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(1) Yi-Wei Fan, Huai-Qian Wang* and Hui-Fang Li, Structural and electronic properties of exohedrally doped neutral silicon clusters LnSin (n=5, 10; Ln=Sm, Eu, Yb). Physical Chemistry Chemical Physics 22 (2020) 20545-20552 (SCI, top期刊, JCR一区,IF:4.493)
(2) Yi-Wei Fan, Huai-Qian Wang* and Hui-Fang Li, Microsolvation of Co− in water: Density functional theory calculations coupled with stochastic kicking method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 245 (2021) 118935 (SCI, 期刊, JCR一区, IF:3.232)
(3) Huai-Qian Wang* and Hui-Fang Li, Probing the structural and electronic properties of small vanadium dioxide clusters by density functional theory and comparison with experimental photoelectron spectroscopy. Journal of Chemical Physics 137(2012) 164304 (SCI, top期刊, JCR一区, IF:3.333, Times Cited:16)
(4) Hui-Fang Li and Huai-Qian Wang*, Probing the stability of neutral and anionic transition- metal-doped golden cage nanoclusters: M@Au16 (M=Sc, Ti, V). Physical Chemistry Chemical Physics 16 (2014) 244-254 (SCI, top期刊, JCR一区, IF: 4.493, Times Cited: 17)
(5) Huai-Qian Wang*, Hui-Fang Li, and Xiao-Yu Kuang, Probing the structural and electronic properties of small vanadium monoxide clusters. Physical Chemistry Chemical Physics 14 (2012) 5272-5283(SCI, top期刊, JCR一区,IF:4.493,Times Cited:17)
(6) Huai-Qian Wang, Xiao-Yu Kuang and Hui-Fang Li, Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters. Physical Chemistry Chemical Physics 12 (2010) 5156-5165 (SCI, top期刊, JCR一区, IF: 4.493, Times Cited: 79)
(7) Hui-Fang Li, Huai-Qian Wang*, and Xiao-Yu Kuang, Optical and magnetic properties of transition-metal ions in tetrahedral and octahedral compounds. Science China Physics, Mechanics & Astronomy 54 (2011) 1796-1800 (SCI, top期刊, JCR一区, IF:4.226, Times Cited: 4)
(8) Huai-Qian Wang, Xiao-Yu Kuang, Hui-Fang Li, and Ai-Jie Mao, Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF6·6H2O crystal. Journal of Alloys and Compounds 468 (2009) 1-6 (SCI, top期刊, JCR一区, IF:4.175, Times Cited: 3)
(9) Yi-Wei Fan, Huai-Qian Wang* and Hui-Fang Li, Probing the structural and electronic properties of anionic europium-doped silicon clusters by density functional theory and comparison of experimental photoelectron spectroscopy. Chemical Physics 538 (2020) 110918 (SCI, JCR三区, IF:1.822)
(10) Yi-Wei Fan, Huai-Qian Wang* and Hui-Fang Li, The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters. Journal of Molecular Modeling 25 (2019) 221 (SCI, JCR二区, IF:1.871)
(11) Huai-Qian Wang* and Hui-Fang Li, A combined stochastic search and density functional theory study on the neutral and charged silicon-based clusters MSi6 (M=La, Ce, Yb and Lu). RSC Advances 4 (2014) 29782-29793 (SCI, JCR一区, IF:3.84, Times Cited: 16)
(12) Huai-Qian Wang* and Hui-Fang Li, Structure identification of endohedral golden cage nanoclusters. RSC Advances 5 (2015) 94685-94693 (SCI, JCR一区, IF:3.84, Times Cited: 5)
(13) Huai-Qian Wang, Xiao-Yu Kuang, and Hui-Fang Li, Structural, electronic, and magnetic properties of gold cluster anions doped with zinc: AunZn– (2≤n≤10). The Journal of Physical Chemistry A 113 (2009) 14022-14028 (SCI, JCR二区, IF:2.899, Times Cited: 21)
(14) Huai-Qian Wang*, Hui-Fang Li and Li-Xin Zheng, Doping golden cage clusters M@Au16q (M=Cr, Mn; q=0, −1) with adjustable magnetic properties. Journal of Magnetism and Magnetic Materials 344 (2013) 79-84 (SCI, JCR二区, IF:2.63, Times Cited: 6)
(15) Huai-Qian Wang*, Hui-Fang Li, Jia-Xian Wang and Xiao-Yu Kuang, Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study. Journal of Molecular Modeling 18 (2012) 2993-3001 (SCI, JCR二区, IF:1.871, Times Cited: 17)
