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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：105/0  |  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  
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
作者:  Li, Cheng-Gang;  Kuang, Xiao-Yu;  Zhao, Ya-Ru;  Chai, Rui-Peng;  Li, Hui
收藏  |  浏览/下载：90/0  |  提交时间：2021/02/02
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：96/0  |  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  
Theoretical investigations of the electronic and magnetic structures for the [CoCl4](2-) cluster in Cs3CoCl5 crystal 期刊论文
CHEMICAL PHYSICS LETTERS, 2011, 卷号: 504, 期号: 4-6, 页码: 170-174
作者:  Qu, Ting;  Kuang, Xiao-Yu;  Li, Yan-Fang;  Chai, Rui-Peng
收藏  |  浏览/下载：94/0  |  提交时间：2021/02/02
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
Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters 期刊论文
MOLECULAR PHYSICS, 2011, 卷号: 109, 期号: 4, 页码: 603-612
作者:  Zhong, Ming-Min;  Kuang, Xiao-Yu;  Wang, Huai-Qian;  Li, Hui-Fang;  Zhao, Ya-Ru
收藏  |  浏览/下载：144/0  |  提交时间：2021/02/02
aluminum oxide clusters  geometric structure  relative stability  electronic property  
Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8) 期刊论文
MOLECULAR PHYSICS, 2011, 卷号: 109, 期号: 2, 页码: 315-323
作者:  Shao, Peng;  Kuang, Xiao-Yu;  Zhao, Ya-Ru;  Wang, Huai-Qian;  Li, Yan-Fang
收藏  |  浏览/下载：169/0  |  提交时间：2021/02/02
AunCa clusters  geometrical configuration  density function method  
Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters 期刊论文
MOLECULAR PHYSICS, 2011, 卷号: 109, 期号: 16, 页码: 2057-2068
作者:  Lu, Peng;  Kuang, Xiao-Yu;  Mao, Ai-Jie;  Wang, Zhen-Hua;  Zhao, Ya-Ru
收藏  |  浏览/下载：116/0  |  提交时间：2021/02/02
silver-doped gold cluster  geometric structure  electronic property  density functional theory  relative stability