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2017

  1. Jing Shi, Bowen Hu, Xiangyang Chen, Shu Shang, Danfeng Deng, Yanan Sun, Weiwei Shi, Xinzheng Yang*, Dafa Chen* "Synthesis, reactivity and catalytic transfer hydrogenation activity of ruthenium complexes bearing NNN tridentate ligands: Influence of the secondary coordination sphere", ACS Omega, 2017, 2 (7), 3406-3416. DOI:10.1021/acsomega.7b00410
  2. Hongyu Ge, Xiangyang Chen, Xinzheng Yang*, "Hydrogenation of carbon dioxide to methanol catalyzed by iron, cobalt, and manganese cyclopentadienone complexes: Mechanistic insights and computational design", Chem. - Eur. J. 2017, 23, 8850-8856. (Front cover, Very important paper) Cover Picture, Cover ProfileDOI: 10.1002/chem.201701200
  3. Zheng Wang, Xiangyang Chen, Bo Liu, Qing-bin Liu*, Gregory A. Solan, Xinzheng Yang*, Wen-Hua Sun*, "Cooperative interplay between a flexible PNN-Ru(II) complex and a NaBH4 additive in the efficient catalytic hydrogenation of esters", Catal. Sci. Technol., 2017, 7 (6), 1297-1304. (Inside front cover) DOI: 10.1039/C6CY02413K
  4. Chunhua Dong, Mingsong Ji, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Mechanisms of the transfer hydroformylation catalyzed by rhodium, cobalt, and iridium complexes: Insights from density functional theory study", J. Organomet. Chem., 2017833, 71-79. DOI: 10.1016/j.jorganchem.2017.01.021
  5. Xiangyang Chen, Hongyu Ge, Xinzheng Yang*, "Newly designed manganese and cobalt complexes with pendant amines for the hydrogenation of CO2 to methanol: A DFT study", Catal. Sci. Technol.,2017, 7 (2), 348-355. (Outside back cover)DOI: 10.1039/C6CY01551D
  6. Chunhua Dong, Mingsong Ji, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Reaction mechanisms of CO2 reduction to formaldehyde catalyzed by hourglass Ru, Fe, and Os complexes: A density functional theory study", Catalysts,2017, 7 (1), 5. (Invited contribution for special issue: Ruthenium Catalysts) DOI: 10.3390/catal7010005

2016

  1. Hongyu Ge, Yuanyuan Jing, Xinzheng Yang*, "Computational design of cobalt catalysts for hydrogenation of carbon dioxide and dehydrogenation of formic acid", Inorg. Chem., 201655 (23), 12179-12184. DOI: 10.1021/acs.inorgchem.6b01723
  2. Hongyu Ge, Xiangyang Chen, Xinzheng Yang*, "A mechanistic study and computational prediction of iron, cobalt and manganese cyclopentadienone complexes for hydrogenation of carbon dioxide", Chem. Commun., 2016, 52, 12422-12425. (Outside back coverDOI: 10.1039/C6CC05069G
  3. Bowen Hu, Xiangyang Chen, Dawei Gong, Wen Cui, Xinzheng Yang*, Dafa Chen*, "Reversible CO dissociation of tricarbonyl iodide [Fe]-hydrogenase models ligating acylmethylpyridyl ligands", Organometallics, 201635 (17), 2993-2998. DOI: 10.1021/acs.organomet.6b00524
  4. Yuanyuan Jing, Xiangyang Chen, Xinzheng Yang*, "Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H2 and CO2", J. Organomet. Chem., 2016, 820, 55-61. DOI: 10.1016/j.jorganchem.2016.07.020
  5. Xiangyang Chen, Xinzheng Yang*, "Mechanistic insights and computational design of transition metal catalysts for hydrogenation and dehydrogenation reactions", Chem. Rec., 2016, 16 (5), 2364-2378. (Invited personal account for special issue: New Challenges for Catalysis from Theory to Experiment) DOI: 10.1002/tcr.201600049
  6. Xiangyang Chen, Yuanyuan Jing, Xinzheng Yang*, "Computational design of iron diphosphine complexes with pendant amines for hydrogenation of CO2 to methanol: A mimic of [NiFe]-hydrogenase", Chem. - Eur. J., 2016, 22 (26), 8897-8902. DOI: 10.1002/chem.201600764
  7. 邱兵, 景园园*, 杨新征*, "天然光合放氧反应的理论研究进展", 化学通报, 2016, 79, 579-583. Link
  8. Xiangyang Chen, Xinzheng Yang*, "Bioinspired design and computational prediction of iron complexes with pendant amines for the production of methanol from CO2 and H2", J. Phys. Chem. Lett., 2016, 7 (6), 1035-1041. DOI: 10.1021/acs.jpclett.6b00161
  9. Mingsong Ji, Chunhua Dong, Xinzheng Yang*, "Density functional theory prediction of cobalt pincer complexes for catalytic dehydrogenation of ethanol", J. Coord. Chem., 2016, 69, 1380-1387. DOI: 10.1080/00958972.2016.1157178
  10. Xiangyang Chen, Yuanyuan Jing,Xinzheng Yang*, "Unexpected direct hydride transfer mechanism for the hydrogenation of ethyl acetate to ethanol catalyzed by SNS pincer ruthenium complexes", Chem. - Eur. J., 2016, 22 (6), 1950-1957. (Hot paper, highlighted on the ChemistryViews) DOI: 10.1002/chem.201504058
  11. Mingsong Ji, Chunhua Dong, Huaye Zhang, Xinzheng Yang*, "Light−induced reaction of benzene with carbonates", Chin. J. Chem. Phys., 2016, 29, 319-324. DOI: 10.1063/1674-0068/29/cjcp1510204
  12. Bing Pan, Bo Liu, Erlin Yue, Qingbin Liu*, Xinzheng Yang, Zheng Wang, and Wen-Hua Sun*, "A ruthenium catalyst with unprecedented effectiveness for the coupling cyclization of g-aminoalcohols and secondary alcohols", ACS Catal., 2016, 6, 1247-1253. DOI: 10.1021/acscatal.5b02638

