2025年

1.     Feng, R.; Zhang, I. Y.; Xu, X. A Cross-Entropy Corrected Hybrid Multiconfiguration Pair-Density Functional Theory for Complex Molecular Systems. Nat Commun2025, 16 (1), 235. https://doi.org/10.1038/s41467-024-55524-z


2.     Xiao, T.; Cheng, L.; Chen, Z.; Hu, Y.; Yao, X.; Shu, J.; Yuan, S.; Ma, Y.; Tang, C.; Huang, Z.; Shen, B.; Bao, W.; Xu, X.; Ge, B.; Sun, Z. Electrocatalytic Mapping of Metal Fatigue with Persistent Slip Bands. J. Am. Chem. Soc.2025, 147 (3), 2403–2410. https://doi.org/10.1021/jacs.4c12114


3.     Shi, W.; Shen, T.; Xing, C.; Sun, K.; Yan, Q.; Niu, W.; Yang, X.; Li, J.; Wei, C.; Wang, R.; Fu, S.; Yang, Y.; Xue, L.; Chen, J.; Cui, S.; Hu, X.; Xie, K.; Xu, X.; Duan, S.; Xu, Y.; Zhang, B. Ultrastable Supported Oxygen Evolution Electrocatalyst Formed by Ripening-Induced Embedding. Science2025, 387 (6735), 791–796. https://doi.org/10.1126/science.adr3149


4.     Chen, Z.; Liu, Z.; Xu, X. Clarifying the Methanol Synthesis Mechanism via CO2 Hydrogenation on the Cu(111) Surface: Insights from Accurate Doubly Hybrid Density Functionals. ACS Catal.2025, 15 (6), 5039–5045. https://doi.org/10.1021/acscatal.5c01099


5.     Geng, C.; Zeng, J.; Deng, X.; Xia, F.; Xu, X. Molecular Dynamics Investigation into the Stability of KRas and CRaf Multimeric Complexes. J. Phys. Chem. B2025, 129 (13), 3306–3316. https://doi.org/10.1021/acs.jpcb.4c08767


6.     Jiang, M.; Wang, Z.; Chen, Y.; Zhang, W.; Zhu, Z.; Yan, W.; Wu, J.; Xu, X. X2-PEC: A Neural Network Model Based on Atomic Pair Energy Corrections. Journal of Computational Chemistry2025, 46 (8), e70081. https://doi.org/10.1002/jcc.70081


7.     Liu, Z.; Chen, Z.; Xu, X. Hemilabile Coordination in Single-Atom Catalyst: A Strategy To Overcome the Limitation of the Scaling Relationship. J. Phys. Chem. Lett.2025, 16 (16), 4047–4056. https://doi.org/10.1021/acs.jpclett.5c00416


8.     Zeng, H.; Chen, Z.; Jiang, Q.; Zhong, Q.; Ji, Y.; Chen, Y.; Li, J.; Liu, C.; Zhang, R.; Tang, J.; Xiong, X.; Zhang, Z.; Chen, Z.; Dai, Y.; Li, C.; Chen, Y.; Zhao, D.; Li, X.; Zheng, T.; Xu, X.; Xia, C. Sustainable and Cost-Efficient Hydrogen Production Using Platinum Clusters at Minimal Loading. Nat Commun2025, 16 (1), 4314. https://doi.org/10.1038/s41467-025-59450-6


9.     Fang, Y.; Wang, B.; Liu, Z.; Chen, Z.; Li, M.; Xu, X. Beyond Equilibrated Structures: Sequential Lattice Oxygen Evolution Shapes Mars–van Krevelen Catalytic Oxidation on β-MnO2(110). ACS Catal.2025, 15 (11), 9940–9948. https://doi.org/10.1021/acscatal.5c00169


10.  Wang, S.; Xu, X. Pair-Density Functional Theory Based on the Spin-Projected Unrestricted Hartree–Fock Method. J. Chem. Theory Comput.2025, 21 (12), 5965–5972. https://doi.org/10.1021/acs.jctc.5c00392


11.  Zeng, J.; Li, L.; Sun, C.; Sheng, S.; Tan, Y.; Chen, J.; Xia, F.; Deng, X.; Xu, X. Structure-Based Discovery of Active Pan-KRas Inhibitors Targeting G12D Mutants by Enhanced Sampling Simulations. J. Phys. Chem. B2025, 129 (37), 9283–9292. https://doi.org/10.1021/acs.jpcb.5c01781


12.  Li, F.; Zhang, Y.; Xia, F.; Xu, X. Development of Shell-Space Electrostatic Potential Fitting Charges in a United-Atom Model for Amino Acids Simulations. J. Chem. Theory Comput.2025, 21 (23), 12149–12161. https://doi.org/10.1021/acs.jctc.5c01580


13.  Li, Z.; Gao, T.; Wang, S.; Bi, S.; Feng, R.; Zhu, Z.; Zhao, Y.; Yan, W.; Yu, L.; Gao, Q.; Lin, Z.; Wu, J.; Zhang, I. Y.; Xu, X. REST: Embracing the Rust Programming Language for Modern Electronic Structure Theory†. Chin. J. Chem. Phys.2025, 38 (6), 788–796. https://doi.org/10.1063/1674-0068/cjcp2510156


14.  Yan, W.; Lai, X.; Chen, Y.; Zhang, W.; Wu, J.; Xu, X. General Framework for Geometric Deep Learning on Tensorial Properties of Molecules and Crystals. J. Am. Chem. Soc.2025, 147 (51), 47044–47056. https://doi.org/10.1021/jacs.5c12428