(16) Huai-Qian Wang* and Hui-Fang Li, Probing the structural and electronic properties of Al-doped small niobium clusters. Chemical Physics Letters 554 (2012) 231-235 (SCI, JCR二区, IF:2.291, Times Cited: 10)
(17) Huai-Qian Wang, Xiao-Yu Kuang, and Hui-Fang Li, EPR and optical spectra of Ni2+-VAg in silver chloride. Molecular Physics 107 (2009) 621-627 (SCI, JCR三区, IF:1.634, Times Cited: 1)
(18) Huai-Qian Wang, Xiao-Yu Kuang, and Hui-Fang Li, Studies of EPR theory and trigonal distortion of the (NiX6)4- clusters (X = halide ion) in the series of perovskite crystals AMX3 (A = Rb, Cs; M = Cd, Mg; X = halide ion). Chemical Physics Letters 460 (2008) 365-369 (SCI, JCR二区, IF:2.291, Times Cited: 7)
(19) Huai-Qian Wang* and Hui-Fang Li, Density functional study on structures, stabilities, electronic and magnetic properties of NbnO (n=3-10) clusters. Computational and Theoretical Chemistry 1006 (2013) 70-75 (SCI, JCR三区, IF:1.437, Times Cited: 5)
(20) Hui-Fang Li, Huai-Qian Wang*, Stabilization of golden cages by encapsulation of a single transition metal atom, Royal Society Open Science 5 (2018) 171019 (SCI, JCR二区, IF:2.515, Times Cited: 7)
(21) Lin Sun, Huai-Qian Wang*, Meng Wu, Hui-Fang Li, Theoretical study on structure stability and magnetic properties of SnnSm (n=1~9) clusters. Chemical Journal of Chinese Universities 37(10) (2016) 1840-1848 (SCI, JCR四区, IF: 0.954, Times Cited: 1) (第一作者为本科生)
(22) Li-Mei Chen, Huai-Qian Wang*, and Li-Xin Zheng, DFT study of the structures and properties of NbnAl clusters. Journal of Huaqiao University (Natural Science) 34 (2013) 627-631
(23) Shan Wu, Huai-Qian Wang*, Jia-Qi Li, Ying-Yu Li, Yi-Nan Yu, and Jia Han, Density functional Theory study of the structures and relative stabilities of platinum clusters. Journal of Huaqiao University (Natural Science) 36 (2015) 35-39(第一作者为本科生)
(24) Hui-Fang Li and Huai-Qian Wang*, Determination structure-property of lanthanide organometallic sandwich compounds using density functional theory. Nanoscience and Nanometrology 3(2) (2017) 40-45
(25) Xian-Ming Jiang, Huai-Qian Wang*, Yu Cao, Zhi-Hui Sun, Yu-Fang Cao, and Wei-Bin Wu, Structure prediction and photoelectron spectroscopy study of rare earth-doped silicon-based clusters: Si7q (M=Eu, Sm, Yb; q=0,-1). Journal of Chinese Universities 39 (9): (2018) 1976-1984 (SCI, JCR四区, IF: 0.954) (第一作者为本科生)
(26) Qian Zhan, Xi-Lin Tian, Hui-Fang Li, Han-Chen Zhang, Yan Zhu, Kai Feng, Yi-Wei Fan and Huai-Qian Wang*, Probing the structural, electronic, and adsorptive properties of Au16O2–clusters. Journal of Molecular Modeling 26 (2020) 337 (SCI, JCR二区, IF:1.871) (第一作者为本科生)
(27) Yu-Kun Zhang, Yu-Qing Fu, Huai-Qian Wang, Hui-Fang Li, Shu-Wan Pan, and Yong-Zhao Du, High resolution integral imaging display by using a microstructure array. Journal of Optical Technology, 86 (2019) 100-104 (SCI, JCR四区, IF: 0.517
(28) Xiang-Ying Sun, Zhen-Fa Qin, Jiang-Shan Shen, Xue-Gong Cao,a Bin Liu and Huai-Qian Wang, A Cu(ii) coordination polymer-based catalytic sensing system for detecting cysteine and sulfur anions. Analytical Methods, 10 (2018) 4387-4393 (SCI, JCR二区, IF :2.596, Times Cited: 3)
(29) Xiang-Ying Sun, Lu-Lu Wu, Jiang-Shan Shen, Xue-Gong Cao, Cunjin Wen, Bin Liu and Huai-Qian Wang, Highly selective and sensitive sensing for Al3+ and F− based on green photoluminescent carbon dots. RSC Advances 6 (2016) 97346- 97351 (SCI, JCR一区, IF :3.84, Times Cited: 3)
(30) Hui-Fang Li, Xiao-Yu Kuang, and Huai-Qian Wang, Probing the structural and magnetic properties of transition metal-benzene anion complexes. Dalton Transactions 40 (2011) 4578 -4589 (SCI, JCR一区, IF:4.197, Times Cited: 7)
(31) Hui-Fang Li, Xiao-Yu Kuang, and Huai-Qian Wang, Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: MSi6 (M = Pr, Gd, Ho). Physics Letters A 375 (2011) 2836-2844(SCI, JCR二区, IF:2.009, Times Cited: 22)
