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Title: Theoretical Studies of Species Related to Acrolein Hydrogenation Author(s): Kang Guo-Jun; Ma Jing; Chen Zhao-Xu Source: CATALYSIS LETTERS Volume: 142 Issue: 2 Pages: 287-293 DOI: 10.1007/s10562-011-0755-3 Published: FEB 2012 Title: Hydrogen-mediated support effects on acrolein hydrogenation over ZnO supported gold clusters Author(s): Li Zhe; Ding Wei-Ping; Kang Guo-Jun; Chen Zhao-Xu. Source: CATALYSIS COMMUNICATIONS Volume: 17 Pages: 164-167 DOI: 10.1016/j.catcom.2011.10.033 Published: JAN 5 2012 Title: First-Principles Study of Water Dissociation on PdZn near Surface Alloys Author(s): Huang Yucheng; Chen Zhao-Xu Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 115 Issue: 38 Pages: 18752-18760 DOI: 10.1021/jp206093e Published: SEP 29 2011 Title: Theoretical studies on the structures and vibrational spectra of Ni, Pd, and Pt phthalocyanines Author(s): Liu Zhongqiang; Chen Zhao-Xu; Jin Biaobing; et al. Source: VIBRATIONAL SPECTROSCOPY Volume: 56 Issue: 2 Pages: 210-218 DOI: 10.1016/j.vibspec.2011.02.010 Published: JUL 18 2011 Title: Nanocrystals of CeVO4 Doped by Metallic Heteroions Author(s): Shen Yeqian; Huang Yucheng; Zheng Sujuan; Guo Xuefeng, Chen Zhao-Xu*, Peng Luming*, and Ding Weiping Source: INORGANIC CHEMISTRY Volume: 50 Issue: 13 Pages: 6189-6194 DOI: 10.1021/ic200459t Published: JUL 4 2011 Title: Acrolein Adsorption on Gold Clusters, A Theoretical Study of Conjugation Effect on C=C and C=O Interaction with Au Clusters Author(s): Kang Guo-Jun; Chen Zhao-Xu; Li Zhe Source: CATALYSIS LETTERS Volume: 141 Issue: 7 Pages: 996-1003 DOI: 10.1007/s10562-011-0569-3 Published: JUL 2011 Title: Decomposition of ethylene on transition metal surfaces M(111). A comparative DFT study of model reactions for M = Pd, Pt, Rh, Ni Author(s): Basaran Duygu; Aleksandrov Hristiyan A.; Chen Zhao-Xu; et al. Source: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL Volume: 344 Issue: 1-2 Pages: 37-46 DOI: 10.1016/j.molcata.2011.04.019 Published: JUN 17 2011 Title: Does confinement effect always enhance catalytic activity? A theoretical study of H-2 dissociation on CNT supported gold clusters Author(s): Li Zhe; Chen Zhao-Xu; Kang Guo-Jun; et al. Source: CATALYSIS TODAY Volume: 165 Issue: 1 Pages: 25-31 DOI: 10.1016/j.cattod.2010.11.072 Published: MAY 16 2011 Title: First-principles study towards the reactivity of the Pd(111) surface with low Zn deposition Author(s): Huang Yucheng; He Xiang; Chen Zhao-Xu Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 18 Article Number: 184702 DOI: 10.1063/1.3587136 Published: MAY 14 2011 Title: Zinc coverage dependent structure of PdZn surface alloy Author(s): He Xiang; Huang Yucheng; Chen Zhao-Xu Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 1 Pages: 107-109 DOI: 10.1039/c0cp01344g Published: 2011 Title: Communication: Emergence of localized magnetic moment at adsorbed beryllium dimer on graphene Author(s): He Xiang; Chen Zhao-Xu; Li Zhaosheng; et al. Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 23 Article Number: 231104 DOI: 10.1063/1.3524830 Published: DEC 21 2010 Title: Effect of Zn on the adsorption of CO on Pd(111) Author(s): Huang Yucheng; Ding Weiping; Chen Zhao-Xu Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 21 Article Number: 214702 DOI: 10.1063/1.3512631 Published: DEC 7 2010 Title: Transformations of Ethylene on the Pd(111) Surface: A Density Functional Study Author(s): Chen Zhao-Xu; Aleksandrov Hristiyan A.; Basaran Duygu; et al. Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 114 Issue: 41 Pages: 17683-17692 DOI: 10.1021/jp104949w Published: OCT 21 2010 Title: Density Functional Investigations of Methanol Dehydrogenation on Pd-Zn Surface Alloy Author(s): Huang Yucheng; Chen Zhao-Xu Source: LANGMUIR Volume: 26 Issue: 13 Pages: 10796-10802 DOI: 10.1021/la100619q Published: JUL 6 2010 Title: A density functional study of pentacoordinated phosphorus species in ZSM-5 zeolite Author(s): Liu Zhongqiang; Chen Zhao-Xu; Ding Weiping; et al. Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 948 Issue: 1-3 Pages: 99-101 DOI: 10.1016/j.theochem.2010.02.028 Published: MAY 30 2010 Title: Theoretical studies of acrolein hydrogenation on Au-20 nanoparticle Author(s): Li Zhe; Chen Zhao-Xu; He Xiang; et al. Source: JOURNAL OF CHEMICAL PHYSICS Volume: 132 Issue: 18 Article Number: 184702 DOI: 10.1063/1.3407439 Published: MAY 14 2010 Title: Theoretical Chemistry and New Energy Sources Author(s): Chen Zhaoxu; Huang Yucheng; Li Zhe; et al. Source: PROGRESS IN CHEMISTRY Volume: 21 Issue: 11 Pages: 2271-2284 Published: NOV 2009 Title: Theoretical studies of the interactions of ethylene and formaldehyde with gold clusters Author(s): Kang Guo-Jun; Chen Zhao-Xu; Li Zhe Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 3 Article Number: 034710 DOI: 10.1063/1.3167408 Published: JUL 21 2009 Times Cited: 6 (from All Databases) Title: Theoretical Study of the Role of Indium on the Selectivity of Acrolein Hydrogenation to Propenol on Gold Surfaces Author(s): He Xiang; Chen Zhao-Xu; Kang Guo-Jun Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 28 Pages: 12325-12330 DOI: 10.1021/jp9006729 Published: JUL 16 2009 Times Cited: 4 (from All Databases) Title: A theoretical study of the water gas shift reaction mechanism on Cu(111) model system Author(s): Tang Qian-Lin; Chen Zhao-Xu; He Xiang Source: SURFACE SCIENCE Volume: 603 Issue: 13 Pages: 2138-2144 DOI: 10.1016/j.susc.2009.04.011 Published: JUL 1 2009 Times Cited: 19 (from All Databases) Title: Theoretical Calculations on the Thermodynamics for the Synthesis Reactions of Polyoxymethylene Dimethyl Ethers Author(s): Lei Yanhua; Sun Qing; Chen Zhaoxu; et al. Source: ACTA CHIMICA SINICA Volume: 67 Issue: 8 Pages: 767-772 Published: APR 28 2009 Title: Ethylene Conversion to Ethylidyne over Pd(111): Revisiting the Mechanism with First-Principles Calculations Author(s): Moskaleva Lyudmila V.; Chen Zhao-Xu; Aleksandrov Hristiyan A.; et al. Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 6 Pages: 2512-2520 DOI: 10.1021/jp8082562 Published: FEB 12 2009 Title: A theoretical study of the effects of the charge state and size of gold clusters on the adsorption and dissociation of H-2 Author(s): Kang Guo-Jun; Chen Zhao-Xu; Li Zhe; et al. Source: JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 3 Article Number: 034701 DOI: 10.1063/1.3061462 Published: JAN 21 2009 Times Cited: 13 (from All Databases) Title: Hydrogenation of conjugated C=C and C=O bonds: Quantum chemical preview before metal catalysis Author(s): Li Zhe; Chen Zhao-Xu; Kang Guojun; et al. Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 870 Issue: 1-3 Pages: 61-64 DOI: 10.1016/j.theochem.2008.09.003 Published: DEC 15 2008 Title: Influence of aggregation, defects, and contaminant oxygen on water dissociation at Cu(110) surface: A theoretical study Author(s): Tang Qian-Lin; Chen Zhao-Xu Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 10 Article Number: 104707 DOI: 10.1063/1.2751154 Published: SEP 14 2007 Times Cited: 20 Tang QL, Chen ZX Density functional slab model studies of water adsorption on flat and stepped Cu surfaces Surf. Sci. 601 (4): 954-964 FEB 15 2007. Cao YL, Chen ZX Slab model studies of water adsorption and decomposition on clean and X- (X = C, N and O) contaminated Pd(111) surfaces Phys. Chem. Chem. Phys. 9 (6): 739-746 2007. Cao YL, Chen ZX Theoretical studies on the adsorption and decomposition of H2O on Pd(111) surface Surf. Sci. 600 (19): 4572-4583 OCT 1 2006. Lim KH, Chen ZX, Neyman KM, et al. Comparative theoretical study of formaldehyde decomposition on PdZn, Cu, and Pd surfaces J. Phys. Chem. B 110 (30): 14890-14897 AUG 3 2006. Lim KH, Chen ZX, Neyman KM, et al. Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies Chem. Phys. Lett. 420 (1-3): 60-64 MAR 10 2006. Chen ZX, Lim KH, Neyman KM, et al. Effect of steps on the decomposition of CH3O at PdZn alloy surfaces J. Phys. Chem. B 109 (10): 4568-4574 MAR 17 2005. Zhao-Xu Chen, Konstantin M. Neyman, Kok Hwa Lim and Notker Rosch CH3O Decomposition on PdZn(111), Pd(111), and Cu(111). A Theoretical Study Langmuir 2004, 20, 8068. Chen ZX, Kok Hwa-Lim, Neyman KM and Rosch N Density functional study of methoxide decomposition on PdZn(100) Phys. Chem. Chem. Phys., 2004, 6(18), 4499. Chen ZX, Neyman KM and Rosch N Theoretical study of segregation of Zn and Pd in Pd-Zn alloys Surf. Sci. 2004，548 (1-3), 291. Chen ZX, Neyman KM, Gordienko AB and Rosch N Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies Phys. Rev. B，2003，68 (7), 075417. Chen ZX, Chen Y and Jiang YS Comparative study of ABO3 perovskite compounds. 1. ATiO3 (A = Ca, Sr, Ba, and Pb) perovskites J. Phys. Chem. B，2002，106 (39): 9986. Chen ZX, Chen Y and Jiang YS DFT study on ferroelectricity of BaTiO3 J. Phys. Chem. B，2001，105 (24), 5766. "