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Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er3+ centres in YVO4 and ScVO4 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 卷号: 150, 页码: 829-836
Authors:  Chai, Rui-Peng;  Hao, Dan-Hui;  Kuang, Xiao-Yu;  Liang, Liang;  scu_xykuang@163.com
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Epr Parameters  Local Lattice Structure  Covalent Bonding Effect  J-j Mixing Effect  
Accurate calculations of the high-pressure elastic constants based on the first-principles 期刊论文
CHINESE PHYSICS B, 2015, 卷号: 24, 期号: 8, 页码: -
Authors:  Wang Chen-Ju;  Gu Jian-Bing;  Kuang Xiao-Yu;  Yang Xiang-Dong;  scu_kxy@163.com
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Accurate Calculation  Elastic Constants  High-pressure  First-principles  
Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 卷号: 111, 期号: 15, 页码: 4433-4442
Authors:  Lu, Peng;  Kuang, Xiao-Yu;  Li, Hui-Fang;  Wang, Huai-Qian
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barrier height  electronic structure method  direct classical trajectory calculation  MP2/cc-pVDZ  BOMD  
Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 卷号: 111, 期号: 15, 页码: 4433-4442
Authors:  Lu, Peng;  Kuang, Xiao-Yu;  Li, Hui-Fang;  Wang, Huai-Qian
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barrier height  electronic structure method  direct classical trajectory calculation  MP2/cc-pVDZ  BOMD  
Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness 期刊论文
EPL, 2011, 卷号: 95, 期号: 6, 页码: 6
Authors:  Wang, Zhen-Hua;  Kuang, Xiao-Yu;  Zhong, Ming-Min;  Lu, Peng;  Mao, Ai-Jie;  Huang, Xiao-Fen
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Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters 期刊论文
PHYSICA B-CONDENSED MATTER, 2011, 卷号: 406, 期号: 17, 页码: 3160-3165
Authors:  Die Dong;  Kuang Xiao-Yu;  Zhu Bing;  Guo Jian-Jun
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AunSc cluster  Geometrical structure  Electronic and magnetic property  
Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters 期刊论文
PHYSICA B-CONDENSED MATTER, 2011, 卷号: 406, 期号: 17, 页码: 3160-3165
Authors:  Die Dong;  Kuang Xiao-Yu;  Zhu Bing;  Guo Jian-Jun
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AunSc cluster  Geometrical structure  Electronic and magnetic property  
Investigation of the local structure and ZFS parameter for Ni2+ (V2+) ions in Zinc Fluosilicate at different pressure 期刊论文
CHEMICAL PHYSICS LETTERS, 2011, 卷号: 512, 期号: 4-6, 页码: 263-268
Authors:  Li, Cheng-Gang;  Kuang, Xiao-Yu;  Zhao, Ya-Ru;  Chai, Rui-Peng;  Li, Hui
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Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si-6 (M = Pr, Gd, Ho) 期刊论文
PHYSICS LETTERS A, 2011, 卷号: 375, 期号: 30-31, 页码: 2836-2844
Authors:  Li, Hui-Fang;  Kuang, Xiao-Yu;  Wang, Huai-Qian
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Density functional theory  Photoelectron spectra  M@Si-6(-) (M = Pr, Gd, Ho) clusters  Electronic properties  
Analysis of Ground-State Zero-Field Splitting for Mn2+ in ZnNbOF5 center dot 6(H2O) and CoNbOF5 center dot 6(H2O) 期刊论文
CHINESE PHYSICS LETTERS, 2011, 卷号: 28, 期号: 6, 页码: 3
Authors:  Li Ju-Fen;  Kuang Xiao-Yu
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