20386
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成果及论文

  1. 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, in press, https://www.nature.com/articles/s41560-025-01882-x


  2. 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. 2025, in press, https://www.nature.com/articles/s41563-025-02368-7


  3. 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, 2025, in press, https://www.nature.com/articles/s44160-025-00896-3


  4. L. Wang, J. Li*
    "Modeling the Nonradiative Decay of Cyclooctatetrathiophene in Solution and Crystal Phases Using Machine Learning"
    J. Chem. Theory Comput.
    2025, in press, https://pubs.acs.org/doi/10.1021/acs.jctc.5c01136

  5. 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, https://pubs.rsc.org/en/content/articlelanding/2025/sc/d4sc07395a


  6. 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 and tandems”,
    Nat. Commun202516, 3029. https://www.nature.com/articles/s41467-025-58111-y

  7. H. Fu, Z. Li, Y. Zhao, J. Li*
    "Interplays between Functional Groups and Substitution Sites Modulate the Photophysics of the Bithiophenes"

    J Phys. Chem. A 2025129, 8, 2033–2040. https://pubs.acs.org/doi/10.1021/acs.jpca.4c08513


  8. Z. Li, F. J. Hernández, 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. https://doi.org/10.1038/s41467-025-56480-y

  9. S. Liu, J. Li (co-first author), et al. 
    "Buried interface molecular hybrid for inverted perovskite solar cells",
    Nature
     2024. 632, 536–542. 
    https://doi.org/10.1038/s41586-024-07723-3

  10. L. Wang. C Salguero, S.A. Lopez*, J. Li* 
    "Machine learning photodynamics uncover blocked non-radiative mechanisms in aggregation-induced emission",
    Chem2024, 10, 2295–2230. https://doi.org/10.1016/j.chempr.2024.04.017 

  11. L. Wang, Z. Li, J. Li* 
    "Balancing Wigner sampling and geometry interpolation for deep neural networks learning photochemical reactions",

    Artificial Intelligence Chemistry20231, 100018https://www.sciencedirect.com/science/article/pii/S2949747723000180


  12. J. Li*, S. A. Lopez*,
    "
    Machine learning accelerated photodynamics simulations",
    Chem. Phys. Rev. 20234, 031309. https://pubs.aip.org/aip/cpr/article/4/3/031309/2911431/Machine-learning-accelerated-photodynamics

  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. 202388, 5311–5320. https://pubs.acs.org/doi/10.1021/acs.joc.2c02758

  14. J. Li, S. A. Lopez,
    “A Look Inside the Black Box of Machine Learning Photodynamics Simulations”,
    Acc. Chem. Res., 202255, 1972–1984
    . https://pubs.acs.org/doi/10.1021/acs.accounts.2c00288

  15. J. Li, S. A. Lopez,
    “Excited-state distortions promote the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes”,
    Chem. A Eur J. 202228
    e202200651. https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202200651

  16. J. Li, R. Stein, D. M. Adrion, S. A. Lopez,
    “Machine-learning photodynamics simulations uncover the role of substituent effects on the photochemical formation of cubanes”,
    J. Am. Chem. Soc. 2021143, 20166–20175. https://pubs.acs.org/doi/10.1021/jacs.1c07725

  17. J. Li, P. Reiser, B. R. Boswell, A. Eberhard, N. Z. Burns, P. Frederich, S. A. Lopez,
    “Automatic Discovery of Photoisomerization Mechanisms with Nanosecond Machine Learning Photodynamics Simulations”,
    Chem. Sci.202112, 5302–5314. https://pubs.rsc.org/en/content/articlelanding/2021/sc/d0sc05610c

  18. J. Li, R. Stein, S. A. Lopez,
    “A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Toward Strained 1,3-Dihalogenated Bicyclobutanes”,
    J. Org. Chem., 2021, 86, 4061–4070. https://pubs.acs.org/doi/10.1021/acs.joc.0c02905

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