A List of Recently Published Articles
26. ReaxFF Molecular Dynamic Simulations of ZnO Nanocluster and Films in H2 Atmosphere 
Zhang Sheng'en, Cheng Feng, He Xiang, Chen Zhao-Xu* J. Phys. Chem. C 2017, 121(42), 23463-23470.
25. Nanotubular Gamma Alumina with High-Energy External Surfaces: Synthesis and High Performance for Catalysis
Cai Weimeng, Zhang Sheng'en, Ding Wei-Ping*, Chen Yi, Lei Yanhua, Chen Zhao-Xu*, Yang Weimin, Xie Zaiku, et al. ACS Catal. 2017, 7(6), 4083–4092.
24. The Lattice Kinetic Monte Carlo Simulation of Atomic Diffusion and Structural Transition for Gold
He Xiang, Cheng Feng, Chen Zhao-Xu*. Sci. Rep. 2016, 6, srep33128.
23. Where Does Methanol Lose Hydrogen to Trigger Steam Reforming? A Revisit of Methanol Dehydrogenation on the PdZn Alloy Model Obtained from
Kinetic Monte Carlo Simulations
Cheng Feng, Chen Zhao-Xu*. Phys. Chem. Chem. Phys. 2016, 18(5), 3936–3943.
22. Density Functional and Kinetic Monte Carlo Study of Cu-Catalyzed Cross-Dehydrogenative Coupling Reaction of Thiazoles with THF
Cai Yuping, Zhang Sheng’en, Xue Yunsheng , Jiang Juli, Zhao-Xu Chen*. J. Org. Chem. 2016, 81(5), 1806–1812.
21. Computational Insight into the Cooperative Role of Non-Covalent Interactions in the Aza-Henry Reaction Catalyzed by Quinine Derivatives:
Mechanism and Enantioselectivity
Xue Yunsheng, WangYuhui, Cao Zhongyan, Zhou Jian*, Chen Zhao-Xu*. Org. Biomol. Chem. 2016, 14(40), 9588–9597.
20. A Theoretical Study of Stability and Vacancy Replenishing of MoO3(010) Surfaces in Oxygen Atmosphere
Lei Yanhua, Chen Zhao-Xu*. Appl. Surf. Sci. 2016, 361, 107–113.
19. A Study on the Morphology and Catalytic Activity of Gold Nanoparticles by the Kinetic Monte Carlo Simulation
He Xiang, Chen Zhao-Xu*. Appl. Surf. Sci. 2016, 370, 433–436.
18. Kinetic Monte Carlo Simulation of PdZn Alloying and Density Functional Study of PdZn Surface Reactivity towards Water Dissociation
Cheng Feng, Chen Zhao-Xu*. ChemCatChem. 2015, 7(13), 1926–1930.
17. Kinetic Monte Carlo Simulation of Surface Segregation in Pd–Cu Alloys
Cheng Feng, He Xiang , Chen Zhao-Xu*, Huang Yugai. J. Alloy. Compd. 2015, 648, 1090–1096.
16. Mechanism and Stereoselectivity of the Rh(II)-Catalyzed Cyclopropanation of Diazooxindole: A Density Functional Theory Study
Xue Yunsheng, Cai Yuping, Chen Zhao-Xu*. RSC Adv. 2015, 5(71), 57781–57791.
15. Modeling interactions between ethyl xanthate and Cu/Fe ions using DFT/B3LYP approach
Deng Jiushuai, Lei Yanhua, Wen Shu-Ming*, Chen Zhao-Xu*. Int. J. Miner. Process. 2015, 140, 43-49.
14. Quantum Chemistry Derived Criteria for Impact Sensitivity
Chen Zhao-Xu*, Xiao He-Ming*. Propell. Explos. Pyrot. 2014, 39(4), 487–495.
13. Density Functional Study of Methanol Decomposition on Clean and O or OH Adsorbed PdZn(111)
Huang Yucheng, He Xiang, Chen Zhao-Xu*. J. Chem. Phys. 2013, 138(18), 184701.
12. Cu-catalyzed cross-dehydrogenative coupling reactions of (benzo) thiazoles with cyclic ethers
Xie Zengyang, Cai Yuping, Hu Hongwen, Lin Chen, Jiang Juli*, Chen Zhao-Xu*, Wang Leyong, Pan Yi. Org. Lett. 2013, 15(17), 4600-4603.
11. Density Functional Study of the Stability of Various α-Bi2O3 Surfaces
Lei Yanhua, Chen Zhao-Xu*. J. Chem. Phys. 2013, 38(5), 054703.
10. Theoretical Study on the Dissociation of Ligands in the Rhodium and Iridium Complexes Containing 1, 1, 1, 5, 5, 5‐Hexafluoroacetylacetonato
Ma Xiufang, Lei Yanhua, Chen Zhao-Xu*. Chinese J. Chem. 2013, 31(3), 421-429.
9. DFT+U Study of Properties of MoO3 and Hydrogen Adsorption on MoO3(010)
Lei Yanhua, Chen Zhao-Xu*. J. Phys. Chem. C 2012, 116(49), 25757–25764.
8. Theoretical Studies of Species Related to Acrolein Hydrogenation
Kang Guojun, Ma Jing, Chen Zhao-Xu*. Catal. Lett. 2012, 142(2), 287–293.
7. Hydrogen-Mediated Support Effects on Acrolein Hydrogenation over ZnO Supported Gold Clusters
Li Zhe, Ding Wei-Ping , Kang Guo-Jun, Chen Zhao-Xu*. Catal. Commun. 2012, 17, 164–167.
6. First-Principles Study of Water Dissociation on PdZn near Surface Alloys
Huang Yucheng, Chen Zhao-Xu*. J. Phys. Chem. C 2011, 115(38), 18752–18760.
5. Theoretical Studies on the Structures and Vibrational Spectra of Ni, Pd, and Pt Phthalocyanines
Liu Zhongqiang, Chen Zhao-Xu*, Jin Biaobing, Zhang Xianxi. Vib. Spectrosc. 2011, 56(2), 210–218.
4. Nanocrystals of CeVO4 Doped by Metallic Heteroions
Shen Yeqian, Huang Yucheng, Zheng Sujuan, Guo Xuefeng, Chen Zhao-Xu*, Peng Lu-Ming*, Ding Wei-Ping. Inorg. Chem. 2011, 50(13), 6189–6194.
3. Acrolein Adsorption on Gold Clusters, A Theoretical Study of Conjugation Effect on C=C and C=O Interaction with Au Clusters
Kang Guojun, Chen Zhao-Xu*, Li Zhe. Catal. Lett. 2011, 141(7), 996–1003.
2. Does Confinement Effect Always Enhance Catalytic Activity? A Theoretical Study of H2 Dissociation on CNT Supported Gold Clusters
Li Zhe, Chen Zhao-Xu*, Kang Guojun, He Xiang. Catal. Today 2011, 165(1), 25–31.
1. First-Principles Study towards the Reactivity of the Pd(111) Surface with Low Zn Deposition
Huang Yucheng, He Xiang, Chen Zhao-Xu*. J. Chem. Phys. 2011, 134(18), 184702.
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