2015

  1. Yuanyuan Jing, Xiangyang Chen, Xinzheng Yang*, "Computational mechanistic study of the hydrogenation and dehydrogenation reactions catalyzed by cobalt pincer complexes", Organometallics, 2015, 34 , 5716-5722. DOI: 10.1021/acs.organomet.5b00798
  2. Xinzheng Yang*, "Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide", Chem. Commun., 2015, 51, 13098-13101. DOI: 10.1039/C5CC03372A
  3. Chunhua Dong, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Mechanistic study and ligand design for the formation of zinc formate complexes from zinc hydride complexes and carbon dioxide", Organometallics, 2015, 34, 121-126. DOI: 10.1021/om500985q

2014

  1. Andrew C. Lane, Matthew V. Vollmer, Charles H. Laber, Doris Y. Melgarejo, Gina M. Chiarella, John P. Fackler, Jr., Xinzheng Yang, Gary A. Baker, Justin R. Walensky*, "Multinuclear copper(I) and silver(I) amidinate complexes: Synthesis, luminescence, and CS2insertion reactivity", Inorg. Chem., 2014, 53, 11357-11366. DOI: 10.1021/ic501694d
  2. Juan Qiao, Chuanfang Chen, Li Qi*, Meirong Liu, Ping Dong, Qin Jiang, Xinzheng Yang*, Xiaoyu Mu, Lanqun Mao, "Intracellular temperature sensing by a ratiometric fluorescent polymer thermometer", J. Mater. Chem. B, 2014, 2, 7544-7550. DOI: 10.1039/c4tb01154f
  3. Xiaoyu Mu, Li Qi*, Juan Qiao, Xinzheng Yang*, Huimin Ma, "Enantioseparation of dansyl amino acids and dipeptides by chiral ligand exchange capillary electrophoresis based on Zn(II)-L-hydroxyproline complexes coordinating with γ-cyclodextrins", Anal. Chim. Acta, 2014, 846, 68-74.DOI: 10.1016/j.aca.2014.07.022
  4. Xinzheng Yang*, "Mechanistic insights into ruthenium-catalyzed production of H2 and CO2 from methanol and water: A DFT study", ACS Catal., 2014, 4, 1129-1133. DOI: 10.1021/cs500061u

