- 1. J.-B. Le, A. Chen, L. Li, J.-F. Xiong, J.-G. Lan, Y.-P. Liu, M. Iannuzzi, J. Cheng*, Modeling Electrified Pt(111)‐Had/Water Interfaces from Ab Initio Molecular Dynamics, JACS Au, 2021, 1, 569. 
- 2. M. Lin#, X.-S. Liu#, Y.-X. Xiang, F. Wang, Y.-P. Liu, R.-Q. Fu, J. Cheng*, Y. Yang*, Unravelling the Fast Alkali‐Ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep‐Potential Molecular Dynamics Simulation, Angew. Chem. Int. Ed. 2021, 60, 2. 
- 3. J. Huang, L. Zhang, H. Wang, J. Zhao*, J. Cheng*, W. E.*, Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors, J. Chem. Phys. 2021, 154, 094703 (Editor’s Pick). 
- 4. J.-B. Le, Q.-Y. Fan, J.-Q. Li, J. Cheng*, Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface, Sci. Adv. 2020, 6, eabb1219. 
- 5. Y. Giret*, P. Guo, L.-F. Wang, J. Cheng*, Theoretical Study of Kinetics of Proton Coupled Electron Transfer in Photocatalysis, J. Chem. Phys. 2020, 152, 124705. (2020 Editor’s choice) 
- 6. W.-C. Ma#, S.-J. Xie#, T.-T. Liu#, Q.-Y. Fan, J.-Y. Ye, F.-F. Sun, Z. Jiang, Q.-H. Zhang*, J. Cheng*, Y. Wang*, Electrocatalytic Reduction of CO2 to Ethylene and Ethanol through HHydrogen-assisted C−C Coupling over Fluorine-Modified Copper, Nature Catal. 2020, 3, 478.  
- 7. C.-Y. Li, J.-B. Le, Y.-H. Wang, S. C., Z.-L. Yang, J.-F. Li*, J. Cheng*, Z.-Q. Tian, In Situ Probing Electrified Interfacial Water Structures at Atomically Flat Surfaces, Nature Mater. 2019, 18, 697.  
- 8. J.-J. Sun, J. Cheng*, Solid-to-Liquid Phase Transitions of Sub-Nanometer Clusters Enhance Chemical Transformation, Nature Commun. 2019, 10, 5400.  
- 9. X. Wu#, X. Fan#, S. Xie#, J. Lin, J. Cheng*, Q. Zhang*, L. Chen, Y. Wang*, Solar Energy-Driven Lignin-First Approach to Full Utilization of Lignocellulosic Biomass under Mild Conditions, Nature Catal. 2018, 1, 772. 
- 10. S. Xie#, Z. Shen#, J. Deng#, P. Guo#, Q. Zhang, H. Zhang, C. Ma, Z. Jiang, J. Cheng*, D. Deng*, Y. Wang*, Visible light-driven C-H activation and C–C coupling of methanol into ethylene glycol, Nature Commun., 2018, 9, 1181. 
- 11. J.-B. Le, M. Iannuzzi, A. Cuesta, J. Cheng*, Determining potentials of zero charge of metal vs standard hydrogen electrode from density functional theory based molecular dynamics, Phys. Rev. Lett., 2017, 119, 016801.  
- 12. J. Cheng*, J. VandeVondele*, Calculation of electrochemical energy levels in water using the random phase approximation and a double hybrid functional, Phys. Rev. Lett., 2016, 116, 086402.  
- 13. J.Cheng*, X. Liu, J. VandeVondele, M. Sulpizi, M. Sprik*, Redox potentials and acidity constants from density functional theory based molecular dynamics, Acc. Chem. Res., 2014, 47, 3522.  
- 14. J. Cheng*, X. Liu, J. A. Kattirtzi, J. VandeVondele, M. Sprik, Aligning electronic and protonic energy levels of proton coupled electron transfer in water oxidation on aqueous TiO2, Angew. Chem. Int. Ed., 2014, 53, 12046.  
- 15. Y.-K. Lv, J. Cheng*, A. Steiner, L. Gan, D. S. Wright*, Dipole-induced Band Gap Reduction in an Inorganic Cage, Angew. Chem. Int. Ed., 2014, 126, 1965. -