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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
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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, 40:1
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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 Ca
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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 magne
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Neil Qiang Su, Zhenyu Zhu, Xin Xu*, Doubly hybrid density functionals that correctly describe both density and energy for atoms. Proceedings of the National Academy of Sciences of the United Sta
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Zhening Chen, Gang Fu, Igor Ying Zhang, Xin Xu*, Understanding the Nonplanarity in Aromatic Metallabenzenes: A sigma-Control Mechanism. Inorganic Chemistry 2018, 57, 9205-9214.
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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