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2016

31) B. Long, X.-F. Tan, Y.-B. Wang, J. Li, D.-S. Ren, W.-J. Zhang, "Theoretical Studies on Reactions of OH with H2SO4…NH3 Complex and NH2 with H2SO4 in the Presence of Water", ChemistrySelect 2016, 1(7), 1421-1430, DOI: 10.1002/slct.201600194

30) J.-B. Lu, J. Jian, W. Huang, H. Lin, J. Li, M. Zhou, "Experimental and Theoretical Identification of Fe(VII) Oxidation State in FeO4-", Phys. Chem. Chem. Phys. 2016, 18(45), 31125-31131, DOI: 10.1039/C6CP06753K

29) S.-X. Hu, J. K. Gibson, W.-L. Li, M. J. V. Stipdonk, J. Martens, G. Berden, B. Redlich, J. Oomens, J. Li, "Electronic Structure and Characterization of a Uranyl Di-15-Crown-5 Complex with an Unprecedented Sandwich Structure", Chem. Commun. 2016, 52(86), 12761-12764, DOI: 10.1039/c6cc07205d

28) B. Long, Y. Tang, J. Li, "New Mechanistic Pathways for CO Oxidation Catalyzed by Single-Atoms Catalysts: Supported and Doped Au1/ThO2", Nano Res. 2016, 9(12), 3868-3880, DOI: 10.1007/s12274-016-1256-x

27) Y.-G. Wang, D. C. Cantu, M.-S. Lee, J. Li, V.-A. Glezakou, R. Rousseau, "CO Oxidation on Au/TiO2: Condition-Depedent Active Sites and Mechanistic Pathways", J. Am. Chem. Soc. 2016, 138(33), 10467-10476, DOI: 10.1021/jacs.6b04187

26) T. Jian, W.-L. Li, X. Chen , T.-T. Chen , G. V. Lopez , J. Li, L.-S. Wang, "Competition between Drum and Quasi-Planar Structures in RhB18-: Motifs for Metallo-Boronanotubes and Metallo-Borophenes", Chem. Sci. 2016, 7(12), 7020-7027, DOI: 10.1039/C6SC02623K

25) Y. Tang, S. Zhao, B. Long, J.-C. Liu, J. Li, "On the Nature of Support Effects of Metal Dioxides MO2 (M = Ti, Zr, Hf, Ce,Th) in Single-Atom Gold Catalysts: Importance of Quantum Primogenic Effect", J. Phys. Chem. C 2016, 120(31), 17514-17526, DOI: 10.1021/acs.jpcc.6b05338

24) J.-X. Liang, X.-F. Yang, A. Wang, T. Zhang, J. Li , "Theoretical Investigations on Non-Noble Metal Single-Atom Catalysis: Ni1/FeOx for CO Oxidation", Catal. Sci. Technol. 2016, 6(18), 6886-6892, DOI: 10.1039/C6CY00672H

23) C. Lv, H. Cheng, W. He, M. I. A. Shah, C. Xu, X. Meng, L. Jiao, S. Wei, J. Li, L. Liu, Y. Li, "Pd3 Cluster Catalysis: Compelling Evidence from in Operando Spectroscopic, Kinetic, and Density Functional Theory Studies", Nano Res. 2016, 9(9), 2544-2550, DOI: 10.1007/s12274-016-1140-8

22) C.-R. Chang, Z.-Q. Huang, J. Li, “The Promotional Role of Water in Heterogeneous Catalysis: Mechanistic Insights from Computational Modeling”, WIREs Comput. Mol. Sci. 2016, 6(6), 679-693, DOI: 10.1002/wcms.1272

21) Y. Jiao, W.-L. Li, J.-F. Xu, G. Wang, J. Li, Z. Wang, X. Zhang, “A Supramolecularly Activated Radical Cation for Accelerated Catalytic Oxidation”, Angew. Chem. Int. Ed. 2016, 55(31), 8933-8937, DOI: 10.1002/anie.201603182 and Angew. Chem. 2016, 128(31), 9079-9083, DOI: 10.1002/ange.201603182

20) Q. Zhang, S.-X. Hu, H. Qu, J. Su, G. Wang, J.-B. Lu, M. Chen, M. Zhou, J. Li,  "Pentavalent Lanthanide Compounds: Formation and Characterization of Praseodymium(V) Oxides", Angew. Chem. Int. Ed. 2016, 55(24), 6896-6900, DOI:10.1002/anie.201602196 and Angew. Chem. 2016, 128(24), 7010-7014, DOI: 10.1002/ange.201602196

19) W. Huang, W.-H. Xu, W.H.E. Schwarz, J. Li, "On the Highest Oxidation States of Metal Elements in MO4 Molecules (M = Fe, Ru, Os, Hs, Sm, and Pu)", Inorg. Chem. 2016, 55(9), 4616-4625, DOI: 10.1021/acs.inorgchem.6b00442

18) T. Jian, W.-L. Li, I. A. Popov, G. V. Lopez, X. Chen, A. I. Boldyrev, J. Li, L.-S. Wang, "Manganese-Centered Tubular Boron Cluster -MnB16-: A New Class of Transition-Metal Molecules", J. Chem. Phys. 2016, 144(15), 154310, DOI: 10.1063/1.4946796

17) Y. Chen, S. Zhao, X. Wang, Q. Peng, R. Lin, Y. Wang, R. Shen, X. Cao, L. Zhang, G. Zhou, J. Li, A. Xia, Y. Li, "Synergetic Integration of Cu1.94S-ZnxCd1-xS Heteronanorods for Enhanced Visible-Light-Driven Photocatalytic Hydrogen Production", J. Am. Chem. Soc. 2016, 138(13), 4286-4289, DOI: 10.1021/jacs.5b12666

