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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
作者:  Lu, Peng;  Kuang, Xiao-Yu;  Li, Hui-Fang;  Wang, Huai-Qian
收藏  |  浏览/下载：106/0  |  提交时间：2021/02/02
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
作者:  Lu, Peng;  Kuang, Xiao-Yu;  Li, Hui-Fang;  Wang, Huai-Qian
收藏  |  浏览/下载：90/0  |  提交时间：2021/02/02
barrier height  electronic structure method  direct classical trajectory calculation  MP2/cc-pVDZ  BOMD  
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
作者:  Li, Hui-Fang;  Kuang, Xiao-Yu;  Wang, Huai-Qian
收藏  |  浏览/下载：97/0  |  提交时间：2021/02/02
Density functional theory  Photoelectron spectra  M@Si-6(-) (M = Pr, Gd, Ho) clusters  Electronic properties  
Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters 期刊论文
PHYSICS LETTERS A, 2011, 卷号: 375, 期号: 18, 页码: 1877-1882
作者:  Li, Yan-Fang;  Kuang, Xiao-Yu;  Wang, Su-Juan;  Li, Yang;  Zhao, Ya-Ru
收藏  |  浏览/下载：102/0  |  提交时间：2021/02/02
AunMg cluster  Density functional theory  Relative stability  Natural population analysis  
Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag-2-doped Si-n (n=1-11) Clusters: A Density-Functional Investigation 期刊论文
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2011, 卷号: 66, 期号: 5, 页码: 353-362
作者:  Zhao, Ya-Ru;  Kuang, Xiao-Yu;  Wang, Su-Juan;  Li, Yan-Fang;  Lu, Peng
收藏  |  浏览/下载：143/0  |  提交时间：2021/02/02
Ag-Si Cluster  Geometric Configuration  Density Function Method  
Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M-2-doped Au-n (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 卷号: 115, 期号: 5, 页码: 569-576
作者:  Zhao, Ya-Ru;  Kuang, Xiao-Yu;  Zheng, Bao-Bing;  Li, Yan-Fang;  Wang, Su-Juan
收藏  |  浏览/下载：94/0  |  提交时间：2021/02/02
Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ (M = Al, Ga) systems 期刊论文
JOURNAL OF LUMINESCENCE, 2010, 卷号: 130, 期号: 3, 页码: 451-454
作者:  Li Ju-Fen;  Kuang Xiao-Yu;  Mao Ai-Jie
收藏  |  浏览/下载：77/0  |  提交时间：2021/02/02
MF3:Fe3+ (M = Al, Ga) system  Local lattice structure distortion  EPR spectrum  Ligand-fields theory  
Comparative study of EPR spectra and crystal field effect on local structure for (NiF6)(4-) coordination complex in Ni2+:ZnF2, NiF2, and Ni2+:MgF2 systems 期刊论文
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2010, 卷号: 247, 期号: 2, 页码: 416-421
作者:  Wang, Su-Juan;  Kuang, Xiao-Yu;  Duan, Mei-Ling;  Zhang, Cai-Xia;  Lu, Cheng
收藏  |  浏览/下载：76/0  |  提交时间：2021/02/02
Comparative study of EPR spectra and crystal field effect on local structure for (NiF6)(4-) coordination complex in Ni2+:ZnF2, NiF2, and Ni2+:MgF2 systems 期刊论文
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2010, 卷号: 247, 期号: 2, 页码: 416-421
作者:  Wang, Su-Juan;  Kuang, Xiao-Yu;  Duan, Mei-Ling;  Zhang, Cai-Xia;  Lu, Cheng
收藏  |  浏览/下载：75/0  |  提交时间：2021/02/02
Study of local structures and optical spectra for octahedral Fe3+ centers in a series of garnet crystals A(3)B(2)C(3)O(12) (A = Cd, Ca; B = Al, Ga, Sc, In; C = Ge, Si) 期刊论文
CHEMICAL PHYSICS LETTERS, 2010, 卷号: 484, 期号: 4-6, 页码: 387-391
作者:  Li, Hui-Li;  Kuang, Xiao-Yu;  Mao, Ai-Jie;  Li, Ying;  Wang, Su-Juan
收藏  |  浏览/下载：84/0  |  提交时间：2021/02/02