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期刊论文 [47]
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First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine
期刊论文
MOLECULES, 2019, 卷号: 24, 期号: 2
作者:
Tian, Jin
;
Chen, Yuhong
;
Wang, Jing
;
Liu, Tingting
;
Zhang, Meiling
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2019/11/15
density functional theory
ethylenediamine
fluorinated graphene
reaction energy barrier
Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation
期刊论文
AIP Advances, 2018, 卷号: 8, 期号: 4
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2020/11/14
Electronic structure
Energy gap
Germanium compounds
Microelectronics
Silicon nitride
Charge difference
First-principles simulations
Formation energies
Generalized gradient approximations
Indirect band gap
Micro-electronic devices
Mulliken populations
Perdew-burke-ernzerhof
Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation
期刊论文
AIP Advances, 2018, 卷号: 8, 期号: 4
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2022/02/17
Electronic structure
Energy gap
Germanium compounds
Microelectronics
Semiconducting germanium
Silicon nitride
Charge difference
First-principles simulations
Formation energies
Generalized gradient approximations
Indirect band gap
Micro-electronic devices
Mulliken populations
Perdew-burke-ernzerhof
Investigation of electronic structures and optical properties of beta-Si3N4 doped with IV A elements: A first-principles simulation
期刊论文
AIP ADVANCES, 2018, 卷号: 8, 期号: 4
作者:
Lu, Xuefeng
;
Gao, Xu
;
Ren, Junqiang
;
Li, Cuixia
;
Guo, Xin
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2019/11/15
Molecular orbital composition and its effect on electron-impact ionization cross sections of molecules: A comparative study
期刊论文
Physics of Plasmas, 2018, 卷号: 25
作者:
Zhong, Linlin
;
Wang, Xiaohua
;
Rong, Mingzhe
收藏
  |  
浏览/下载:98/0
  |  
提交时间:2019/11/26
Comparative studies
Electron-impact ionization cross sections
Ionization cross section
Mulliken analysis
Orbital composition
Population analysis
Quantum chemical computations
Theoretical approach
Mechanical properties and chemical bonding of M2B and M2B0.75C0.25(M = Fe, Cr, W, Mo, Mn) compounds
期刊论文
Journal of Materials Research, 2018, 卷号: 33, 页码: 3665-3676
作者:
Liu, Yangzhen
;
Fu, Hanguang
;
Li, Wei
;
Xing, Jiandong
;
Li, Yefei
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2019/11/26
Bonding behavior
Chemical bondings
Density of state
First-principles calculation
Mulliken population analysis
Theoretical methods
Theoretical Study on the Dehydrogenation from NaMgH3 by Metal(Li/K) Doping
期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2018, 卷号: 47, 期号: 1, 页码: 157-161
作者:
Chen Yuhong
;
He Kaizhou
;
Zhang Meiling
;
Yuan Lihua
;
Zhang Cairong
收藏
  |  
浏览/下载:41/0
  |  
提交时间:2019/11/15
NaMgH3
first principle
dopant
formation enthalpy
reaction enthalpy
In-situ studies on the micro-structure evolution of A(2)W(2)O(7) (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 185, 页码: 188-196
作者:
Wang, Jian
;
You, Jinglin
;
Wang, Min
;
Lu, Liming
;
Wan, Songming
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2018/07/27
Raman Spectroscopy
Dft
Structure Evolution
Melt
Cation Effect
Theoretical investigation of the effects of impurity on the properties of Nb2GeC
期刊论文
ACTA PHYSICA SINICA, 2015, 卷号: 64, 页码: 7
作者:
Chen Jun-Jun
;
Duan Ji-Zheng
;
Zhang Xue-Zhi
;
Jiang Xin
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2018/05/31
MAX phase
first principles
impurity
Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters
期刊论文
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2015, 卷号: 34, 页码: 1487-1495
作者:
Wen Jun-Qing
;
Xu Wei-Feng
;
Liu Ke-Yang
;
Chen Guo-Xiang
;
Wen Zhen-Yi
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2018/05/31
density functional theory
AgnH2S (n=1 similar to 10) clusters
structures
stabilities
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