1. Die Dong, Kuang Xiao-Yu, Guo Jian-Jun,Wang Hui, Zhou Kang-Wei
Optical absorption and EPR study of the octahedral Fe3+ center in yttrium aluminum garnet
Physical Review B 2005, 72,073101-073104.
2. Zhu Qin-Sheng, Kuang Xiao-Yu, Tan Xiao-Ming
Algebraic dynamics study for homotrinuclear linear spin cluster in a rotating magnetic field
Physical Review A 2005, 71, 064102-064106
3. Wang Huai-Qian, Kuang Xiao-Yu, Li Hui-Fang
Density functional study of structural and electronic properties of bimetallic copper–gold clusters:comparison with pure and doped gold clusters
Physical Chemistry Chemical Physics 2010, 12, 5156-5165.
4. Lu Cheng, Kuang Xiao-Yu, Zhu Qin-Sheng
Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory
Journal of Physical Chemitry B 2008,112,13898-13905.
5. Kuang Xiao-Yu, Zhou Kang-Wei
Quantum-Admixture Model of High-Spin ↔ Low-Spin Transition for Ferrous Complex Molecules
Journal of Physical Chemitry A 2005, 109, 10129-10137.
6. Kuang Xiao-Yu, Lu Cheng
Characterization of Electronic Transition Energies and Trigonal Distortion of the (FeO6)9- Coordination Complex in the Al2O3:Fe3+ System: A Simple Method for Transition-Metal Ions in a Trigonal Ligand Field
Journal of Physical Chemitry A 2006, 110, 11353-11358.
7. Mao Ai-Jie, Kuang Xiao-Yu, Hui Wang, Lu Cheng
EPR Theoretical Study of Local Molecular Structure and Thermal Expansion Coefficient for Octahedral Mn2+ Centers in Zinc Fluosilicate
Journal of Physical Chemitry A 2006, 110,5869-5873.
8. Lu Cheng, Kuang Xiao-Yu, Tan Xiao-Ming, Yang Xiong
Theoretical Investigation of Electron Paramagnetic Resonance Spectra and Local Structure Distortion for Mn2+ Ions in CaCO3:Mn2+ System: A Simple Model for Mn2+ Ions in a Trigonal Ligand Field
Journal of Physical Chemitry A 2007,111, 2783-2789.
9. Lu Cheng, Kuang Xiao-Yu, Zhou Kang-Wei
A ULFC Method for d4(D2d) Ions and a Study of the Spin Singlets Contributions to Zero-Field Splitting of Cr2+ Ions in Zinc Sulfide Crystals
Journal of Physical Chemitry A 2007,111,11110-11115.
10. Mao Ai-Jie, Kuang Xiao-Yu
Tetragonal Distortion of Structural Defects in Cr3+ Doped in Several Perovskites Calculated from the EPR and Optical Data: A Complete Energy Matrix Study
Journal of Physical Chemitry A 2008, 112, 7280-7285.
11. Kuang Xiao-Yu, Mao Ai-Jie, Wang Hui
Local Lattice Structure Study of the Octahedral (CrO6)9- Clusters for Cr3+ Ion Doping in a Variety of Oxide Crystals by Simulating the Corresponding EPR and Optical Spectra
Journal of Physical Chemitry A 2008, 112, 737-743.
12. Wang Huai-Qian, Kuang Xiao-Yu, Li Hui-Fang
Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: AunZn− (2 ≤ n≤ 10)
Journal of Physical Chemitry A 2009, 113, 14022-14028.
13. Li Yan-Fang, Kuang Xiao-Yu, Wang Su-Juan, Zhao Ya-Ru
Geometries, Stabilities, and Electronic Properties of Small Anion Mg-Doped Gold Clusters: A Density Functional Theory Study
Journal of Physical Chemitry A 2010, 114, 11691-11698
14. Kuang Xiao-Yu, Tan Xiao-Ming, Zhou Kang-Wei
EPR theoretical investigation of substitution site and local lattice structure of tetragonal Cr2+ in cadmium thiogallate
EPR zero-field splitting parameters and structural distortion study of Mn2+-doped (CH3)4NCdCl3 crystal in high-temperature phases
Chemical Physics Letters 2006, 426, 77-80.
17. Fu Cheng-Guo, Kuang Xiao-Yu, Wang Hui, Yang Xiong, Tan Xiao-Ming
EPR theoretical study of local lattice structure on Mn2+ ion doped in calcite and differences between single crystal and fresh water snail, Pila globosa
Chemical Physics Letters 2006, 423, 297-301.
18. Li Ju-Fen, Kuang Xiao-Yu, Mao Ai-Jie, Tan Xiao-Ming
EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide
Chemical Physics Letters 2006,429,266-270.
19. Yang Xiong, Kuang Xiao-Yu
EPR theoretical study of hydrostatic pressure and temperature dependence of local lattice structure for [Mn(H2O)6]2+ octahedral complex in the Zn(BF4)2 · 6H2O:Mn2+ system
Chemical Physics Letters 2007, 444, 101-106
20. Li Jin-Hong, Kuang Xiao-Yu, Duan Mei-Ling, Jiao Zhao-Yong
Theoretical study of local lattice structure of Fe3+–VM system in iron-doped AMF3 crystals
Chemical Physics Letters 2007, 436, 133-138.
21. Wang Hui, Kuang Xiao-Yu, Mao Ai-Jie, Yang Xiong
Effect on the EPR and site symmetry of Cr3+ ions doping spinel crystals: A complete energy matrices study
Chemical Physics Letters 2007, 436, 194-198.
22. Huang Jin-Ling, Kuang Xiao-Yu, Mao Ai-Jie, Wang Hui
Local structure and EPR studies of octahedral (MnO6)2+ cluster in the series of zinc fluoride hexahydrate
Chemical Physics Letters 2007, 442, 460-463.
23. Cai-Xia Zhang, Xiao-Yu Kuang, Guang-Dong Li, Hui Wang
Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets
Studies of EPR theory and trigonal distortion of the [Cr(H2O)6]3+ cluster in ferroelectric guanidinium aluminum sulfate hexahydrate (GASH): Cr3+ system at different temperatures
Chemical Physics Letters 2007, 442,468-473.
26. Hui-Fang Li, Xiao-Yu Kuang, Huai-Qian Wang
Local structural properties of (NiF6)4− clusters in perovskite fluorides RbMF3 (M = Cd2+, Ca2+, Mg2+) series: EPR and optical spectra study in tetragonal and trigonal ligand field
Chemical Physics Letters 2008, 462, 133-137.
27. Huai-Qian Wang, Xiao-Yu Kuang, 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 2008,460,365-369.
28. Li Ying, Kuang Xiao-Yu, Li Hui-Li, Mao Ai-Jie, Tang Li-Juan
Investigation of the EPR and local defect structures for (FeO6)9− and (MnO6)10− clusters in TiO2 crystal at different temperature
Chemical Physics Letters 2008,461,160-163.
29. Huang Jin-Ling, Kuang Xiao-Yu, Li Ying
Investigation of optical spectra and local structure for (CrF6)3− cluster in Cs2NaAlF6:Cr3+ and Cs2NaGa F6:Cr3+ systems
Study of local structures and optical spectra for octahedral Fe3+ centers in a series of garnet crystals A3B2C3O12 (A = Cd, Ca; B = Al, Ga, Sc, In; C = Ge, Si)