2013

  1. Xinzheng Yang*, "A self-promotion mechanism for efficient dehydrogenation of ethanol catalyzed by pincer ruthenium and iron complexes: Aliphatic vs. aromatic ligands", ACS Catal., 2013, 3, 2684-2688. DOI: 10.1021/cs400862x
  2. Michael I. Lipschutz, Xinzheng Yang, Ruchira Chatterjee, T. Don Tilley*, "A structurally rigid bis(amido) ligand framework in low-coordinate Ni(I), Ni(II), and Ni(III) analogues provides access to a Ni(III) methyl complex via oxidative addition", J. Am. Chem. Soc., 2013, 135, 15298-15301. DOI: 10.1021/ja408151h
  3. Xinzheng Yang*, "Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer", Dalton Trans., 2013, 42, 11987-11991. DOI: 10.1039/C3DT50908G
  4. Richard D. Adams*, Mingwei Chen, Gaya Elpitiya, Xinzheng Yang*, Qiang Zhang, "Semibridging phenyl ligands in iridium−copper and −silver cluster compounds: Synthesis, structures and bonding", Organometallics, 2013, 32, 2416-2426. DOI: 10.1021/om400133w
  5. Li Dang, Mohamed F. Shibl, Xinzheng Yang, Daniel J. Harrison, Aiman Alak, Alan J. Lough, Ulrich Fekl*, Edward N. Brothers*, Michael B. Hall*, "Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: The reaction mechanism involves reduced, dimetallic intermediates", Inorg. Chem., 2013, 52, 3711-3723. DOI: 10.1021/ic302236u

2012

  1. Xinzheng Yang*, "DFT and QTAIM study of intramolecular and intermolecular Fe−Hδ−∙∙∙Hδ+−O dihydrogen bonds", J. Clust. Sci., 2012, 23, 703-711. (Invited contribution to "Richard D. Adams 65th Birthday Issue") DOI: 10.1007/s10876-012-0479-6
  2. Xinzheng Yang*, "Metal hydride and ligand proton transfer mechanism for the hydrogenation of dimethyl carbonate to methanol catalyzed by a pincer ruthenium complex", ACS Catal.,2012, 2, 964-970. DOI: 10.1021/cs3000683
  3. Richard D. Adams*, Mingwei Chen, Xinzheng Yang*, "Iridium−gold cluster compounds: Syntheses, structures and an unusual ligand-induced skeletal rearrangement", Organometallics, 2012, 31, 3588-3598. DOI: 10.1021/om3001026
  4. Eric J. Sundstrom, Xinzheng Yang, Hemamala I. Karunadasa, Sara V. Thoi, Christopher J. Chang, Jeffrey R. Long, Martin Head-Gordon*, "A computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst", J. Am. Chem. Soc., 2012, 134, 5233-5242. DOI: 10.1021/ja210949r
  5. Li Dang, Mohamed F. Shibl, Xinzheng Yang, Aiman Alak, Daniel J. Harrison, Ulrich Fekl*, Edward N. Brothers*, Michael B. Hall*, "The mechanism of alkene addition to a nickel bis(dithiolene): The role of the reduced metal complex", J. Am. Chem. Soc., 2012, 134, 4481-4484. DOI: 10.1021/ja2107965
  6. Robert J. Wright, Wei Zhang, Xinzheng Yang*, Meg Fasulo, T. Don Tilley*, "Isolation, observation, and computational modeling of proposed intermediates in catalytic proton reductions with the hydrogenase mimic Fe2(CO)6S2C6H4", Dalton Trans., 2012, 41, 73-82. DOI: 10.1039/C1DT11428J
  7. Li Dang, Xinzheng Yang, Edward N. Brothers*, Michael B. Hall*, "Computational studies on ethylene addition to nickel bis(dithiolene)", J. Phys. Chem. A, 2012, 116, 476-482. DOI: 10.1021/jp205971b

2011

  1. Chang Won Yoon, Kurt F. Hirsekorn, Michael L. Neidig, Xinzheng Yang, T. Don Tilley*, "Mechanism of the decomposition of aqueous hydrogen peroxide over heterogeneous TiSBA15 and TS-1 selective oxidation catalysts: Insights from spectroscopic and DFT studies", ACS Catal., 2011, 1, 1665-1678.DOI: 10.1021/cs2003774
  2. Richard D. Adams*, Qiang Zhang, Xinzheng Yang*, "Two dimensional bimetallic carbonyl cluster complexes with new properties and reactivities", J. Am. Chem. Soc., 2011, 133, 15950-15953. DOI: 10.1021/ja207840w
  3. Xinzheng Yang*, "Unexpected direct reduction mechanism for hydrogenation of ketones catalyzed by iron PNP pincer complexes", Inorg. Chem., 2011, 50, 12836-12843. DOI: 10.1021/ic2020176
  4. Xinzheng Yang*, "Hydrogenation of carbon dioxide catalyzed by PNP pincer iridium, iron and cobalt complexes: A computational design of base metal catalysts", ACS Catal., 2011, 1, 849-854. DOI: 10.1021/cs2000329
  5. Michael W. George*, Michael  B. Hall*, Peter Portius, Michael Towrie, Xue-Zhong Sun, Xinzheng Yang, "Combined experimental and theoretical investigation into C−H activation of cyclic alkanes by Cp′Rh(CO)2 (Cp′ = η5-C5H5 or η5-C5Me5)", Dalton Trans., 2011, 40, 1751-1757. DOI: 10.1039/c0dt00661k

