2018

► Fangfang Li, Changwu Dong, Jun Chen, Jiaxing Liu, Fengyan Wang * and Xin Xu*, The harpooning mechanism as evidenced in the oxidation reaction of the Al atom, Chem. Sci., 2018, 9: 488-494

► Igor Ying Zhang, Jianming Wu, Xin Xu*, Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals. J. Comput. Chem. 2018, 40:1113-1122.

► Yifei Wang, Zheng Chen, Peng Han, Yonghua Du, Zhengxiang Gu, Xin Xu*,  Gengfeng Zheng*, Single-Atomic Cu with Multiple Oxygen Vacancies on Ceria for Electrocatalytic CO2 Reduction to CH4. ACS Catalysis 2018, 8, 7113-7119.

► Kangli Wang, Meng Sun, Deng Cui, Tonghao Shen, Anan Wu*, Xin Xu*, Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency. J. Chem. Phys., 2018, 149.

► Neil Qiang Su, Zhenyu Zhu, Xin Xu*, Doubly hybrid density functionals that correctly describe both density and energy for atoms. Proc. Natl. Acad. Sci. USA., 2018, 115, 2287-2292.

► Zhening Chen, Gang Fu, Igor Ying ZhangXin Xu*, Understanding the Nonplanarity in Aromatic Metallabenzenes: A sigma-Control Mechanism. Inorganic Chemistry 2018, 57, 9205-9214.

► Zheng Chen, He Wang, Neil Qiang Su, Sai Duan, Tonghao Shen, Xin Xu*, Beyond Mean-Field Microkinetics: Toward Accurate and Efficient Theoretical Modeling in Heterogeneous Catalysis. ACS Catalysis 2018, 8, 5816-5826.