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上海应用物理研究所 [3]
北京大学 [1]
化学研究所 [1]
山东大学 [1]
上海大学 [1]
安徽大学 [1]
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期刊论文 [11]
发表日期
2017 [11]
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Effects of iron and chromium on the dynamic properties of oxygen in liquid lead-bismuth eutectic alloy
期刊论文
CORROSION SCIENCE, 2017, 卷号: 118, 页码: 1-11
作者:
Li, Xiangyan
;
Liu, Wei
;
Li, Dongdong
;
Liu, C. S.
;
Pan, B. C.
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2018/05/31
Liquid lead-bismuth eutectic
Ab initio molecular dynamics simulation
Oxygen diffusivity
Oxygen concentration
Effects of iron and chromium on the dynamic properties of oxygen in liquid lead-bismuth eutectic alloy
期刊论文
CORROSION SCIENCE, 2017, 卷号: 118, 期号: 无, 页码: 1-11
作者:
Xu, Yichun
;
Zhang, Yange
;
Li, Xiangyan
;
Liu, Wei
;
Li, Dongdong
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2018/07/04
Liquid Lead-bismuth Eutectic
Ab Initio Molecular Dynamics Simulation
Oxygen Diffusivity
Oxygen Concentration
Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017
Hou, Gao-Lei
;
Liu, Cheng-Wen
;
Li, Ren-Zhong
;
Xu, Hong-Guang
;
Gao, Yi Qin
;
Zheng, Wei-Jun
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  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
AB-INITIO CALCULATIONS
MONTE-CARLO-SIMULATION
SODIUM-CHLORIDE
ALKALI-HALIDES
DISSOLVING MECHANISM
MOLECULAR-DYNAMICS
CHARGE SEPARATION
AQUEOUS-SOLUTIONS
INFRARED-SPECTRA
BASIS-SETS
Research paper S-adenosyl- l -methionine analogs as enhanced methyl donors: Towards novel epigenetic regulators
期刊论文
Chemical Physics Letters, 2017, 卷号: Vol.690, 页码: 74-81
作者:
Jerbi, J.a
;
Springborg, M.a,b
;
de Haan, H.c
;
Cerón-Carrasco, J.P.c
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  |  
浏览/下载:5/0
  |  
提交时间:2019/11/21
DNA
Mutations
Methylation
Molecular dynamics
Ab initio
First-principles study of fission product stability and clustering in ThO2
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 137, 期号: -, 页码: 186-194
作者:
Shao, K
;
Han, H
;
Zhang, W
;
Wang, H
;
Wang, CY
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浏览/下载:14/0
  |  
提交时间:2018/08/30
Generalized Gradient Approximation
Initio Molecular-dynamics
Total-energy Calculations
Wave Basis-set
Ab-initio
Uranium-dioxide
Oxide Fuels
Uo2
Diffusion
Metals
Composition- and temperature-dependent liquid structures in Al-Cu alloys: an ab initio molecular dynamics and x-ray diffraction study
期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 卷号: 29, 期号: 3, 页码: -
作者:
Xiong, LH
;
Wang, XD
;
Cao, QP
;
Zhang, DX
;
Xie, HL
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  |  
浏览/下载:14/0
  |  
提交时间:2017/12/08
Non-arrhenius Diffusivity
Al-cu Binary Alloys
Structural Evolution
Ab Initio Molecular Dynamics Simulation
X-ray Diffraction
Temperature-dependent structure evolution in liquid gallium
期刊论文
ACTA MATERIALIA, 2017, 卷号: 128, 页码: 304-312
作者:
Xiong, LH
;
Wang, XD
;
Yu, Q
;
Zhang, H
;
Zhang, F
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  |  
浏览/下载:26/0
  |  
提交时间:2017/12/08
Structural Evolution
Liquid Gallium
Thermodynamical Properties
X-ray Diffraction
Ab Initio Molecular Dynamics
Ultrafast two-dimensional infrared spectroscopy for molecular structures and dynamics with expanding wavelength range and increasing sensitivities: from experimental and computational perspectives
期刊论文
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2017, 卷号: 36, 期号: 3, 页码: 377-431
作者:
Wang, Jianping
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浏览/下载:53/0
  |  
提交时间:2018/04/11
Broadband Two-dimensional Infrared Spectroscopy
Anharmonic Potential
Anharmonicity
All-mode Vibrational Analysis
Correlated Vibrations
Molecular Structures And Dynamics
Isotopic Labelling
Surface-enhanced Infrared
Ab Initio Computation
Molecular Dynamics Simulations
Mid-ir Continuum
Overtone 2d Ir
3d Ir
The effect of oxygen vacancies on the hyperfine properties of metal-doped SnO2.
期刊论文
Journal of Physics: D Applied Physics, 2017, 卷号: Vol.50 No.11, 页码: 1
作者:
Villegas-Lelovsky,L.
;
Martins,J. B. L.
;
Nagamine,L. C. C. M.
;
Cohen,R.
;
Morais,P. C.
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  |  
浏览/下载:4/0
  |  
提交时间:2019/04/22
INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
AB-INITIO
OPTICAL-PROPERTIES
NANOPARTICLES
PARAMETERS
SURFACE
DOPANT
SIZE
SEMICONDUCTORS
Facet-Dependent Thermal Instability in LiCoO2
期刊论文
NANO LETTERS, 2017, 卷号: 17, 页码: 2165-2171
作者:
Sharifi-Asl, Soroosh[1]
;
Soto, Fernando A.[2]
;
Nie, Anmin[3]
;
Yuan, Yifei[4]
;
Asayesh-Ardakani, Hasti[5]
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  |  
浏览/下载:8/0
  |  
提交时间:2019/04/24
Lithium-ion batteries
in situ STEM/EELS
LiCoO2 degradation
thermal stability
oxygen release
ab initio molecular dynamics
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