(32) Jian-Bing Gu, Xiang-Dong Yang, Huai-Qian Wang, and Hui-Fang Li, Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (). Chinese Physics B 21 (2012) 043102 (SCI, JCR二区, IF:1.376, Times Cited:8)
(33) Chen-Ju Wang, Xiao-Yu Kuang, Huai-Qian Wang, Hui-Fang Li, and Ai-Jie Mao, Geometries, stabilities, electronic, and magnetic properties of small aluminum cluster anions doped with iron: A density functional theory study. Computational and Theoretical Chemistry 980 (2012) 7-14 (SCI, JCR三区, IF:1.437, Times Cited: 5)
(34) Chen-Ju Wang, Xiao-Yu Kuang*, Huai-Qian Wang, Hui-Fang Li, Jian-Bing Gu,
and Jun Liu, Density-functional investigation of the geometries, stabilities, electronic, and magnetic properties of gold cluster anions doped with aluminum: AunA1-. Computational and Theoretical Chemistry 1002 (2012) 31-36 (SCI, JCR三区, IF:1.437, Times Cited: 19)
(35) Peng Shao, Xiao-Yu Kuang, Ya-Ru Zhao, Huai-Qian Wang, and Yan-Fang Li, Structural, electronic and magnetic properties of gold doped with calcium: AunCa (n=1-8). Molecular Physics 109 (2011) 315-323 (SCI, JCR三区, IF:1.634, Times Cited:13)
(36) Ming-Min Zhong, Xiao-Yu Kuang, Huai-Qian Wang, Hui-Fang Li, Ya-Ru Zhao, Density functional study of structural and electronic properties of tetra-aluminum oxide (,) clusters. Molecular Physics 109 (2011) 603-612 (SCI, JCR三区, IF:1.634, Times Cited: 5)
(37) Peng Lu, Xiao-Yu Kuang, Hui-Fang Li, and Huai-Qian Wang, Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4. International Journal of Quantum Chemistry 111 (2011) 4433-4442 (SCI, JCR三区, IF:2.263, Times Cited: 1)
(38) Yan-Fang Li, Xiao-Yu Kuang, Ming-Liang Gao, Ya-Ru Zhao, and Huai-Qian Wang, Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+ coordination complex in the sulfate alums series: a ligand field theory study. Chinese Physics B 18 (2009) 2967-2974 (SCI, JCR二区, IF: 1.376, Times Cited: 4)
(39) Ming-Liang Gao, Xiao-Yu Kuang, Hui-Fang Li, and Huai-Qian Wang, Effects of concentration, temperature and hydrostatic pressure on the local lattice structure of Ni2+ doped Zn(BF4)2·6H2O crystal. Zeitschrift für Naturforschung 64a (2009) 511-517 (SCI, JCR四区, IF:0.94, Times Cited: 1)
(40) Li-Xia Wang, Xiao-Yu Kuang, Hui-Fang Li, and Huai-Qian Wang, Theoretical study of local structure and ground-state splitting of Cs2NaMF6 (M= Al, Ga): Cr3+ complex molecule systems. Acta Physica Sinica 59 (2010) 6501-6507 (SCI, JCR四区, IF:1.003, Times Cited: 3)
(41) Hui-Fang Li, Xiao-Yu Kuang, and Huai-Qian Wang, Local structural properties of (NiF6)4- clusters in perovskite fluorides RbMF3 series: EPR and optical spectra study in tetragonal and trigonal ligand field. Chemical Physics Letters 462 (2008) 133-137 (SCI, JCR二区, IF:2.291, Times Cited: 5)
(42) Hui-Fang Li, Xiao-Yu Kuang, and Huai-Qian Wang, Investigations of local lattice structure and the effects of orbital reduction factor on the g factors of trigonal [Ni(H2O)6]2+ cluster in NiTiF6·6H2O and ZnSiF6·6H2O crystals at different temperatures. Zeitschriftfür Naturforschung 63a (2008) 609-615 (SCI, JCR四区, IF:1.432, Times Cited: 1)
(43) Hui-Fang Li, Xiao-Yu Kuang, and Huai-Qian Wang, Effect on the EPR and local lattice structure distortion of V3+ ion doping corundum crystal: Three models studies. Molecular Physics 106 (2008) 1879-1885(SCI, JCR三区, IF:1.634, Times Cited: 1)
(44) Yang-Mei Chen, Xiao-Yu Kuang, Xiao-Wei Sheng, Huai-Qian Wang, Peng Shao, and Min-Ming Zhong, Investigation of carbon monoxide adsorption on cationic gold-palladium clusters. Zeitschrift für Naturforschung 68a (2013) 651-658 (SCI, JCR四区, IF:1.432, Times Cited:
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