中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
机构
金属研究所 [3]
大连化学物理研究所 [1]
采集方式
OAI收割 [4]
内容类型
期刊论文 [4]
发表日期
2011 [1]
2009 [1]
2008 [1]
2004 [1]
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Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations
期刊论文
OAI收割
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2011, 卷号: 8, 期号: 12, 页码: 2423-2428
作者:
Li, Zhe
;
Chen, Xiang-Rong
;
Lan, Jun-Qing
;
Bai, Yu-Lin
  |  
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2021/02/02
Pseudopotential Density-Functional Theory
Langevin Molecular Dynamics Annealing Technique
Time-Dependent Local Density-Functional Formalism
Silicon Cluster
Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface
期刊论文
OAI收割
physical review b, 2009, 卷号: 79, 期号: 20
作者:
Zeng, Zhen-Hua
;
Da Silva, Juarez L. F.
;
Deng, Hui-Qiu
;
Li, Wei-Xue
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2015/11/12
adsorption
charge exchange
core levels
density functional theory
nitrogen compounds
platinum
pseudopotential methods
vibrational modes
work function
Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations
期刊论文
OAI收割
Physical Review B, 2008, 卷号: 78, 期号: 23
X. Zhang
;
C. Y. Wang
;
G. Lu
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2012/04/13
aluminium
density functional theory
electronic density of states
Fermi level
pseudopotential methods
energy-density functionals
wave basis-set
molecular-dynamics
metals
systems
First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7)
期刊论文
OAI收割
Physica B-Condensed Matter, 2004, 卷号: 351, 期号: 1-2, 页码: 197-203
X. R. Chen
;
Y. Cheng
;
X. L. Zhou
;
Y. L. Bai
;
J. Zhu
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2012/04/14
Pseudopotential density-functional theory
Langevin molecular dynamics
annealing technique
sulfur clusters
langevin molecular-dynamics
ab-initio
electronic-structure
liquid
sulfur
ci method
silicon
pseudopotentials
cycloheptasulfur
spectroscopy