Book Chapters:
1. Wei Li,* Yalan She, and Oleg V. Prezhdo,* “Excited-state dynamics in metal halide perovskites: A theoretical perspective,” in Halide Perovskites for Photonics, edited by A. Vinattieri and Giacomo Giorgi (AIP Publishing, Melville, New York, 2021), pp. 6-1–6-54.
Peer-reviewed Articles：
33. Wei Li,* Ting Xue, Carlos Mora-Perez, Oleg V Prezhdo. Ab initio quantum dynamics of plasmonic charge carriers. Trends in Chemistry, 2023, doi: 10.1016/j.trechm.2023.02.010.
32. Pingzhi Zhang, Bojun Chang, Ting Xue, Rui-Xue Ding, Chuan-Jia Tong, Zhufeng Hou, Wei Li*. Mixed Sulfur/Selenium Anions Weaken Electron-Vibrational Interaction in Cu2ZnSn(S,Se)4 Photoabsorber. Journal of Physical Chemistry Letters, 2023, 14, 107.
31. Wei Li and Alexey V. Akimov,* How Good Is the Vibronic Hamiltonian Repetition Approach for Long-Time Nonadiabatic Molecular Dynamics? Journal of Physical Chemistry Letters. 2022, 13, 9688-9694.
30. Wei Wei,* Zeng-Xia Zhao, Baohui Xia, Wei Li.* Theoretical analysis of expanded porphyrins: Aromaticity, stability, and optoelectronic properties. Front. Chem., 2022, doi: 10.3389/fchem.2022.948632.
29. Mohammad Shakiba, Elizabeth Stippell, Wei Li, Alexey V. Akimov.* Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids. J. Chem. Theory Comput. 2022, 18, 9, 5157–5180.
28. Zhihai Liu, Lei Wang, XIaoyin Xie, Chongyang Xu, Jianfeng Tang,* Wei Li.* High-performance Ruddlesden–Popper two-dimensional perovskite solar cells via solution processed inorganic charge transport layers. Phys. Chem. Chem. Phys. 2022, 24, 15912-15919.
27. Juan Zhan, Jack Yang, Xiaoyin Xie,* Oleg V. Prezhdo,* Wei Li*. Interplay of structural fluctuations and charge carrier dynamics is key for high performance of hybrid lead halide perovskites. Inorg. Chem. Front. 2022, 9, 5549-5561
26. Pingzhi Zhang, Zhufeng Hou, Li Jiang,* Wissam Saidi, Oleg V. Prezhdo, Wei Li*. Anharmonicity Rationalizes the Temperature-driven Acceleration of Nonradiative Dynamics in Cu2ZnSnS4 Photo-asorbers. ACS Appl. Mater. Interfaces 2021, 13, 51, 61365-61373.
25. Yalan She, Zhufeng Hou,* Oleg V. Prezhdo,* Wei Li*. Identifying and Passivating Killer Defects in Pb-Free Double Cs2AgBiBr6 Perovskite. Journal of Physical Chemistry Letters. 2021, 13, 51, 61365-61373.
24. Wei Li,* Yalan She, Andrey S. Vasenko, Oleg V. Prezhdo*. Ab Initio Nonadiabatic Molecular Dynamics of Charge Carriers in Metal Halide Perovskites. Nanoscale, 2021,13, 10239-10265.
23. Wei Li,* Juan Zhan, Xiaorui Liu, Jianfeng Tang, Wanjian Yin,* Oleg V. Prezhdo*. Atomic Mechanism of Passivation of Halide Vacancies in Lead Halide Perovskites by Alkali Ions. Chemistry of Materials, 2021, 33, 1285-1292
22. Zhi Chen, Ziyao Liu, Juan Zhan, Yalan She, Pingzhi Zhang, Wei Wei, Chang Peng, Wei Li,* Jianfeng Tang*. Resolving the Mechanism of Oxygen Vacancy Mediated Nonradiative Charge Recombination in Monoclinic Bismuth Vanadate. Chemical Physics Letters, 2021, 11, 10354-10361
21. Zhi Chen, Ping-Zhi Zhang, Yu Zhou, Xingming Zhang, Xiaorui Liu, Zhufeng Hou, Jianfeng Tang,* and Wei Li*. Elucidating the Influence of Sulfur Vacancies on Nonradiative Recombination Dynamics in Cu2ZnSnS4 Solar Absorbers. Journal of Physical Chemistry Letters, 2020, 11, 10354-10361.
20. Wei Wei, Wenhui Ren, Wei Jian, Baohui Xia, Hongxing Zhang, Fuquan Bai,* Wei Li*. Stability, Aromaticity, and Photophysical Behaviors of Macrocyclic Molecules: A Theoretical Analysis. Frontiers in Chemistry, 2020, 8, 776.
19. Wei Li,* Zhi Chen, Jianfeng Tang, Oleg V. Prezhdo*. Anti-Correlation Between Band-Gap and Carrier Lifetime in Lead Halide Perovskites under Compression Rationalized by Ab Initio Quantum Dynamics. Chemistry of Materials, 2020, 32 (11), 4707–4715.
