► 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