Zheng Chen, Zhangyun Liu, and Xin Xu,  Accurate descriptions of molecule-surface interactions in electrocatalytic CO2 reduction on the copper surfaces., Nature Communications. 2023, 14(1), 936, DOI 10.1038/s41467-023-36695-7 

Zheng Chen, Zhangyun Liu, and Xin Xu, Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO2 single-atom catalyst, Nature Communications. 2023, 14(1), 2512, DOI10.1038/s41467-023-38307-w

Chen, B.; Xu, X., Discriminating and understanding molecular crystal polymorphism. Journal of Computational Chemistry 2023, 44 (9), 969-979.

Duan, S.; Tian, G.; Xu, X., A General Framework of Scanning Tunneling Microscopy Based on Bardeen’s Approximation for Isolated Molecules. JACS Au 2023, 3 (1), 86-92.

Duan, S.; Xu, X., Accurate Simulations of Scanning Tunneling Microscope: Both Tip and Substrate States Matter. Journal of Physical Chemistry Letters 2023, 14 (29), 6726-6735.

Fang, Y.; Hu, R.; Ye, J.-Y.; Qu, H.; Zhou, Z.-Y.; Duan, S.; Tian, Z.-Q.; Xu, X., Revealing the interfacial water structure on a p-nitrobenzoic acid specifically adsorbed Au(111) surface. Chemical Science 2023, 14 (18), 4905-4912.

Ke, Z.; Weng, J.; Xu, X., Calculating <SUP>13</SUP>C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost. Journal of Computational Chemistry 2023, 44 (30), 2347-2357.

Li, F.; Zhang, Y.; Xia, F.; Xu, X., Development of multiscale ultra-coarse-grained models for the SARS-CoV-2 virion from cryo-electron microscopy data. Physical Chemistry Chemical Physics 2023, 25 (18), 12882-12890.

Li, X.; Niu, K.; Duan, S.; Tang, Y.; Hao, Z.; Xu, Z.; Ge, H.; Rosen, J.; Björk, J.; Zhang, H.; Xu, X.; Chi, L., Pyridinic Nitrogen Modification for Selective Acetylenic Homocoupling on Au(111). Journal of the American Chemical Society 2023, 145 (8), 4545-4552.

Liu, J.; Wan, J.; Ren, Y.; Shao, X.; Xu, X.; Rao, L., DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. Journal of Chemical Information and Modeling 2023, 63 (15), 4850-4863.

Niu, W.; Chen, Z.; Guo, W.; Mao, W.; Liu, Y.; Guo, Y.; Chen, J.; Huang, R.; Kang, L.; Ma, Y.; Yan, Q.; Ye, J.; Cui, C.; Zhang, L.; Wang, P.; Xu, X.; Zhang, B., Pb-rich Cu grain boundary sites for selective CO-to-n-propanol electroconversion. Nature Communications 2023, 14 (1), 4882

Qu, H.; Tong, T.; Lei, Z.; Shi, P.; Yang, L.; Cao, X.; Gao, Y.; Hou, Z.; Xu, X.; Tian, Z., Exploring the theoretical foundation of molecular assembly: current status and opportunities. Scientia Sinica Chimica 2023, 53 (2), 145-173.

Wu, A.; Ye, Q.; Zhuang, X.; Chen, Q.; Zhang, J.; Wu, J.; Xu, X., Elucidating Structures of Complex Organic Compounds Using a Machine Learning Model Based on the 13C NMR Chemical Shifts. Precision Chemistry 2023, 1 (1), 57-68.

Yang, Y.; Shen, T.; Xu, X., Understanding the Source of Error in First-Principles-Based Micro-Kinetic Modeling: Density Functional Theory Calculations Versus the Mean-Field Approximation. Journal of Physical Chemistry C 2023, 127 (20), 9631-9639.

Zeng, G.; Wu, J.; Shen, L.; Zheng, Q.; Chen, Z.-N.; Xu, X.; Tu, T., Modular Access to Quaternary α-Hydroxyl Acetates by Catalytic Cross-Coupling of Alcohols. ACS Catalysis 2023, 13 (3), 2061-2068.

Zhang, Y.; Ye, Z.; Li, C.; Chen, Q.; Aljuhani, W.; Huang, Y.; Xu, X.; Wu, C.; Bell, S. E. J.; Xu, Y., General approach to surface-accessible plasmonic Pickering emulsions for SERS sensing and interfacial catalysis. Nature Communications 2023, 14 (1), 1392.

Zhu, Z.; Xu, X., Focal-Point Analysis to Achieve Accurate CCSD(T) Data Set References for Static Polarizabilities. Journal of Chemical Theory and Computation 2023. 19 (11), 3112-3122.

Wu, Y.; Wang, Y.; Huang, D.; Ding, H.; Ren, Y.; Zhang, Y.; Yue, B.; He, H.; Ye, L. Direct Quantification of Oxygen Vacancy on the TiO2 Surface by 31P Solid-State NMR. Chem Catalysis 2023, 100556. https://doi.org/10.1016/j.checat.2023.100556.

Long, X.; Huang, R.; Li, Y.; Wang, J.; Zhang, M.; Zhang, I. Y. Understanding the Electro-Cocatalytic Peroxymonosulfate-Based Systems with BDD versus DSA Anodes: Radical versus Nonradical Dominated Degradation Mechanisms. Separation and Purification Technology 2023, 309, 123120. https://doi.org/10.1016/j.seppur.2023.123120.