| 1 |
Study on the ground-state splitting and the local lattice distortion of alpha-Al2O3: Fe3+ system
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期刊论文 |
Kuang Xiao-Yu|Li Hui|Mao Ai-Jie|Wang Zhen-Hua| |
| 2 |
High-temperature- and high-pressure-induced formation of the Laves-phase compound XeS2
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期刊论文 |
Xiang, Shikai|Kuang, Xiaoyu|Bi, Yan|Chen, Haiyan| |
| 3 |
Probing the Structural, Bonding, and Magnetic Properties of Cobalt Coordination Complexes: Co-Benzene, Co-Pyridine, and Co-Pyrimidine
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期刊论文 |
Shao, Peng|Kuang, Xiao-Yu|Ding, Li-Ping| |
| 4 |
Calculating and Modeling the Exchange Energies of Homonuclear and Heteronuclear Alkali Dimers Based on the Surface Integral Method
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期刊论文 |
Chen, Y. M.|Kuang, X. Y.|Sheng, X. W.|Yan, X. Z.| |
| 5 |
Structural and Electronic Properties of Ruthenium-Doped Germanium Clusters
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期刊论文 |
Lu, Cheng|Luis Cabellos, Jose|Mondal, Sukanta|Merino, Gabriel| |
| 6 |
Structural stability and elastic properties of IrSi in B31 and B20-phase from first-principles calculations
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期刊论文 |
Kuang, Xiao-Yu|Jin, Yuan-Yuan|Yan, Xiao-Zhen|Huang, Xiao-Fen| |
| 7 |
Phase stability, mechanical properties, hardness, and possible reactive routing of chromium triboride from first-principle investigations
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期刊论文 |
Wang, Zhen-Hua|Shao, Peng|Ding, Li-Ping|Huang, Xiao-Fen| |
| 8 |
Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg-17 Cluster
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期刊论文 |
Jin, Yuanyuan|Xing, Xiaodong|Merino, Gabriel|Hermann, Andreas| |
| 9 |
Probing the structural and electronic properties of small aluminum dideuteride clusters
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期刊论文 |
Kuang, Xiao-Yu|Ding, Li-Ping|Zhong, Ming-Min|Zhao, Ya-Ru| |
| 10 |
Investigation of the local structure and EPR spectra for Nd3+ in Bi4Ge3O12
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期刊论文 |
Kuang, Xiao-Yu|Li, Cheng-Gang|Wang, Zhen-Hua|Sheng, Xiao-Wei| |
| 11 |
Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgnSm (n+m
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期刊论文 |
Ding, Li-Ping|Shao, Peng|Jin, Yuan-Yuan|Li, Hong-Hong| |
| 12 |
Structures, electrophilic properties, and hydrogen bonds of cytidine, uridine, and their radical anions: Microhydration effects
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期刊论文 |
Shao, Peng|Kuang, Xiao-Yu|Ding, Li-Ping|Zhao, Ya-Ru| |
| 13 |
Formation and properties of iron-based magnetic superhalogens: A theoretical study
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期刊论文 |
Kuang, Xiao-Yu|Shao, Peng|Zhong, Ming-Min|Zhao, Ya-Ru| |
| 14 |
Effect of pressure on structural phase transition and elastic properties in NiSi
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期刊论文 |
Jin, Yuan-Yuan|Kuang, Xiao-Yu|Wang, Zhen-Hua|Huang, Xiao-Fen| |
| 15 |
Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment
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期刊论文 |
Gou, Dezhi|Kuang, Xiaoyu|Gao, Yufeng|Huo, Dongming| |
| 16 |
Structural Evolutions and Crystal Field Characterizations of Tm-Doped YAlO3: New Theoretical Insights
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期刊论文 |
Yeung, Yauyuen|Kuang, Xiaoyu|Wang, Jingjing|Zhu, Yongsheng| |
| 17 |
Probing the low-energy structures of aluminum-magnesium alloy clusters: a detailed study
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期刊论文 |
Kuang, Xiaoyu|Xia, Xinxin|Lu, Cheng|Maroulis, George| |
| 18 |
Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters
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期刊论文 |