16) W.-L. Li, T. Jian, X. Chen, T.-T. Chen, G. V. Lopez, J. Li, L.-S. Wang, "The Planar CoB18- Cluster as a Motif for Metallo-Borophenes", Angew. Chem. Int. Ed. ​2016, 55(26),7358-7363, DOI: 10.1002/anie.20161548 and Angew. Chem. 2016, 128(26), 7484-7489, DOI: 10.1002/ange.201601548

15) J.-C. Liu, Y. Tang, C.-R. Chang, Y.-G. Wang, J. Li, "Mechanistic Insights into Propene Epoxidation with O2-H2O Mixture on Au7/α-Al2O3: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations", ACS Catal. 2016, 6(4), 2525-2535, DOI: 10.1021/acscatal.6b00021

14) W.-L. Li, C.-Q. Xu, S.-X. Hu, J. Li, "Theoretical Studies on the Bonding and Electron Structures of [Au3Sb6]3- Complex and Its Oligomers", Dalton Trans. 2016, 45(29), 11657-11667, DOI: 10.1039/C6DT00602G

13) W. Huang, D.-H. Xing, J.-B. Lu, B. Long, W.H.E. Schwarz, J. Li, "How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species", J. Chem. Theory. Comput. 2016, 12(4), 1525-1533, DOI: 10.1021/acs.jctc.5b01040

12) Y.-J. Wang, Y.-F. Zhao, W.-L. Li, T. Jian, Q. Chen, X.-R. You, T. Ou, X.-Y. Zhao, H.-J. Zhai, S.-D. Li, J. Li, L.-S. Wang, "Observation and Characterization of the Smallest Borospherene, B28- and B28", J. Chem. Phys. 2016, 144(6), 064307, DOI: 10.1063/1.4941380

11) S. K. Roy, T. Jian, G. V. Lopez, W.-L. Li, J. Su, D. H. Bross, K. A. Peterson, L.-S. Wang, J. Li, "A Combined Photoelectron Spectroscopy and Relativistic ab Initio Studies of the Electronic Structures of UFO and UFO-", J. Chem. Phys. 2016, 144(8), 084309, DOI: 10.1063/1.4942188

10) J. Su, W.-L. Li, G. V. Lopez, T. Jian, G.-J. Cao, W.-L. Li, W.H.E. Schwarz, L.-S. Wang, J. Li, "Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UOx- and UOx (x = 3-5) ", J. Phys. Chem. A 2016, 120(7), 1084-1096, DOI: 10.1021/acs.jpca.5b11354

9) C.-Q. Xu, X.-G. Xiong, W.-L. Li, J. Li, "Periodicity and Covalency of [MX2]- (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes", Eur. J. Inorg. Chem. 2016, 2016(9), 1395-1404, DOI: 10.1002/ejic.201600002

8) F.-X. Pan, C.-Q. Xu, L.-J. Li, X. Min, J.-Q. Wang, J. Li, H.-J. Zhai, Z.-M. Sun, "A Niobium-Necked Cluster [As3Nb(As3Sn3)]3- with Aromatic Sn32-", Dalton Trans. 2016, 45(9), 3874-3879, DOI: 10.1039/C6DT00028B

7) Y.-L. Wang, H.-S. Hu, W.-L. Li, F. Wei, J. Li, "Relativistic Effects Break Periodicity in Group 6 Diatomic Molecules", J. Am. Chem. Soc. 2016, 138(4), 1126-1129, DOI: 10.1021/jacs.5b11793

6) H. Zhou, X. Yang, L. Li, X. Liu, Y. Huang, X. Pan, A. Wang, J. Li, T. Zhang, "PdZn Intermetallic Nanostructure with Pd-Zn-Pd Ensembles for Highly Active and Chemoselective Semi-Hydrogenation of Acetylene", ACS Catal. 2016, 6(2), 1054-1061, DOI: 10.1021/acscatal.5b01933

5) Y.-G. Wang, X.-F. Yang, J. Li, "Theoretical Studies of CO Oxidation with Lattice Oxygen on Co3O4 Surfaces", Chinese J. Catal. 2016, 37(1), 193-198, DOI: 10.1016/S1872-2067(15)60969-X

4) C. Chang, Y. Zhao, B. Long, Z. Huang, J. Li, "On the Catalytic Role of Water in Chemical Reactions: An Overview", Scientia Sinica Chimica 2016, 46(1), 1-11, DOI: 10.1360/N032015-00214( in Chinese).        常春然, 赵亚帆, 龙波, 黄正清, 李隽, 水在化学反应中的()催化作用研究进展, 中国科学:化学.

3) W.-L. Li, H.-T. Liu, T. Jian, G. V. Lopez, Z. A. Piazza, D.-L. Huang, T.-T. Chen, J. Su, P. Yang, X. Chen, L.-S. Wang, J. Li, "Bond-Bending Isomerism of Au2I3-: Competition between Covalent Bonding and Aurophilicity", Chem. Sci. 2016, 7(1), 475-481, DOI: 10.1039/C5SC03568F

2) H.-S. Hu, Y.-F. Zhao, J. R. Hammond, E. J. Bylaska, E. Aprà, H. J.J. v. Dam, J. Li, N. Govind, K. Kowalski, "Theoretical Studies of the Global Minima and Polarizabilities of Small Lithium Clusters", Chem. Phys. Lett. 2016, 644, 235-242, DOI:10.1016/j.cplett.2015.11.049

1) ​J. Su, S. Hu, W. Huang, M. Zhou, J. Li, "​On the Oxidation States of Metal Elements in MO3- (M = V, Nb, Ta, Db, Pr, Gd, Pa) Anions​"​, Sci. China-Chem. 2016, 59(4), 442-451, DOI: 10.1007/s11426-015-5481-z

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