2005 ~ 2010 (Postdoc)

  1. Michael W. George*, Michael B. Hall*, Omar S. Jina, Peter Portius, Xue-Zhong Sun, Michael Towrie, Hong Wu, Xinzheng Yang, Snežana D. Zaric, "Understanding the factors affecting the activation of alkane by Cp′Rh(CO)2 (Cp′ = Cp or Cp*)",Proc. Natl. Acad. Sci. USA, 2010, 107, 20178-20183. DOI: 10.1073/pnas.1001249107
  2. Xinzheng Yang, Michael B. Hall*, "Unexpected μ-oxo five-member ring intermediates for oxygen atom transfer between osmium complexes", J. Coord. Chem., 2010, 63, 2846-2853. (Invited contribution for "Rudi van Eldik" special issue) DOI: 10.1080/00958972.2010.506612
  3. Xinzheng Yang, Michael B. Hall*, "Mechanism of water splitting and oxygen−oxygen bond formation by a mononuclear ruthenium complex", J. Am. Chem. Soc., 2010, 132, 120-130. DOI: 10.1021/ja9041065
  4. Thomas M. Douglas, Adrian B. Chaplin, Andrew S. Weller*, Xinzheng Yang, Michael B. Hall*, "Monomeric and oligomeric amine−borane σ-complexes of rhodium: Intermediates in the catalytic dehydrogenation of amine−boranes",J. Am. Chem. Soc., 2009, 131, 15440-15456. DOI: 10.1021/ja906070r
  5. Xinzheng Yang, Michael B. Hall*, "Monoiron hydrogenase catalysis: Hydrogen activation with the formation of a dihydrogen, Fe−Hδ−∙∙∙Hδ+−O, bond and methenyl-H4MPT+ triggered hydride transfer", J. Am. Chem. Soc., 2009, 131, 10901-10908. DOI: 10.1021/ja902689n
  6. Xinzheng Yang, Michael B. Hall*, "Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia−borane for chemical hydrogen storage", J. Organomet. Chem., 2009, 694, 2831-2838. (Invited contribution for "Organometallics for Energy Conversion" special issue)DOI:10.1016/j.jorganchem.2009.04.018
  7. Xinzheng Yang, Michael B. Hall*, "Density functional theory study of the reaction mechanism for competitive carbon−hydrogen and carbon−halogen bond activations catalyzed by transition metal complexes", J. Phys. Chem. A, 2009, 113, 2152-2157.DOI: 10.1021/jp809272y
  8. Richard D. Adams*, Michael B. Hall*, William C. Pearl Jr., Xinzheng Yang, "Transformations and reactions of Re2(CO)8(μ-SbPh2)(μ-H) induced by the addition of a platinum(tri-t-butylphosphine) group", Inorg. Chem., 2009, 48, 652-662. DOI: 10.1021/ic801876s
  9. Xinzheng Yang, Michael B. Hall*, "Trigger mechanism for the catalytic hydrogen activation by monoiron (iron−sulfur cluster-free) hydrogenase", J. Am. Chem. Soc., 2008, 130, 14036-14037. DOI:10.1021/ja804364p
  10. Richard D. Adams*, Erin Boswell, Michael B. Hall*, Xinzheng Yang, "Activation of hydrogen and related small molecules by the unsaturated cluster complexPtOs3(CO)7(PBut3)(µ-PBut2)(µ4-CHCMeCH)", Organometallics, 2008, 27, 4938-4947. DOI: 10.1021/om800467v
  11. Xinzheng Yang, Michael B. Hall*, "The catalytic dehydrogenation of ammonia−borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon−hydrogen activation", J. Am. Chem. Soc., 2008, 130, 1798-1799. DOI: 10.1021/ja0751328
  12. Richard D. Adams*, Burjor Captain, Michael B. Hall*, Eszter Trufan, Xinzheng Yang, "The synthesis, characterization and electronic structures of a novel series of two-dimensional trimetallic cluster complexes, Ru3(CO)9(μ-SnPh2)3[Pt(PBut3)]x, x = 0 – 3", J. Am. Chem. Soc., 2007, 129, 12328-12340. DOI: 10.1021/ja074527o
  13. Xinzheng Yang, Michael B. Hall*, "An apparent violation of microscopic reversibility: Mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes", J. Am. Chem. Soc., 2007, 129, 1560-1567. DOI: 10.1021/ja065428y
  14. Xinzheng Yang, James E. Boggs*, "Extensive ab initio study of the valence and low-lying Rydberg states of BBr including spin-orbit coupling", J. Chem. Phys., 2006, 124, 194307. DOI: 10.1063/1.2197830
  15. Xinzheng Yang, James E. Boggs*, "Extensive ab initio study of the electronic states of SCl including spin-orbit coupling", J. Chem. Phys., 2005, 123, 184304. DOI: 10.1063/1.2107587
  16. Xinzheng Yang, James E. Boggs*, "Ab initio study of the electronic states of BS including spin-orbit coupling", Chem. Phys. Lett., 2005, 410, 269-274. DOI:10.1016/j.cplett.2005.05.089
  17. Xinzheng Yang and James E. Boggs*, "Ground and valence-excited states of SF: A multireference configuration interaction with single and double excitations + Q study", J. Chem. Phys., 2005, 122, 194307.DOI:10.1063/1.1897380

