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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 Appr
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Neil Qiang Su, Xin Xu*, Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory. The Journal of Physical Chemistry Letters 2019, 1
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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
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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. Commu
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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 Cataly