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.
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.
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, Science Advances 2020, 6, eabb1219.
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)
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*, Electrocataly tic Reduction of CO2 to Ethylene and Ethanol through HHydrogen-assisted C−C Coupling over Fluorine-Modified Copper , Nature Catal. 2020, 3, 478.
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.
J.-J. Sun, J. Cheng*, Solid-to-Liquid Phase Transitions of Sub-Nanometer Clusters Enhance Chemical Transformation, Nature Commun. 2019, 10, 5400.
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.
J.-B. Le, M. Iannuzzi, A. Cuesta, J. Cheng*, Determining Potentials of Zero Charge of Metal Electrodes Versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics, Phys. Rev. Lett. 2017, 119, 016801.
J. Cheng*, J.-V. Vondele*, Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional, Phys. Rev. Lett. 2016, 116, 086402.