18. Wei Li, Andrey S. Vasenko, Jianfeng Tang,* Oleg V. Prezhdo*. Anharmonicity Extends Carrier Lifetimes in Lead Halide Perovskites at Elevated Temperatures. Journal of Physical Chemistry Letters, 2019, 10 (13), 3788-3804.
17. Wei Li, Xu Zhang, Gang Lu*. Unraveling Photoexcitation Dynamics at “Dots-in-a-Perovskite” Heterojunctions from First-Principles. Journal of Materials Chemistry A, 2019, 7 (30), 18012-18019.
16. Wei Li, Wenhui Ren, Zhi Chen, Teng-Fei Lu*, Lei Deng, Jianfeng Tang, Xingming Zhang*, Liang Wang*, Fu-Quan Bai. Theoretical design of porphyrin dyes with electron-deficit heterocycles towards near-IR light sensitization in dye-sensitized solar cells. Solar Energy, 2019, 188, 742-749.
15. Wei Li*, Run Long*, Jianfeng Tang*, Oleg V. Prezhdo*. Influence of Defects on the Excited State Dynamics in Lead Halide Perovskites: Time-domain Ab Initio Studies (Journal Cover), Journal of Physical Chemistry Letters, 2019, 10 (13), 3788-3804.
14. Wei Li, Yi-Yang Sun, Zhaohui Zhou, Linqiu Li, Jianfeng Tang*, Oleg V. Prezhdo*. Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy. Journal of American Chemical Society, 2018, 140 (46), 15753-15763.
13. Wei Li*, Jianfeng Tang, David Casanova, Oleg V. Prezhdo*. Time-Domain Ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite. ACS Energy Letters, 2018, 3 (11), 2713-2720.
12. Wei Li, Liujiang Zhou, Oleg V. Prezhdo*, Alexey V. Akimov*. Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites. ACS Energy Letters. 2018, 3 (9), 2159-2166.
11. Wei Li*, Run Long, Zhufeng Hou, Jianfeng Tang, Oleg V. Prezhdo*. Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis. Journal of Physical Chemistry Letters, 2018, 9, 4006-4013.
10. Wei Li*, Teng-Fei Lu, Wen-Hui Ren, Lei Deng, Xingming Zhang, Liang Wang, Jianfeng Tang*, Aleksey E. Kuznetsov*. Influence of Exciton-Delocalizing Ligands on the Structural, Electronic, and Spectral Features of the Cd33S33 Quantum Dot: Insights from Computational Studies. Journal of Materials Chemistry C, 2018, 6, 8751-8761.
9. Teng-Fei Lu, Wei Li*, Hong-Xing Zhang*. Rational design of metal-free organic D-π-A dyes in dye-sensitized solar cells: Insight from density functional theory (DFT) and time-dependent DFT (TD-DFT) investigations. Organic Electronics, 2018, 59, 131-139.
8. Teng-Fei Lu, Wei Li*, Jie Chen, Jianfeng Tang, Fu-Quan Bai, Hong-Xing Zhang*. Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations. Electrochimica Acta, 2018, 283, 1798-1805.
7. Wei Li, Jin Liu, Fu-Quan Bai, Hong-Xing Zhang*, Oleg V. Prezhdo*. Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study. ACS Energy Letters, 2017, 2 (6), 1270-1278.
6. Teng-Fei Lu, Wei Li*, Fu-Quan Bai, Ran Jia, Jie Chen*, Hong-Xing Zhang*. Anionic Ancillary Ligands in Cyclometalated Ru (II) Complexes Sensitizers Improves the Photovoltaic Efficiency of Dye-sensitized Solar Cells: Insights from Theoretical Investigations. Journal of Materials Chemistry A, 2017, 5, 15567-15577.
5. Wei Li, Fu-Quan Bai*, Jie Chen, Jian Wang, Hong-Xing Zhang*. Planar amine-based dye features the rigidified O-bridged dithiophene π-spacer: A potential high-efficiency sensitizer for dye-sensitized solar cells application. Journal of Power Sources, 2015, 275, 207-216.
4. Wei Li, Luis GC Rego, Fu-Quan Bai*, Jian Wang, Ran Jia, Li-Ming Xie, Hong-Xing Zhang*. What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells? Insights from Theoretical Investigation. Journal of Physical Chemistry Letters, 2014, 5 (22), 3992-3999.
3. Wei Li, Jian Wang, Jie Chen, Fu-Quan Bai*, Hong-Xing Zhang*. Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying dithiophene. Physical Chemistry Chemical Physics, 2014, 16, 9458-9468.
2. Wei Li, Luis GC Rego, Fu-Quan Bai*, Chui-Peng Kong, Hong-Xing Zhang*. Theoretical investigation of the adsorption, IR, and electron injection of hydroxamate anchor at the TiO2 anatase (1 0 1) surface. Rsc Advances, 2014, 4, 19690-19693.
1. Wei Li, Jian Wang, Jie Chen, Fu-Quan Bai, Hong-Xing Zhang*. Theoretical investigation of triphenylamine-based sensitizers with different π-spacers for DSSC. Spectrochimica acta. Part A, 2014, 118, 1144-1151.
