研究领域
理论与计算化学
(a) 金属(d区、f区)簇合物电子结构与化学键;
(b) 离子-分子反应机理研究。
近期论文
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Lin, S. J.; Gong, W. C.; Wang, L.F.; Liu, W. B.; Zhao, B. C.; Wang, B.; Zhang, Y. F.*; Huang, X.* "Group VB Transition Metal Oxide Clusters M4On-/0 (M = Nb, Ta; n = 8-11): Structural Evolution and Chemical Bonding" Theor. Chem. Acc., 2014, 133, 1435.
Li,W.L.; Xie,L.; Jian,T.; Romanescu, C.; Huang,X.*; Wang, L.S.* "Hexagonal Bipyramidal Ta2B6-/0 Clusters: B6 Rings as Structural Motifs" Angew Chem. Int. Ed. 2014, 53, 1288-1292.
Lin, S. J.; Zhang, X. H.; Xu, L.; Wang, B.; Zhang, Y. F.*; Huang, X.* "Probing the Electronic Properties of W3Ox–/0 (x = 0–2) and W32– Clusters: The Aromaticity of W3 and W32–", J. Phys. Chem A 2013, 117, 3093-3099.
Xie, L.; Li, W. L.; Romanescu, C.; Huang, X.*; Wang, L. S.* “A Photoelectron Spectroscopy and Density Functional Study of Di-Tantalum Boride Clusters: Ta2Bx-(x = 2–5)”, J. Chem. Phys. 2013, 138, 034308(11).
Zhai, H. J.; Chen, W. J.; Lin, S. J.; Huang, X.*; Wang, L. S.* “Monohafnium Oxide Clusters HfOn- and HfOn (n=1-6): Oxygen Radicals, Superoxides, Peroxides, Diradicals, and Triradicals”, J. Phys. Chem A 2013, 117, 1042-1052.
Zhai, H. J.; Chen, W. J.; Huang, X.*; Wang, L. S.* “On the electronic structure and conflicting d-orbital aromaticity in the Re3O3– cluster”, RSC Adv. 2012, 2, 2707-2712.
Chen, W. J.; Zhai, H. J.; Huang, X.*; Wang, L. S.* “On the electronic structure of mono-rhenium oxide clusters: ReOn– and ReOn (n = 3, 4)” Chem. Phys. Lett. 2011, 512, 49.
Zhai, H. J.; Zhang, X. H.; Chen, W. J.; Huang, X.*; Wang, L. S.* “Stoichiometric and Oxygen-Rich M2On– and M2On (M = Nb, Ta; n = 5-7) Clusters: Molecular Models for Oxygen Radicals, Diradicals, and Superoxides”. J. Am. Chem. Soc 2011,133, 3085-3094.
Chen, W. J.; Zhai, H. J.; Zhang, Y. F.; Huang, X.*; Wang, L. S.* “On the Electronic and Structural Properties of Tri-Niobium Oxide Clusters Nb3On- (n = 3-8): Photoelectron Spectroscopy and Density Functional Calculations”. J. Phys. Chem A 2010,114, 5958-5966.
Wang, B.; Chen, W. J.; Zhao, B. C.; Zhang, Y. F.*; Huang, X.* “Tetratungsten Oxide Clusters W4On-/0 (n = 10-13): Structural Evolution and Chemical Bonding”. J. Phys. Chem A 2010, 114, 1964-1972.