Lu, Cheng|Jin, Yuanyuan|Xia, Xinxin|Maroulis, George| |
| 19 |
Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Nbn-1Co (n=2-9) clusters: Comparison with pure niobium clusters
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期刊论文 |
Ding, Li-Ping|Shao, Peng|Han, Li-Li|Lu, Ting-Ting| |
| 20 |
Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages
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期刊论文 |
Kuang, Xiao Yu|Jin, Yuan Yuan|Lu, Cheng|Xing, Xiao Dong| |
| 21 |
A first principle study of pressure-induced effects on phase transitions, band structures and elasticity of zinc oxide
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期刊论文 |
Kuang, Xiao-Yu|Kang, Shu-Ying|Zhong, Ming-Min|Mao, Ai-Jie| |
| 22 |
Pressure effect on the properties of magnetic moments and phase transitions in YMnO3 from first principles
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期刊论文 |
Tian, Hao|Mao, Ai-Jie|Deng, Li-Juan|Kuang, Xiao-Yu| |
| 23 |
First-principles study on the elastic, electronic and thermodynamic properties of ErNi2B2C under high pressure
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期刊论文 |
Mao Ai-Jie|Kuang Fang-Guang|Wang Zhen-Hua|Sheng Xiao-Wei| |
| 24 |
Topological phase transition and gate-controlled charge transfer in minimal topological-spin qubit circuit
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期刊论文 |
Kuang, Xiao-Yu|Zhong, Ming-Min|Yang, Zai-Xiu|Li, Hui| |
| 25 |
Interdot Coulomb correlation effects and spin-orbit coupling in two carbon nanotube quantum dots
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期刊论文 |
Kuang, Xiao-Yu|Zhong, Ming-Min|Shao, Peng|Li, Hui| |
| 26 |
Accurate calculations of the high-pressure elastic constants based on the first-principles
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期刊论文 |
Wang Chen-Ju|Gu Jian-Bing|Kuang Xiao-Yu|Yang Xiang-Dong| |
| 27 |
Ab initio study on physical properties of wurtzite, zincblende, and rocksalt structures of zinc oxide using revised functionals
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期刊论文 |
Kuang, Xiao-Yu|Kang, Shu-Ying|Zhong, Ming-Min|Sun, Xiao-Wei| |
| 28 |
Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: S-n(Q) (n=3-20, Q=0, +/- 1)
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期刊论文 |
Wang, Jingjing|Lv, Jian|Zhang, Chuanzhao|Ju, Meng| |
| 29 |
Investigations of defect structure and EPR parameters for tetragonal Nd3+ centers in AWO(4) (A=Ca, Sr, Pb) crystals by superposition model analysis
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期刊论文 |
Li, Hui|Kuang, Xiao-Yu|Mao, Ai-Jie|Wang, Zhen-Hua| |
| 30 |
Semi-empirical calculations of radiative rates for parity-forbidden transitions within the 4f(2) configuration of Ba-like ions La+, Ce2+, Pr3+ and Nd4+ and 4f(12) configuration of Dy-like Yb4+
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期刊论文 |
Li, Hui|Kuang, Xiao-Yu|Yeung, Yau Yuen| |
| 31 |
An ab initio study on the electronic and magnetic properties of MgO with intrinsic defects
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期刊论文 |
Kuang, Fang-Guang|Kang, Shu-Ying|Kuang, Xiao-Yu|Chen, Qi-Feng| |
| 32 |
An electron paramagnetic resonance analysis for Fe3+-V-O in pbTiO(3): Fe3+
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期刊论文 |
Wu, Zhi-Yan|Kuang, Xiao-Yu|Li, Hui|Mao, Ai-Jie| |
| 33 |
Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+ doped yttrium aluminum borate
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期刊论文 |
Wang, Jingjing|Zhang, Chuanzhao|Zhu, Yongsheng|Yeung, Yauyuen| |
| 34 |
Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters
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期刊论文 |
Wang, Jingjing|Lv, Jian|Ding, Liping|Ju, Meng| |
| 35 |
The mechanical properties of MoN under high pressure and effect of metallic bonding on its hardness
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期刊论文 |
