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计算机网络信息中心 [11]
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期刊论文 [11]
发表日期
2009 [4]
2008 [3]
2007 [4]
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The interactions of t-d-c-40, t-d-c-56 with x (x = h, f) by density function theory
期刊论文
Journal of computational and theoretical nanoscience, 2009, 卷号: 6, 期号: 7, 页码: 1591-1595
作者:
Zhao, Xuefei
;
Yang, Jin
;
Hao, Ce
;
Li, Shenmin
;
Qiu, Jieshan
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2019/05/09
Binding energy
Potential energy surface
Representative patch
Density functional theory
The interaction between c-70 (d-5h) and x atom (x = h, f)
期刊论文
Journal of molecular structure-theochem, 2009, 卷号: 901, 期号: 1-3, 页码: 66-71
作者:
Sun, Shaopeng
;
Sun, Jinlan
;
Hao, Ce
;
Li, Shenmin
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2019/05/09
C-70
Radical regioisomers
Potential energy surface
Representative patch
Density functional theory
Relativistic density functional theory study on the la-139 chemical shifts and electronic spectra of la-2 @c-72
期刊论文
Journal of computational and theoretical nanoscience, 2009, 卷号: 6, 期号: 2, 页码: 434-438
作者:
Jin, Peng
;
Mi, Weihong
;
Hao, Ce
;
Li, Shenmin
;
Gao, Zhanxian
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2019/05/09
Metallofullerene
La-2 @c-72
Relativistic effect
Nmr
Uv-vis-nir spectrum
The adsorption, vibration and diffusion of hydrogen atoms on platinum low-index surfaces
期刊论文
Journal of computational and theoretical nanoscience, 2009, 卷号: 6, 期号: 2, 页码: 439-448
作者:
Yu, Yanjie
;
Yang, Jin
;
Hao, Ce
;
Zhao, Xuefei
;
Wang, Zexin
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2019/05/09
5-mp
H-pt system
Low-index surfaces
Missing-row reconstruction
Adsorption
Vibration
Subsurface adsorption
Comparative molecular dynamics simulations of histone deacetylase-like protein: binding modes and free energy analysis to hydroxamic acid inhibitors
期刊论文
Proteins-structure function and bioinformatics, 2008, 卷号: 73, 期号: 1, 页码: 134-149
作者:
Yan, Chunli
;
Xiu, Zhilong
;
Li, Xiaohui
;
Li, Shenmin
;
Hao, Ce
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2019/05/09
Histone deacetylase
Histone deacetylase-like protein
Molecular dynamics simulation
Molecular mechanics-poisson-boltzmann surface area (mm-pbsa) method
Molecular mechanics generalized born surface area (mm-gbsa)
Mutagenesis
Hydroxamic acid inhibitor
The interaction between oxygen atom and c-36 (d-6h)
期刊论文
Journal of molecular structure-theochem, 2008, 卷号: 851, 期号: 1-3, 页码: 342-347
作者:
Liang, Chen
;
Yang, Jin
;
Hao, Ce
;
Li, Shenmin
;
Li, Yang
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/05/09
C36o
Potential energy surface (pes)
Density functional theory (dft)
Representative patch
A relativistic density functional study of gaseous uranium tetrahalides
期刊论文
Molecular physics, 2008, 卷号: 106, 期号: 15, 页码: 1907-1912
作者:
Zhang, Yunguang
;
Li, Yude
;
Hao, Ce
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  |  
浏览/下载:18/0
  |  
提交时间:2019/05/09
Uranium tetrahalide
Molecular structures
Vibrational frequencies
Bde
Molecular modeling study of beta-cyclodextrin complexes with (+)-catechin and (-)-epicatechin
期刊论文
Journal of molecular graphics & modelling, 2007, 卷号: 26, 期号: 2, 页码: 420-428
作者:
Yan, Chunli
;
Xiu, Zhilong
;
Li, Xiaohui
;
Hao, Ce
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2019/05/09
Cyclodextrin
(+)-catechin
(-)-epicatechin
Pm3
Inclusion complexation
Hydrogen bond interaction
Theoretical study for quercetin/beta-cyclodextrin complexes: quantum chemical calculations based on the pm3 and oniom12 method
期刊论文
Journal of inclusion phenomena and macrocyclic chemistry, 2007, 卷号: 58, 期号: 3-4, 页码: 337-344
作者:
Yan, Chunli
;
Xiu, Zhilong
;
Li, Xiaohui
;
Teng, Hu
;
Hao, Ce
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/05/09
Cyclodextrin
Quercetin
Pm3
Oniom
Binding energy
Inclusion interaction
Which configuration is more stable for la-2@c-80, d-3d or d-2h? recomputation with zora methods within adf
期刊论文
Journal of physical chemistry c, 2007, 卷号: 111, 期号: 22, 页码: 7862-7867
作者:
Zhang, Junfeng
;
Hao, Ce
;
Li, Shenmin
;
Mi, Weihong
;
Jin, Peng
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/05/09
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