► Igor Ying Zhang, Xin Xu*, Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation. J. Phys. Chem. Lett.​ 2019, 10, 2617-2623. DOI: 10.1021/acs.jpclett.9b00946

► Neil Qiang Su, Xin Xu*, Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory. J. Phys. Chem. Lett.​ 2019, 10, 2692-2699. DOI: 10.1021/acs.jpclett.9b01052

► Tonghao Shen, Xin Xu*, The XPK package: A comparison between the extended phenomenological kinetic (XPK) method and the conventional kinetic Monte Carlo (KMC) method. Chinese Journal of Chemical Physics 2019, 32, 143-150. DOI:10.1063/1674-0068/cjcp1901013

► Na Cao, Zheng Chen, Ketao Zang, Jie Xu, Jun Zhong, Jun Luo, Xin Xu*, Gengfeng Zheng*,  Doping strain induced bi-Ti(3+) pairs for efficient N2 activation and electrocatalytic fixation. Nat. Commun. 2019, 10, 2877. DOI:10.1038/s41467-019-10888-5

► He Wang, Tonghao Shen, Sai Duan, Zheng Chen, Xin Xu*, Bistable phenomena in CO oxidation on metal surfaces: An understanding from extended phenomenological kinetics (XPK) simulations. ACS Catalysis, 2019, 9, 11116-11124. DOI: 10.1021/acscatal.9b03407