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Publications

2011

14) J. Su, Y.-L. Wang, F. Wei , W. H. E. Schwarz, J. Li, "Theoretical Study of the Luminescent States and Electroniv Spectra of UO2Cl2 in an Argon Matrix", J. Chem. Theory Comput. 2011, 7(10), 3293−3303, DOI:10.1021/ct200419x

13) J. Su, K. Zhang, W. H. E. Schwarz, J. Li, "Uranyl-Glycine-Water Complexes in Solution: Comprehensive Computational Modeling of Coordination Geometries, Stabilization Energies, and Luminescence Properties", Inorg. Chem. 2011, 50(6), 2082−2093, DOI:10.1021/ic200204p

12) J. Su, J. Li, "Theoretical Studies on Fluorescence Spectra of Actinide Complexes", Prog. Chem. 2011, 23(7), 1329−1337, (Invited Review, in Chinese).        苏静, 李隽, 锕系化合物荧光光谱理论研究进展, 化学进展.

11) F. Wei, G. Wu, W. H. E. Schwarz, J. Li, "Geometries, Electronic Structures, and Excited States of UN2, NUO+, and UO22+ : a Combined CCSD(T), RAS/CASPT2 and TDDFT Study", Theor. Chem. Acc 2011, 129(3-5), 467−481, DOI:10.1007/s00214-010-0885-5

10) F. Wei, G.-S. Wu, W.H.E. Schwarz, J. Li, "Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin–Orbit Coupling", J. Chem. Theory Comput. 2011, 7(10), 3223−3231, DOI:10.1021/ct2000233

9) X. Wang, H.-G. Cho, L. Andrews, M. Chen, D. A. Dixion, H.-S. Hu, J. Li, "Matrix Infrared Spectroscopic and Computational Investigations of the Lanthanide-Methylene Complexes CH2LnF2 with Single Ln-C Bonds", J. Phys. Chem. A 2011, 115(10), 1913-1921, DOI:10.1021/jp111592e

8) B. Qiao, A. Wang, X. Yang, L. F. Allard, Z. Jiang, Y. Cui, J. Liu, J. Li, T. Zhang, "Single-Atom Catalysis of CO Oxidation Using Pt1/FeOx", Nature Chem. 2011, 3(8), 634−641, DOI:10.1038/nchem.1095

7) Y.-F. Zhao, Y. Yang, C. Mims, C. H. F. Peden, J. Li, D. Mei, "Insight into Methanol Synthesis from CO2Hydrogenation on Cu(111): Complex Reaction Network and the Effects of H2O", J. Catal. 2011, 281(2), 199−211, DOI:10.1016/j.jcat.2011.04.012

6) P.-X. Zhang, Y.-G. Wang, Y.-Q. Huang, T. Zhang, G.-S.Wu, J. Li, "Density Functional Theory Investigations on the Catalytic Mechanisms of Hydrazine Decompositions on Ir(111)", Catal.Today 2011, 165(1), 80−88, DOI:10.1016/j.cattod.2011.01.012

5) P. Pyykkö, X.-G. Xiong, J. Li, "Aurophilic Attractions between A Closed-Shell Molecule and A Gold Cluster", Faraday Discuss. 2011, 152, 169−178, DOI:10.1039/C1FD00018G

4) R. Pal, W. Huang, Y.-L. Wang, H.-S. Hu, S. Bulusu, X.-G. Xiong, J. Li, L.-S. Wang, X. C. Zeng, "Chemisorption-Induced 2D–3D–2D Structural Transitions in Gold Heptamer: (CO)nAu7 (n = 1–4)", J. Phys. Chem. Lett. 2011, 2(18), 2288−2293, DOI:10.1021/jz201023q

3) H.-T. Liu, X.-G. Xiong, P. D. Dau, Y.-L. Wang, J. Li, L.-S. Wang, “The Mixed Cyanide Halide Au(I) Complexes, [XAuCN] (X = F, Cl, Br, and I): Evolution from Ionic to Covalent Bonding”, Chem. Sci. 2011, 2(11), 2101−2108, DOI:10.1039/C1SC00487E

2) C.-R. Chang, Y.-G. Wang, J. Li, "Theoretical Investigations of the Catalytic Role of Water in Propene Epoxidation on Gold Nanoclusters: A Hydroperoxyl-Mediated Pathway", Nano Res. 2011, 4(1), 131−142, DOI:10.1007/s12274-010-0083-8

1) J.-H. Lan, W.-Q. Shi, L.-Y. Yuan,Y.-L. Zhao, J. Li, Z.-F. Chai, “Trivalent Actinide and Lanthanide Separations by Tetradentate Nitrogen Ligands: A Quantum Chemistry Study”, Inorg. Chem. 2011, 50(19), 9230−9237, DOI: 10.1021/ic200078j

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