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北京大学 [32]
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The critical role of Si doping in enhancing the stability of M6C carbides
期刊论文
ELSEVIER SCIENCE SA, 2017, 卷号: 728, 页码: 917-926
作者:
Jiang, Li
;
Ye, Xiang-Xi
;
Wang, Zhi-Qiang
;
Yu, Cun
;
Dong, Jia-Sheng
收藏
  |  
浏览/下载:68/0
  |  
提交时间:2018/01/10
Si Doping
M6c Carbides
Stability
Si K-edge Xanes
First-principles Calculations
Heteroatom-doped Carbon Spheres from Hierarchical Hollow Covalent Organic Framework Precursors for Metal-Free Catalysis
期刊论文
CHEMSUSCHEM, 2017, 卷号: 10, 期号: 24, 页码: 4921-4926
作者:
Li, Liuyi
;
Li, Lu
;
Cui, Caiyan
;
Fan, Hongjun
;
Wang, Ruihu
收藏
  |  
浏览/下载:143/0
  |  
提交时间:2019/06/20
Covalent Organic Frameworks
Dft Calculations
Metal-free Catalysis
Nitroarene Reduction
Porous Carbon
Phase-field modeling and electronic structural analysis of flexoelectric effect at 180° domain walls in ferroelectric PbTiO3
期刊论文
Journal of Applied Physics, 2017, 卷号: 122, 期号: 22
作者:
Wang, Yu-Jia
;
Li, Jiangyu
;
Zhu, Yin-Lian
;
Ma, Xiu-Liang
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2020/11/14
Calculations
Electric fields
Ferroelectric materials
Ferroelectricity
Lead titanate
Polarization
Structural analysis
Titanium compounds
Electronic charge density
Electronic mechanisms
First-principles calculation
Flexoelectric effects
Nano scale
Phase field models
Phase-field simulation
Spontaneous polarizations
Li-decorated β12-borophene as potential candidates for hydrogen storage: A first-principle study
期刊论文
Materials, 2017, 卷号: 10, 期号: 12
作者:
Liu, Tingting
;
Chen, Yuhong
;
Wang, Haifeng
;
Zhang, Meiling
;
Yuan, Lihua
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2020/11/14
Calculations
Density functional theory
Electronic structure
Molecules
Adsorption energies
Adsorption site
First-principle study
First-principles calculation
Hydrogen storage capacities
Hydrogen storage properties
Numerical calculation
Storage performance
The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods
期刊论文
ELSEVIER SCIENCE SA, 2017, 卷号: 726, 页码: 173-178
作者:
Ma, Huannan
;
Mi, Guofa
;
Cheng, Xiyue
;
Liu, Chen
;
Li, Dianzhong
收藏
  |  
浏览/下载:220/0
  |  
提交时间:2018/01/10
Layered Rare Earth Borocarbide
Electronic Structure
Ideal Strength
First-principle Calculations
Structure-activity relationship of surface hydroxyl groups during NO2 adsorption and transformation on TiO2 nanoparticles
期刊论文
ENVIRONMENTAL SCIENCE-NANO, 2017, 卷号: 4, 期号: 12, 页码: 2388-2394
作者:
Ma, Jinzhu
;
He, Guangzhi
;
Liu, Chang
;
Ma, Qingxin
;
He, Hong
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  |  
浏览/下载:225/0
  |  
提交时间:2018/07/25
Surface Structure
Ceria
Atomic Layer Reversal
Aberration-corrected Tem
First-principles Calculations
Structural and Electronic Properties of ConC3-/0 and ConC4-/0(n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations
期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 30, 期号: 6, 页码: 717-726
作者:
Xu, Xi-ling
;
Yuan, Jin-yun
;
Yang, Bin
;
Xu, Hong-guang
;
Zheng, Wei-jun
收藏
  |  
浏览/下载:68/0
  |  
提交时间:2019/06/20
Photoelectron Spectroscopy
Transition Metal Carbide
Structural Evolution
Density Functional Calculations
Structural and Electronic Properties of ConC3-/0 and ConC4-/0(n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations
期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 30, 期号: 6, 页码: 717-726
作者:
Xu, Xi-ling
;
Yuan, Jin-yun
;
Yang, Bin
;
Xu, Hong-guang
;
Zheng, Wei-jun
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/04/09
Photoelectron Spectroscopy
Transition Metal Carbide
Structural Evolution
Density Functional Calculations
Determination of protonation constants of o-phospho-l-serine in aqueous solution: potentiometry, microcalorimetry, nmr spectroscopy and quantum chemical calculations
期刊论文
Journal of solution chemistry, 2017, 卷号: 46, 期号: 12, 页码: 2281-2292
作者:
Liu, Bijun
;
Tian, Yin
;
Yu, Qianhong
;
Li, Qiang
;
Mu, Wanjun
收藏
  |  
浏览/下载:53/0
  |  
提交时间:2019/04/23
O-phospho-l-serine
Protonation
Potentiometry
Microcalorimetry
Nmr spectroscopy
Quantum chemical calculations
Finite-temperature H behaviors in tungsten and molybdenum: first-principles total energy and vibration spectrum calculations
期刊论文
NUCLEAR FUSION, 2017, 卷号: 57, 期号: 12
作者:
Liu, Yue-Lin
;
Ding, Fang
;
Luo, G. -N.
;
Chen, Chang-An
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2018/08/16
Tungsten And Molybdenum
Hydrogen Formation And Solubility
Temperature Effect
First-principles Calculations
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