates. WIREs Comput. Mol. Sci., 2025, 15, e70021.
5. 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.
6. Y. F. Shi, Y. Zeng, P. Kucheryavy, X. D. Yin, K. Zhang, K, G. Y. Meng, J. F. Chen, Q. Zhu, N. Wang, X. Y. Zheng*, F. Jäkle*, P. K. Chen*, Dynamic B/N Lewis Pairs: Insights into the Structural Variations and Photochromism via Light-Induced Fluorescence to Phosphorescence Switching. Angew. Chem. Int. Ed., 2022, 61, e202213615.
7. 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.
8. H. Q. Gao, Xingchen Duan, Di Jiao, Yi Zeng, Xiaoyan Zheng*, Jingtian Zhang, Hanlin Ou, Ji Qi*, Dan 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, 2-11.
9. 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.
10. Z. 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.
11. 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.
12. Z. 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.
13. H. 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.
14. J. Y. Zhao, Y. Zeng, X. Y. Zheng*, Conformational Flexibility-Controlled Piezochromic Behavior of Organic Fluorophores, Chem. Mater. 2022, 34, 10711.
15. 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,* 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.
16. 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.
17. Y. L. Ning, J. F. Yang, H. Si, H. Z. Wu, A. J. Qin,* X. Y. Zheng*, 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.
18. 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.