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科研机构
北京大学 [29]
内容类型
期刊论文 [28]
会议论文 [1]
发表日期
2009 [29]
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共29条,第1-10条
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发表日期:2009
专题:北京大学
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Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes
期刊论文
journal of chemical theory and computation, 2009
Wang, Qian
;
Sun, Qiang
;
Jena, Puru
;
Kawazoe, Yoshiyuki
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/12
WALLED CARBON NANOTUBES
MOLECULAR-HYDROGEN
AB-INITIO
METAL ION
C-60
TEMPERATURE
CAPACITY
BINDING
WATER
Potential of AlN Nanostructures as Hydrogen Storage Materials
期刊论文
acs nano, 2009
Wang, Qian
;
Sun, Qiang
;
Jena, Puru
;
Kawazoe, Yoshiyuki
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
hydrogen storage
nanostructure with exposed metal sites
cage
tube
cone
wire
ALUMINUM NITRIDE NANOCONES
MOLECULAR-HYDROGEN
NANOTUBES
GROWTH
GAS
ION
Mg-doped GaN nanostructures: Energetics, magnetism, and H-2 adsorption
期刊论文
应用物理学快报, 2009
Wang, Qian
;
Sun, Qiang
;
Jena, Puru
;
Kawazoe, Yoshiyuki
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2015/11/12
adsorption
binding energy
density functional theory
gallium compounds
hydrogen
III-V semiconductors
magnesium
magnetic moments
semiconductor nanotubes
wide band gap semiconductors
HYDROGEN STORAGE
Superhalogen properties of CuFn clusters
期刊论文
journal of chemical physics, 2009
Wang, Q.
;
Sun, Q.
;
Jena, P.
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  |  
浏览/下载:4/0
  |  
提交时间:2015/11/12
ROOM-TEMPERATURE SYNTHESES
ELECTRON-AFFINITIES
OXIDATION-STATE
PTF6-SALTS
GOLD
AUF6
IONIZATION
ANIONS
COPPER
ATOMS
Time-dependent relativistic density functional study of Yb and YbO
期刊论文
中国科学b辑 化学英文版, 2009
Xu WenHua
;
Zhang Yong
;
Liu WenJian
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
lanthanide compound
excited states
f-orbital transitions
time-dependent relativistic density functional theory
exact two-component Hamiltonian
EXCITED-STATES
ELECTRONIC-STRUCTURE
CORRELATION ENERGIES
EXCITATION-ENERGIES
LASER SPECTROSCOPY
PROGRAM PACKAGE
LANTHANIDE
MOLECULES
APPROXIMATION
MONOXIDES
Exact two-component relativistic theory for nuclear magnetic resonance parameters
期刊论文
journal of chemical physics, 2009
Sun, Qiming
;
Liu, Wenjian
;
Xiao, Yunlong
;
Cheng, Lan
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/12
nuclear magnetic resonance
nuclear screening
relativistic corrections
transfer function matrices
DENSITY-FUNCTIONAL CALCULATIONS
NORMALIZED ELIMINATION
SMALL COMPONENT
APPROXIMATION
SHIELDINGS
Synthesis, Structure and Charge Transport Properties of Yb(5)A(12)Sb(6): A Zintl Phase with Incomplete Electron Transfer
期刊论文
inorganic chemistry, 2009
Todorov, Iliya
;
Chung, Duck Young
;
Ye, Linhui
;
Freeman, Arthur J.
;
Kanatzidis, Mercouri G.
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  |  
浏览/下载:5/0
  |  
提交时间:2015/11/12
PLANE-WAVE METHOD
THERMOELECTRIC PROPERTIES
POLAR INTERMETALLICS
MAGNETIC-PROPERTIES
EARTH
CHAINS
FLUX
SR
CS
SB
Yb、Ybo电子激发态的相对论含时密度泛函理论研究
期刊论文
中国科学. B辑, 化学, 2009
许文华
;
张勇
;
刘文剑
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  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
镧系化合物
激发态
f-轨道跃迁
相对论含时密度泛函理论
精确二分量哈密顿
Theoretical Mechanism Study of UF6 Hydrolysis in the Gas Phase (II)
期刊论文
journal of physical chemistry a, 2009
Hu, Shao-Wen
;
Wang, Xiang-Yun
;
Chu, Tai-Wei
;
Liu, Xin-Qi
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2015/11/10
URANIUM HEXAFLUORIDE
AB-INITIO
THERMODYNAMICS
PLUTONIUM
DFT
Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study
期刊论文
化学物理学杂志, 2009
Xu, Wenhua
;
Ma, Jianyi
;
Peng, Daoling
;
Zou, Wenli
;
Liu, Wenjian
;
Staemmler, Volker
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/10
Perrhenate anion
Excited states
Time-dependent relativistic density functional theory
Symmetrized elimination of the small component
CCSD-LRT
MAIN-GROUP ELEMENTS
CRYSTALLINE SBRE2O6 CATALYST
SPIN-ORBIT OPERATORS
EXCITATION-ENERGIES
TRANSITION-METALS
MULTIPLE BONDS
RHENIUM OXIDE
BASIS-SETS
MOLECULAR CALCULATIONS
EFFECTIVE POTENTIALS
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