李竞白

  个人简介

博士，霍夫曼先进材料研究院副研究员。

2013年本科毕业于郑州大学，2019年在美国伊利诺伊理工大学获得博士学位，2019至2022年在美国东北大学开展博士后研究工作。2022年8月加入深圳职业技术大学霍夫曼先进材料研究院。发表学术论文60余篇，其中第一（共一）/通讯作者论文30余篇。包括Nature,Science,Nat. Energy,Nat. Mater., Nat. Synthesis, Nat. Commun, Chem, Acc. Chem. Res., J. Am. Chem. Soc.等国际知名学术期刊。主持国家自然科学基金青年项目C类和深圳市自然科学基金面上项目，参与深圳市重点产业研发计划等项目。研究成果入选中国光学十大进展（基础研究类）。主要研究方向为机器学习非绝热动力学方法研究及其在复杂体系光物理化学现象中的应用。同时关注人工智能辅助的计算化学与计算材料学方法，及其在钙钛矿光伏、电化学制氢与二氧化碳还原等新能源产业化中的基础应用研究。

课题组网站：https://www.x-mol.com/groups/hiam_mlcclab

 代表性论文

1. T. Miao, S. Liu*, X. Lei, Y. Zhong, W. Li, Q. Zhou, J. Wang, N. A. Emelianov, V. V. Ozerova, V. S. olshakova, W. Wang, Z. Zhou, Z. Zhu, L. Lu, Z. Chen, J. Ma, E. Xu, L. Wang, Y. Li, Z. Tan, S. Zheng, G. Liu, L. Guo, J. Li*, Y. Shen, P. A. Troshin*, S. M. Aldoshin, Z. Liu*, N-G. Park*, W. Chen*."An entropy-regulating molecular lock stabilizes formamidinium lead halide perovskite", Science, 2026, 392, 6799.

2. X. Lei, X. Luo, B. Xu, J. Li*, "Ultrafast dynamics of exciton localization in photochemically reactive molecular crystals", J. Chem. Phys. 2026, 164, 18451

3. F. J. Hernández, J. M. Cox, J. Li*, Steven Lopez, Rachel Crespo-Otero, "Understanding the photochemistry of a crystalline push–pull norbornadiene photoswitch", Chem. Sci. 2026, 17, 7157-7170.

4. Z. Liang, H. Xu, Z. Huang, X. Lei, J. Ye, Y. Zhang, P. Zhu, B. Liu, W. Chen, X. Wang, Y. Li, Y. Liao, S. Weng, Y. Tao, Y. Zhang, H. Zhang, F. Chen, J. Zeng, X. Cai, S. Lee, J. Dong, W. Liu, H. Zhou, H. Lin, L. Yang, G. Xu, Y. Ding, J. Sheng, J. Li*, S. Yang, B. Xu, Z. Xiao, T. Kirchartz, X. Pan, N. G. Park, “Suppression of PCBM dimer formation in inverted perovskite solar cells”, Nat. Mater. 2026, 25, 267–274

5. P. Zhu, Z. Liu, X. Lei, S. He, D. Wang, J. Zeng, L. Wang, F. Su, W. Peng, Z. Liang, Y. Sun, Z. Lei, Z. Li, H. Hsu, X. Pu, X. Wang, J. Li*, Y. Zhang, B. Xu, “Symmetry-driven engineering of long-range-ordered π–π stacking molecules for high-efficiency perovskite photovoltaics”, Nat. Synth, 2026, 4, 64–73

6. Q. Zhou, G. Huang, J. Wang, T. Miao, R. Chen, X. Lei, E. Xu, S. Liu, H. Zhu, Z. Tan, C. Shi, X. Liu, Q. Wang, J. Li*, Y. Chen, Q. Chen, Y. Shen, M. Sui, Y. Lu, Z. Liu, W. Chen, “Aromatic interaction-driven out-of-plane orientation for inverted perovskite solar cells with improved efficiency”, Nat Energy. 2025, 10, 1371–1381.

7. Li. W, J. Li*, “Modeling the Nonradiative Decay of Cyclooctatetrathiophene in Solution and Crystal Phases Using Machine Learning”, J. Chem. Theory Comput. 2025, 21, 9300–9308.

8. Z. Li, H. Fu. S. A. Lopez, J. Li*, “Machine learning photodynamics reveal intersystem-crossing-driven ladderdiene ring opening”, Chem. Sci., 2025,16, 13031-13041.

9. Z. Li, F. J. Hernandez, C. Salguero, S.A. Lopez, R. Crespo-Otero, J. Li*, “Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal”, Nat. Commun., 2025, 16, 1194.

10. C. Shi, J. Wang, X. Lei, Q. Zhou, W. Wang, Z. Yang, S. Liu, J. Zhang, H. Zhu, R. Chen, Y. Pan, Z. Tan, W. Liu, Z. Zhao, Z. Cai, X. Qin, Z. Zhao, J. Li*, Z. Liu, W. Chen, “Modulating competitive adsorption of hybrid self-assembled molecules for efficient wide-bandgap perovskite solar cells andtandems”, Nat. Commun., 2025, 16, 3029.

11. S. Liu, J. Li(共一), W. Xiao, R. Chen, Z. Sun, Y. Zhang, X. Lei, S. Hu, M Kober-Czerny, J. Wang, F. Ren, Q. Zhou, H. Raza, Y. Gau, Y. Ji, S. Li, H. Li, L. Qiu, W. Huang, Y. Zhao, B. Xu, Z. Liu, H. J. Snaith, N-G. Park, W. Chen, “Buried interface molecular hybrid for inverted perovskite solar cells”, Nature, 2024, 536-542.

12. L. Wang, C. Salguero, S.A. Lopez, J. Li*, "Machine learning photodynamics uncover blocked non-radiative mechanisms in aggregation-induced emission",Chem, 2024, 10, 2295–2310.

13. F. J. Hernandez, J. M. Cox, J. Li*, R. Crespo-Otero, S. A. Lopez, “Multiconfigurational Calculations and Photodynamics Describe Norbornadiene Photochemistry”, J. Org. Chem. 2023, 88, 5311−5320.