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 Catal., 2019, 9, 11116-11124. DOI: 10.1021/acscatal.9b03407.
Ruicong Wang, Kun Lan, Zheng Chen, Xingmiao Zhang, Chin-Te Hung, Wei Zhang, Changyao Wang, Shuai Wang, Aibing Chen, Wei Li*, Xin Xu, Dongyuan Zhao*, ‘Janus Mesoporous Sensor Devices for Simultaneous Multivariable Gases Detection’, Matter, 2019, 1, 1274-1284. DOI: 10.1016/j.matt.2019.07.004.
Na Cao, Zheng Chen, Ketao Zang, Jun Zhong, Jun Luo*, Xin Xu*, Gengfeng Zheng*, ‘Doping Strain Induced bi-Ti3+ Pairs for Efficient N2 Activation and Electrocatalytic Fixation’, Nat. Commun., 2019, 10, 2877. DOI: 10.1038/s41467-019-10888-5.
Lin Wei, Bo Chi, Yanliang Ren, Li Rao*, Jue Wu, Huan Shang, Jiaqi Liu, Yiting Xiao, Minghui Ma, Xin Xu*, Jian Wan*, ‘Conformation Search Across Multiple-Level Potential-Energy-Surfaces (CSAMP): A Strategy for Accurate Prediction of Protein-Ligand Binding Structures’, J. Chem. Theory Compt., 2019, 15, 4264. DOI: 10.1021/acs.jctc.8b01150.
陈征，徐昕*，“原位条件下理论模拟催化过程的挑战”，《催化与表界面化学学科前沿与发展战略》，《催化学报》（特刊），2019，S158-S164 (invited contribution).
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.
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(10), 2617−2623. DOI: 10.1021/acs.jpclett.9b00946.
Tonghao Shen, Xin Xu*, ‘The XPK Package: A Comparison Between the Extended Phenomenological Kinetic (XPK) Method and the Conventional Kinetic Monte Carlo (KMC) Method’, Chin. J. Chem. Phys., 2019, 32(1), 143-150. DOI: 10.1063/1674-0068/cjcp1901013. (invited contribution)
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., 2019, 40, 1113-1122. DOI: 10.1002/jcc.25726.
