精细化工

计算电化学；理论催化；机器学习；自主发现

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.