陈爱喜，汪宏，段赛，张海明*，徐昕，迟力峰*，电势诱导的N-异丁酰基-L-半胱氨酸分子在金（111）表面的相转变, Acta Phys.-Chim. Sin., 2017, 33(5) 1010-1016. DOI: 10.3866/PKU.WHXB201702102.

Jun Chen, Neil Qiang Su, Xin Xu*, 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(27) 2326-2334. DOI: 10.1002/jcc.24886.

Neil Qiang Su, Xin Xu*, ‘Development of New DFT Functionals’, Annu. Rev. Phys. Chem., 2017, 68, 155-182. DOI: 10.1146/annurev- physchem-052516-044835 (invited contribution)

Neil Qiang Su, Pascal Pernot, Xin Xu, Andreas Savin*, ‘When Does a Functional Correctly Describe Both the Structure and the Energy of the Transition State?’, J. Mol. Model., 2017, 23, 65. DOI: 10.1007/s00894-017-3229-8. (invited contribution)

Dongxia Ma, Congjie Zhang*, Zhening Chen, 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(3), 2417-2424. DOI: 10.1039/C6CP06215F.