1.        Wang, Z.; Zhang, W.; Jiang, M.; Chen, Y.; Zhu, Z.; Yan, W.; Wu, J.; Xu, X. X2-GNN: A Physical Message Passing Neural Network with Natural Generalization Ability to Large and Complex Molecules. J. Phys. Chem. Lett. 2024, 12501–12512. https://doi.org/10.1021/acs.jpclett.4c03214.

2.        Ding, C.; Shen, T.; Xu, X. Understanding and Predicting the Reactivity and Selectivity for Formic Acid Decomposition on Au Nanoparticles. J. Phys. Chem. C 2024, 128 (49), 20895–20904. https://doi.org/10.1021/acs.jpcc.4c06681.

3.        Chen, Y.; Yan, W.; Wang, Z.; Wu, J.; Xu, X. Constructing Accurate and Efficient General-Purpose Atomistic Machine Learning Model with Transferable Accuracy for Quantum Chemistry. J. Chem. Theory Comput. 2024, 20 (21), 9500–9511. https://doi.org/10.1021/acs.jctc.4c01151.

4.        Wang, Y.; Zhang, I. Y.; Xu, X. How Accurate Can KOHN‐SHAM Density Functional Be for Both Main‐group and Transition Metal Reactions. J. Comput. Chem. 2024, jcc.27488. https://doi.org/10.1002/jcc.27488.

5.        Wang, Y.; Lin, Z.; Ouyang, R.; Jiang, B.; Zhang, I. Y.; Xu, X. Toward Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn–Sham Density Functional Theory. JACS Au 2024, 4 (8), 3205–3216. https://doi.org/10.1021/jacsau.4c00488.

6.        Weng, J.; Zhang, I. Y.; Xu, X. Identification of Active Sites on Boron-Doped Graphitic Carbon Nitride as a Metal-Free Single-Atom Photoelectrocatalyst for the Nitrogen Reduction Reaction. J. Phys. Chem. C 2024, 128 (33), 13799–13806. https://doi.org/10.1021/acs.jpcc.4c02934.

7.        Xu, Q.; Yang, M.; Ji, J.; Weng, J.; Wang, W.; Xu, X. Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered P53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis. J. Chem. Inf. Model 2024, 64 (13), 5219–5231. https://doi.org/10.1021/acs.jcim.3c01833.

8.        Yang, Y.; Shen, T.; Xu, X. Understanding Supported Nanocatalysts under Operando Conditions through Systematic Kinetic Simulations. ACS Catal. 2024. https://doi.org/10.1021/acscatal.4c01567.

9.        Wu, A.; Chen, Q.; Feng, J.; Ye, J.; Xu, X. Accurate Structural Elucidation of Samoquasine A and an Unknown Homologue Using a Computation-Based Machine Learning Protocol. J. Phys. Chem. A 2024, 128 (24), 4830–4837. https://doi.org/10.1021/acs.jpca.4c02916.

10.    Hu, F.; Wang, Y.; Zeng, J.; Deng, X.; Xia, F.; Xu, X. Unveiling the State Transition Mechanisms of Ras Proteins through Enhanced Sampling and QM/MM Simulations. J. Phys. Chem. B 2024, 128 (6), 1418–1427. https://doi.org/10.1021/acs.jpcb.3c07666.

11.    Sun, S.; Chen, Z.; Xu, Y.; Wang, Y.; Zhang, Y.; Dejoie, C.; Xu, S.; Xu, X.; Wu, C. Potassium-Promoted Limestone for Preferential Direct Hydrogenation of Carbonates in Integrated CO2 Capture and Utilization. JACS Au 2024, 4 (1), 72–79. https://doi.org/10.1021/jacsau.3c00403.