2002 ~ 2004 (Graduate Student)

  1. Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "The ground and valence excited states of GaBr: A MR-CISD + Q study", J. Phys. Chem. A, 2004, 108, 4341-4346. DOI: 10.1021/jp049868s
  2. Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "Ground and valence excited states of BI: A MR-CISD + Q study", J. Chem. Phys., 2004, 120, 7470-7475. DOI: 10.1063/1.1689647
  3. Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "An ab initio study of the ground and valence excited states of GaF", J. Chem. Phys., 2004, 120, 4289-4296. DOI: 10.1063/1.1643718
  4. Jun Dai, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "CCSD-LRT study of the electronic states of InI", Acta. Phys.-Chim. Sin., 2004, 20, 860-863. DOI:10.3866/PKU.WHXB20040815
  5. Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Spectroscopic constants of gallium monohalides: A DFT study", J. Mol. Struc.: THEOCHEM, 2004, 668, 209-215. DOI:10.1016/j.theochem.2003.10.061
  6. Xinzheng Yang, Meirong Lin*, Baozheng Zhang, "MR-AQCC study on the ground and low-lying excited states of GaI", Chem. Phys. Lett., 2003, 382, 160-166. DOI:10.1016/j.cplett.2003.10.059
  7. Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "An ab initio study of the ground and valence excited states of GaCl", J. Phys. B: At. Mol. & Opt. Phys., 2003, 36, 4651-4665. DOI:10.1088/0953-4075/36/23/005
  8. Xinzheng Yang, Meirong Lin*, Wenli Zou, Yunjing Li, Baozheng Zhang, "Experimental and theoretical study on the electronic states and spectra of InBr", Phys. Chem. Chem. Phys., 2003, 5, 4786-4789. DOI: 10.1039/b306183c
  9. Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Time-dependent density functional theory study of the electronic states of BI", J. Phys. B: At. Mol. & Opt. Phys., 2003, 36, 2283-2290. DOI:10.1088/0953-4075/36/11/313
  10. Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initio calculations on the ground and excited states of InI", Mol. Phys., 2003, 101, 2963-2968.DOI:10.1080/00268970310001614246
  11. Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initio calculations on the ground and low-lying excited states of InCl", J. Chem. Phys., 2003, 119, 3721-3728. DOI: 10.1063/1.1591732
  12. Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "Ab initio study on the ground and low-lying excited states of GaH", Chem. Phys. Lett., 2003, 372, 355-361. DOI:10.1016/S0009-2614(03)00434-2
  13. Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Ab initio calculations on the ground and low-lying excited states of InH", Phys. Chem. Chem. Phys., 2003, 5, 1106-1109. DOI: 10.1039/b211601d
  14. Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Time-dependent DFT study on the electronic states of BBr", Chem. Phys. Lett., 2003, 369, 214-219. DOI:10.1016/S0009-2614(02)02007-9
  15. Xinzheng Yang, Meirong Lin*, Wenli Zou, Baozheng Zhang, "DFT study on the ground and the first excited states of gallium monohalides", Chem. Phys. Lett., 2002, 362, 190-198. DOI:10.1016/S0009-2614(02)01034-5
  16. Wenli Zou, Meirong Lin*, Xinzheng Yang, Baozheng Zhang, "Theoretical study of C1Π−X1Σ+ transition of InCl", Chem. Phys. Lett., 2002, 356, 523-526. DOI:10.1016/S0009-2614(02)00405-0