Fangfang Li, Changwu Dong, Jun Chen, Jiaxing Liu, Fengyan Wang*, Xin Xu*, ‘The Harpooning Mechanism as Evidenced in the Oxidation Reaction of the Al Atom’, Chem. Sci., 2018, 9, 488-494. DOI: 10.1039/C7SC03314A.

Neil Qiang Su, Zhenyu Zhu, Xin Xu*, ‘Doubly Hybrid Density Functionals That Correctly Describe Both Density and Energy for Atoms’, Proc. Natl. Acad. Sci. U.S.A., 2018, 115(10), 2287-2292. DOI: 10.1073/pnas.1713047115.

Zheng Chen, He Wang, Neil Qiang Su, Sai Duan, Tonghao Shen, Xin Xu*, ‘Beyond the Mean-Field Microkinetics: Towards the Accurate and Efficient Theoretical Modelling in Heterogeneous Catalysis’, ACS Catal., 2018, 8, 5816-5826. DOI: 10.1021/acscatal.8b00943.

Yifei Wang, Zheng Chen, Peng Han, Yonghua Du,Xin Xu*, Gengfeng Zheng*, ‘Multiple Oxygen Vacancy-Bound, Single-Atomic Cu-substituted CeO₂ for Selective CO₂ Electrocatalytic Reduction to CH₄’, ACS Catal., 2018, 8, 7113-7119. DOI: 10.1021/acscatal.8b01014.  

Zhening Chen, Gang Fu, Igor Ying Zhang, Xin Xu*, ‘A New Insight into the Nonplanarity in Aromatic Metallabenzenes’, Inorg.Chem., 2018, 57(15), 9205-9214. DOI: 10.1021/acs.inorgchem.8b01213.

Kangli Wang, Meng Sun, Deng Cui, 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) for Improved Efficiency’, J. Chem. Phys., 2018, 149, 184101. DOI: 10.1063/1.5041979.