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上海应用物理研究所 [6]
北京大学 [2]
安徽大学 [2]
化学研究所 [1]
山东大学 [1]
上海大学 [1]
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期刊论文 [16]
发表日期
2017 [16]
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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
收藏
  |  
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
Movement of Dirac points and band gaps in graphyne under rotating strain
期刊论文
NANO RESEARCH, 2017
Li, Zhenzhu
;
Liu, Zhongfan
;
Liu, Zhirong
收藏
  |  
浏览/下载:56/0
  |  
提交时间:2017/12/03
graphene
graphyne
Dirac point
band gap
first-principles
strain effect
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
GRAPHDIYNE NANOARCHITECTURES
THEORETICAL PREDICTIONS
MECHANICAL-PROPERTIES
CARBON ALLOTROPE
GRAPHENE
NANORIBBONS
TRANSITION
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 noble gas stability in ThO2
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2017, 卷号: 490, 期号: -, 页码: 181-187
作者:
Shao, K
;
Han, H
;
Zhang, W
;
Wang, H
;
Wang, CY
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  |  
浏览/下载:16/0
  |  
提交时间:2018/08/30
Generalized Gradient Approximation
Initio Molecular-dynamics
Total-energy Calculations
Wave Basis-set
Fission-products
Inert Matrix
Uo2
Behavior
Uranium
Helium
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
收藏
  |  
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
S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 44, 页码: 30055-30062
作者:
Fan, W
;
Chen, JG
;
Lei, XL
;
Fang, HP
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2018/08/30
Molecular-dynamics Simulation
Frequency Raman-scattering
Initio Qm/mm Dynamics
Liquid Water
Electrolyte-solutions
Dielectric-relaxation
Nacl Solutions
Solvation
Mobility
Chloride
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
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2017/12/08
Non-arrhenius Diffusivity
Al-cu Binary Alloys
Structural Evolution
Ab Initio Molecular Dynamics Simulation
X-ray Diffraction
High performance platinum single atom electrocatalyst for oxygen reduction reaction
期刊论文
NATURE COMMUNICATIONS, 2017, 卷号: 8, 期号: -, 页码: -
作者:
Liu, J
;
Jiao, MG
;
Lu, LL
;
Barkholtz, HM
;
Li, YP
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2018/08/30
Initio Molecular-dynamics
Total-energy Calculations
Nitrogen-doped Carbon
Wave Basis-set
Co Oxidation
Alloy Electrocatalysts
Ethylene Hydrogenation
Fuel-cells
Catalysts
Graphene
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