Kuang, Xiao-Yu|Wang, Zhen-Hua|Zhong, Ming-Min|Huang, Xiao-Fen| |
| 36 |
Large polarization and dielectric response in epitaxial SrZrO3 films
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期刊论文 |
Zhao, Hong Jian|Cui, Yingqi|Li, Hui|Kuang, Xiao-Yu| |
| 37 |
Theoretical calculations of energies, and radiative rates for parity-forbidden transitions within the 4f(3) configuration in La-like ions Pr2+ and Nd3+
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期刊论文 |
Li, Hui|Kuang, Xiao-Yu|Yeung, Yau Yuen| |
| 38 |
Analyzing and modeling the interaction potential of the ground-state beryllium dimer
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期刊论文 |
Sheng, X. W.|Kuang, X. Y.|Li, P.|Tang, K. T.| |
| 39 |
Prediction of Stable Ruthenium Silicides from First-Principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties
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期刊论文 |
Zhou, Dawei|Li, Peifang|Bao, Gang|Hermann, Andreas| |
| 40 |
Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)(n)(mu) (n=1-8, mu=0, +/- 1): insights and perspectives
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期刊论文 |
Lu, Cheng|Wang, Jing-Jing|Jin, Yuan-Yuan|Maroulis, George| |
| 41 |
Theoretical investigation on the structural phase transition, elastic properties and hardness of RhSi under high pressure
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期刊论文 |
Kuang, Xiao-Yu|Jin, Yuan-Yuan|Lu, Cheng|Huang, Xiao-Fen| |
| 42 |
Theoretical search for potential candidates as building blocks of hyperhalogens: BS2 and CrO4 molecules
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期刊论文 |
Kuang, Xiao-Yu|Shao, Peng|Zhong, Ming-Min|Zhao, Ya-Ru| |
| 43 |
Chemisorption-induced two- to three-dimensions structural transformations in gold pentamer (CO)(n)Au-5(-) (n=0-5)
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期刊论文 |
Kuang, Xiao-Yu|Wang, Zhen-Hua|Yuan, Hong-kuan|Chen, Hong| |
| 44 |
Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations
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期刊论文 |
Zhang, Chuanzhao|Lu, Cheng|Xu, Hongguang|Zheng, Weijun| |
| 45 |
Studies of EPR spectra and defect structure for Er3+ ions in BaF2 and SrF2 crystals
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期刊论文 |
Li, Hui|Kuang, Xiao-Yu|Mao, Ai-Jie|Li, Cheng-Gang| |
| 46 |
Phase Stability, Physical Properties, and Hardness of Transition-Metal Diborides MB2 (M = Tc, W, Re, and Os): First-Principles Investigations
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期刊论文 |
Wang, Zhen-Hua|Shao, Peng|Ding, Li-Ping|Huang, Xiao-Fen| |
| 47 |
Comparing hydrostatic-pressure- and epitaxial-strain-induced phase transitions in multiferroic PbNiO3 from first principles
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期刊论文 |
Mao, Ai-Jie|Zhao, Hong-Jian|Li, Hui|Kuang, Fang-Guang| |
| 48 |
Exploration of stable stoichiometries, physical properties and hardness in the Rh-Si system: a first-principles study
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期刊论文 |
Zhang, Chuan-Zhao|Ju, Meng|Si, Meng-Ting|Iitaka, Toshiaki| |
| 49 |
Roles of charge state and interatomic distance in the magnetic properties of C-doped MgO
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期刊论文 |
Kuang Xiao-Yu|Kang Shu-Ying|Wang Zhen-Hua|Mao Ai-Jie| |
| 50 |
Zero-field splitting parameters and local structures for tetragonal Cr2+ centers in Cr2+-doped ZnSe semiconductors
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期刊论文 |
Li Hui|Li Hong-Hong|Wu Zhi-Yan|Mao Ai-Jie| |
| 51 |
Magneto-elastic effects and thermodynamic properties of ferromagnetic hcp Co
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期刊论文 |
Kuang, Fang-Guang|Kuang, Xiao-Yu|Kang, Shu-Ying|Mao, Ai-Jie| |
| 52 |
Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters
|
期刊论文 |
Lu, Cheng|Jin, Yuanyuan|Xia, Xinxin|Maroulis, George| |
