► Chen, J.; Xu, X.; Xu, X.; Zhang, D. H.*, Communication: An accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks. J. Chem. Phys. 2013, 138 (22), 221104.
► Chen, J.; Xu, X.; Xu, X.; Zhang, D. H.*, A global potential energy surface for the H[sub 2] + OH <--> H[sub 2]O + H reaction using neural networks. J. Chem. Phys. 2013, 138 (15), 154301-8.
► Wang, X.; Duan, S.; Xu, X.*, Oxidation Mechanism of Si(111)-7 × 7 by Water: A Theoretical Study. J. Phys. Chem. C 2013, 117 (30), 15763-15772.
► Sun, M.; Zhang, I. Y.; Wu, A.; Xu, X.*, Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit. J. Chem. Phys. 2013, 138 (12), 124113-9.
► Rao, L.; Zhang, I. Y.; Guo, W.; Feng, L.; Meggers, E.; Xu, X. *, Nonfitting protein–ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors. J. Comput. Chem. 2013, 34 (19), 1636-1646.
► I. Y. Zhang and X. Xu*, Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional, J. Phys. Chem. Lett. 2013, 4 (10), 1669-1675.
► Su, N. Q.; Adamo, C.; Xu, X.*, A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0. J. Chem. Phys. 2013, 139 (17), 174106.
► 苏乃强, 徐昕*,XYG3 型双杂化密度泛函方法新进展:从能量到能量的解析梯度, 中国科学 化学 2013, 43 (12), 1761-1779
► Su, N. Q.; Zhang, I. Y.; Xu, X.*, Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. J. Comput. Chem. 2013, 34 (20), 1759-1774.
► N. Q. Su, X. Xu,* Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals, J. Phys. Chem. A, 2014, 119 (9), 1590–1599
► Wenping Guo, Carine Michel, Renate Schwiedernoch, Raphael Wischert, Xin Xu*, Philippe Sautet,* Formation of acrylates from ethylene and CO2 on Ni complexes: A mechanistic viewpoint from a hybrid DFT approach, Organometallics, 2014, 33 (22), 6369–6380
► Nai-Xia Lu, Jing-Cong Tao*, Xin Xu*, NO adsorption and transformation on the BaO surfaces from density functional theory calculations, Theor. Chem. Acc., 2014, 133:1565
► Igor Ying Zhang, Jun Jiang, Bin Gao, Xin Xu*, and Yi Luo*, ‘RRS-PBC: A molecular approach for periodic systems’, Science in China, 2014, 57, 1399-1404. (Special issue of Jean-Marie Andre’s 70th anniversary)
► N. Q. Su, W. T. Yang, P. Mori-Sánchez, X. Xu*, Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals, J. Phys. Chem. A, 2014, 118, 9201-9211.
► Shen, T.; Su, N. Q.; Wu, A. Xu, X.*, Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method. J. Comput. Chem. 2014, 35 (6), 467-478.
► Neil Qiang Su and Xin Xu* , Construction of a parameter-free doubly hybrid density functional from adiabatic connection. J. Chem. Phys., 2014, 140, 18A512