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J. Yang, W. L. Ding, Q. S. Li*, Z. S. Li*. Theoretical study of non-fullerene acceptors using end-capped groups with different electron-withdrawing abilities toward efficient organic solar cells. J. Phys. Chem. Lett. 2022, 13, 916.
W. Y. Zhang, Q. S. Li*, Z. S. Li*. Atomistic mechanism of surface-defect passivation: toward stable and efficient perovskite solar cells. J. Phys. Chem. Lett. 2022, 13, 6686.
M. Y. Hao, D. Tan, W. J. Chi*, Z. S. Li*. A π-extended triphenylamine based dopant-free hole-transporting material for perovskite solar cells via heteroatom substitution. Phys. Chem. Chem. Phys. 2022, 24, 4635.
M. K. Liu, Q. S. Li*, Z. S. Li*. Theoretical insights into photo-induced isomerization mechanisms of phenylsulfinyl radical PhSO?. Phys. Chem. Chem. Phys. 2022, 24, 6266.
W. Y. Zhang, Q. S. Li*, Z. S. Li*. Molecular engineering in perovskite solar cells: a computational study on 2-mercaptopyridine derivatives as surface passivators against water. Adv. Mater. Interfaces 2022, 9, 2101881.
J. Yang, X. Wu, Q. S. Li*, Z. S. Li*. Boron-based non-fullerene small molecule acceptors via nitrogen substitution: a theoretical study. Mater. Adv. 2022, 3, 3229.
M. Y. Hao, W. J. Chi*, Z. S. Li*. Boron–nitrogen substituted planar cores: designing dopant-free hole-transporting materials for efficient perovskite solar cells. Nanoscale 2021, 13, 4241.
J. Yang, Q. S. Li*, Z. S. Li*. Theoretical design of asymmetric A-D1A'D2-A type non-fullerene acceptors for organic solar cells. Phys. Chem. Chem. Phys. 2021, 23, 12321.
F. F. Ma, X. Y. Zheng*, Z. S. Li*. Sequence-selective recognition of cationic amphipathic tripeptides with similar structures in aqueous solutions by cucurbit[7]uril. Phys. Chem. Chem. Phys. 2021, 23, 13724.
F. F. Ma, X. Y. Zheng*, J. Xie, Z. S. Li*. Sequence-dependent nanomolar binding of tripeptides containing N-terminal phenylalanine by cucurbit[7]uril: a theoretical study. J Mol. Liq. 2021, 328, 115479.
W. Y. Zhang, Q. S. Li*, Z. S. Li*. Understanding the surface passivation effects of Lewis base in perovskite solar cells. Appl. Surface Sci. 2021, 563, 150267.
B. C. Lu, X. Y. Zheng*, Z. S. Li*. Two-Dimensional lateral heterostructures of triphosphides: AlP3-GaP3 as a promising photocatalyst for water splitting. ACS Appl. Mater. Interfaces. 2020, 12, 53731.
R. Zhu, Q. S. Li*, Z. S. Li*. Molecular engineering of hexaazatriphenylene derivatives toward more efficient electron-transporting materials for inverted perovskite solar cell. ACS Appl. Mater. Interfaces. 2020, 12, 38222.
B. C. Lu, X. Y. Zheng*, Z. S. Li*. A promising photocatalyst of water splitting reaction with stable sandwiched P4O2/Black phosphorus heterostructure and high solar-to-hydrogen efficiency. Nanoscale 2020, 12, 6617.
J. Yang, Q. S. Li*, Z. S. Li*. End-capped group manipulation of indacenodithienothiophene-based non-fullerene small molecule acceptors for efficient organic solar cells. Nanoscale 2020, 12, 17795.
M. Y. Hao, W. J. Chi, C. Wang, Z. C. Xu*, Z. S. Li*, X. G. Liu*. Molecular origins of photoinduced backward intramolecular charge transfer. J. Phys. Chem. C 2020, 124, 16820.
M. Y. Hao, W. J. Chi*, Z. S. Li*. Positional effect of the triphenylamine group on the optical and charge-transfer properties of thiophene-based hole-transporting materials. Chem. Asian J. 2020, 15, 287.
J. Yang, X. L. Peng, Z. Z. Sun, S. Feng, W. L. Ding*, H. Y. He, Z. S. Li*. Understanding the effects of the co-sensitizing ratio on the surface potential, electron injection efficiency, and Forster resonance energy transfer. Phys. Chem. Chem. Phys. 2020, 12, 5568.
R. Zhu, Q. S. Li*, Z. S. Li*. Introducing pyridyl into electron transport materials plays a key role in improving electron mobility and interface properties for inverted perovskite solar cells. J. Mater. Chem. A 2019, 7, 16304.
B. C. Lu, X. Y. Zheng*, Z. S. Li*. Few-layer P4O2: a promising photocatalyst for water splitting. ACS Appl. Mater. Interfaces. 2019, 11, 10163.
R. Zhu, Q. S. Li*, Z. S. Li*. Nitrogen substitution improves the mobility and stability of electron transport materials for inverted perovskite solar cells. Nanoscale 2018, 10, 17873.
X. X. Ma, Z. S. Li*. The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation. Appl. Surface Sci. 2018, 428, 140.
Y. L. Wang, Q. S. Li*, Z. S. Li*. Effect of pi-bridge units on properties of A-π-D-π-A-type nonfullerene acceptors for organic solar cells. Phys. Chem. Chem. Phys. 2018, 20, 14200.
H. J. Zhang, H. Li, L. Liu, Y. Zhang, X. H. Zhang*, Z. S. Li*. The potential role of malonic acid in the atmospheric sulfuric acid-ammonia clusters formation. Chemosphere 2018, 203, 26.
X. X. Ma, Z. S. Li*. Substituting Cs for MA on the surface of MAPbI3 perovskite: a first-principles study. Comput. Mater Sci. 2018, 150, 411.
W. L. Ding, X. L. Peng, Z. Z. Sun, Z. S. Li*. Novel bifunctional aromatic linker utilized in CdSe quantum dots-sensitized solar cells: boosting the open-circuit voltage and electron injection J. Mater. Chem. A 2017, 5, 14319.
W. L. Ding, X. L. Peng, Z. Z. Sun, Z. S. Li*. The electron injection rate in CdSe quantum dots sensitized solar cells: From bifunctional linker and zinc oxide morphology Nanoscale 2017, 9, 16806.
W. J. Chi, D. Y. Zheng, X. F. Chen*, Z. S. Li*. Novel bifunctional aromatic linker utilized in CdSe quantum dots-sensitized solar cells: boosting the open-circuit voltage and electron injection J. Mater. Chem. C 2017, 5, 10055.
Y. L. Wang, Q. S. Li*, Z. S. Li*. Novel benzodithiophene-based polymer acceptors for efficient organic solar cells. Phys. Chem. Chem. Phys. 2017, 19, 23444.
P. P. Sun, Q. S. Li*, L. N. Yang, Z. S. Li*. Theoretical insights into a potential lead-free hybrid perovskite: substituting Pb2+ with Ge2+ Nanoscale 2016, 8, 1503.
W. J. Chi, Q. S. Li*, Z. S. Li*. Exploring the electrochemical properties of hole transport materials with spiro-cores for efficient perovskite solar cells from first-principles Nanoscale 2016, 8, 6146.
W. J. Chi, P. P. Sun, Z. S. Li*. A strategy to improve the efficiency of hole transporting materials: introduction of a highly symmetrical core Nanoscale 2016, 8, 17752.
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