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“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
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
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
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
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
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. Commun, 2025, 16, 3029. https://www.nature.com/articles/s41467-025-58111-y
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 2025, 129, 8, 2033–2040. https://pubs.acs.org/doi/10.1021/acs.jpca.4c08513
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
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
L. Wang. C Salguero, S.A. Lopez*, J. Li*
"Machine learning photodynamics uncover blocked non-radiative mechanisms in aggregation-induced emission",
Chem, 2024, 10, 2295–2230. https://doi.org/10.1016/j.chempr.2024.04.017
L. Wang, Z. Li, J. Li*
"Balancing Wigner sampling and geometry interpolation for deep neural networks learning photochemical reactions",
Artificial Intelligence Chemistry, 2023, 1, 100018. https://www.sciencedirect.com/science/article/pii/S2949747723000180
J. Li*, S. A. Lopez*,
"Machine learning accelerated photodynamics simulations",
Chem. Phys. Rev. 2023, 4, 031309. https://pubs.aip.org/aip/cpr/article/4/3/031309/2911431/Machine-learning-accelerated-photodynamics
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. https://pubs.acs.org/doi/10.1021/acs.joc.2c02758
J. Li, S. A. Lopez,
“A Look Inside the Black Box of Machine Learning Photodynamics Simulations”,
Acc. Chem. Res., 2022, 55, 1972–1984. https://pubs.acs.org/doi/10.1021/acs.accounts.2c00288
J. Li, S. A. Lopez,
“Excited-state distortions promote the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes”,
Chem. A Eur J. 2022, 28, e202200651. https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202200651
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. 2021, 143, 20166–20175. https://pubs.acs.org/doi/10.1021/jacs.1c07725
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., 2021, 12, 5302–5314. https://pubs.rsc.org/en/content/articlelanding/2021/sc/d0sc05610c
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
Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics https://github.com/mlcclab/PyRAI2MD-hiam