► Dongxia Ma, Congjie Zhang*, Zhe-Ning Chen and Xin Xu*, Rational design of model Pd(II)-catalysts for C–H activation involving ligands with charge-shift bonding characteristics, Phys. Chem. Chem. Phys., 2017, 19, 2417

► Neil Qiang Su and Xin Xu*, When does a functional correctly describe both the structure and the energy of the transition state? J. Mol. Model., 2017, 23, 65

► Neil Qiang Su and Xin Xu*, Development of New Density Functional Approximations, Annu. Rev. Phys. Chem. 2017. 68:8.1–8.28

► Jun Chen, Neil Qiang Su, Xin Xu,* and Dong H. Zhang*, Accurate Potential Energy Surfaces for Hydrogen Abstraction Reactions: A Benchmark Study on the XYG3 Doubly Hybrid Density Functional, J. Comput. Chem., 2017, 38: 2326–2334