25. Wang, W.*; Li, C.; Wang, W.; Qiu, Y.; Liu, H.*; Lu, J.; Zhan, Y.; Yan, L.; Ding, Y.* Modular Synthesis of Triphenylphosphine-Derived Cage Ligands for Rhodium-Catalyzed Hydroformylation Applications. Dalton Trans. 2025, 54, 207.
24. He, Y.; Yin, L.; Liu, H.* Molecular Design of N-Type Organic Semiconductors with Ultralow Electron Reorganization Energies. J. Phys. Chem. Lett. 2024, 15, 12083.
23. Zhang, Y.; Zhu, R.; Zhong, J.; Quan, Z.; Zhu, Y.; Yang, J.*; Liang, P.*; Lee, J. Y.; Liu, H.* Ozone Decomposition on Transition-Metal-Atom Anchored Graphdiyne: Insights from Computation and Experiment. J. Colloid Interf. Sci. 2024, 668, 77.
22. Yin, L.; Zhou, R.; Lv, Y.; Wang, W.; Zhang, H.; Liu, H.* Exploring a Substitution Strategy to Ethylene Oxide for CO2 Sequestration and Catalytic Conversion: A Theoretical Study. ACS Omega 2023, 8, 45645.
21. Liu, Z.; Wang, W.; Liao, H.; Lin, R.; He, X.; Zheng, C.; Guo, C.; Liu, H.*; Feng, H. T.; Chen, M.* Engineering Isomeric AIEgens Containing Tetraphenylpyrazine for Dual Memory Storage. Chem. Biomed. Imaging 2024, 2, 117.
20. Wang, W.; He, Y.; Tu, L.; Liu, H.* Electric-Field Effects on the Internal Charge Reorganization Energies of Crystalline Organic Semiconductors. J. Phys. Chem. Lett. 2023, 14, 10233.
19. Xu, C.*; Liu, H.; Wang, D.; Li, D.; Zhang, Y.; Liu, X.; Huang, J.; Wu, S.; Fan, D.; Liu, H.*; Pan, H.* Molten-Salt Assisted Synthesis of Polymeric Carbon Nitride-Based Photocatalyst for Enhanced Photocatalytic Activity under Green Light Irradiation. Appl. Catal. B-Environ. 2023, 334, 122835.
18. Wang, J.; Zhang, Y.; Wang, W.; Yin, L.; Xie, M.; Lee, J. Y.; Shi, Hu.; Liu, H.* How Does Molecular Diameter Correlate with the Penetration Barrier of Small Gas Molecules on Porous Carbon-Based Monolayer Membranes? J. Phys. Chem. A. 2023, 127, 517.
17. Tu, L.; Liu, H.* Is a Single Molecule Sufficient to Determine the Internal Charge Trapping Energy in Crystalline Organic Semiconductors? J. Phys. Chem. Lett. 2021, 12, 12269.
16. Zhang, H.; Lee, J. Y.; Liu, H.* Ozone Decomposition on Defective Graphene: Insights from Modeling. J. Phys. Chem. C 2021, 125, 10948.
15. Wang, W.; Li, C.; Zhang, H.; Zhang, J.; Lu, L.; Jiang, Z.; Cui, L.; Liu, H.*; Yan, L.*; Ding, Y.* Enhancing the Activity, Selectivity, and Recyclability of Rh/PPh3System-Catalyzed Hydroformylation Reactions through the Development of a PPh3-Derived Quasi-Porous Organic Cage as a Ligand. Chinese. J. Catal. 2021, 42, 1216.
14. Xie, W.; Huang, W.; Tu, L.; Shi, H.; Liu, H.* Design of One-Dimensional Organic Semiconductors with High Intrinsic Electron Mobilities: Lessons from Computation. J. Mater. Chem. C 2021, 9, 3620.
13. Cao, L.†; Liu, H.†; Xie, W.; Jiao, S.; Wu, X.; Yuan, K.; Zhou, X.; Yang, M.; Guan, Y.; Cai, H.; Lai, Z.; Chen, J.; Zhou, H.* Real-Time Monitoring of Aristolochic Acid I Reduction Process Using Surface-Enhanced Raman Spectroscopy with DFT Simulation. Biosens. Bioelectron. 2021, 179, 113061.
12. Huang, W.; Xie, W.; Huang, H.; Zhang, H.; Liu, H.* Designing Organic Semiconductors with Ultrasmall Reorganization Energies: Insights from Molecular Symmetry, Aromaticity and Energy Gap. J. Phys. Chem. Lett. 2020, 11, 4548.
11. Huang, H.; Zhou, J.; Xie, M.; Liu, H.* Mechanistic Study on Graphene Oxidation by KMnO4 in Solution Phase and Resultant Carbon−Carbon Unzipping. J. Phys. Chem. C 2020, 124, 11165.
10. Huang, W.; Shi, H.; Liu, H.*; Corminboeuf, C.* The Influence of External Electric Fields on Charge Reorganization Energy in Organic Semiconductors. Chem. Commun. 2019, 55, 2384.
9. Zhan, X.; Huang, W.; Shi, H.; Liu, H.* Ambient Degradation of Perylene Diimide Based Organic Transistors: Hidden Role of Ozone and External Electric Field. J. Phys. Chem. C 2018, 122, 7067.
8. Zhan, X.; Shi, H.; Liu, H.*; Lee, J. Y.* Applying Strong External Electric Field to Thiophene-Based Oligomers: A Promising Approach to Upgrade Semiconducting Performance. J. Comput. Chem. 2017, 38, 304.
7. Liu, H.; Brémond, E.; Prlj, A.; Gonthier, J. F.; Corminboeuf, C.* Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer. J. Phys. Chem. Lett. 2014, 5, 2320.
6. Liu, H.; Kang, B.; Lee, J. Y.* Hidden Role of a Hydroxyl Group in Mediating the Oxygen Line Defect on a Graphene Surface. J. Phys. Chem. C 2013, 117, 17832.
5. Jun, E. J.†; Liu, H.†; Choi, J.; Lee, J. Y.*; Yoon, J.* New Fluorescent Receptor Composed of Two Imidazoliums, Two Pyrenes and a Boronic Acid for the Recognition of DOPAC. Sensor. Actuat. B-Chem. 2013, 176, 611.
4. Liu, H.; Lee, J. Y.* Electric Field Assisted Oxygen Removal from the Basal Plane of the Graphitic Material. J. Comput. Chem. 2013, 34, 305.
3. Liu, H.; Lee, J. Y.* Electric Field Effects on the Adsorption of CO on a Graphene Nanodot and the Healing Mechanism of a Vacancy in a Graphene Nanodot. J. Phys. Chem. C 2012, 116, 3034.
2. Liu, H.; Mu, J. L.; Lee, J. Y.* Charge Transport Properties of Stacking Bisindenoanthrazolines: DFT Studies. J. Phys. Chem. B 2011, 115, 8409.
1. Liu, H.; Kang, S. W.; Lee, J. Y.* Electronic Structures and Charge Transport of Stacked Annelated β-Trithiophenes. J. Phys. Chem. B 2011, 115, 5113.
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