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兰州理工大学 [13]
金属研究所 [10]
合肥物质科学研究院 [4]
计算技术研究所 [3]
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期刊论文 [42]
发表日期
2021 [42]
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Optics [1]
Physics [1]
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Density functional theory study of adsorption of ionic liquids on graphene oxide surface
期刊论文
CHEMICAL ENGINEERING SCIENCE, 2021, 卷号: 245, 页码: 13
作者:
He, Yanjing
;
Guo, Yandong
;
Yan, Fang
;
Yu, Tianhao
;
Liu, Lei
收藏
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浏览/下载:72/0
  |  
提交时间:2021/11/01
Ionic liquids
Graphene oxide
Density functional theory
Adsorption
Synthesis of Ti(C, N, O) ceramic from rutile at low temperature by CH4-H2-N2 gas mixture
期刊论文
International Journal of Refractory Metals and Hard Materials, 2021, 卷号: 101
作者:
Fan, Gangqiang
;
Y., Hou
;
D., Huang
;
J., Dang
;
R., Zhang
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  |  
浏览/下载:14/0
  |  
提交时间:2022/02/17
Carbon nitride
Density functional theory
Gas mixtures
Temperature
Thermoanalysis
CH$-4$
CH4-H2-N2 gas mixture
Gases mixture
Lows-temperatures
Novel synthesis process
Reaction mechanism
Ti(C, N, O)
TiO$-2$
Titania oxides
Titanium carbonitrides
Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material
期刊论文
Rare Metals, 2021, 卷号: 40, 期号: 12, 页码: 3512-3519
作者:
Cui, Zhi-Hong
;
Lu, Xue-Feng
;
Luo, Jian-Hua
;
Guo, Xin
;
Xue, Hong-Tao
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  |  
浏览/下载:19/0
  |  
提交时间:2022/02/17
Cathodes
Computation theory
Density functional theory
Electronic properties
Energy gap
Silicate minerals
Silicon
Stability
Charge density difference
Computational studies
Electrode material
Lithium Intercalation
N-type semiconductors
P type semiconductor
Structural stabilities
Structure stability
Achieving rapid response and high sensitivity in ethanol gas sensing using a Pt/W18O49 ohmic contact via modulating the adsorption and activation properties: Theoretical and experimental insights
期刊论文
SENSORS AND ACTUATORS B-CHEMICAL, 2021, 卷号: 347, 页码: 12
作者:
Ou, Yucheng
;
Zhu, Gangqiang
;
Zhang, Weibin
;
Zhang, Shaolin
;
Gao, Jianzhi
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  |  
浏览/下载:96/0
  |  
提交时间:2021/12/07
Gas sensor
Ethanol
Ohmic contact
Pt nanoparticles
W18O49
Density functional theory
Effect of FeCo2S4 on electrocatalytic I-3(-) reduction: Theoretical and experimental aspects
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2021, 卷号: 424
作者:
Zhang, Xiaoyun
;
Chen, Pin
;
Yang, Fan
;
Wang, Lian
;
Yin, Jie
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  |  
浏览/下载:29/0
  |  
提交时间:2022/01/10
FeCo2S4
Catalysis
Stability
Energy conversion
Density functional theory
A parallel orbital-updating based optimization method for electronic structure calculations
期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17
作者:
Dai, Xiaoying
;
Liu, Zhuang
;
Zhang, Xin
;
Zhou, Aihui
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  |  
浏览/下载:6/0
  |  
提交时间:2022/04/02
Density functional theory
Electronic structure calculations
Kohn-Sham energy functional minimization problem
Parallel orbital-updating
Optimization method
Highly sensitive and selective electrochemical detection of Pb(II) in serum via an alpha-Fe2O3/NiO heterostructure: Evidence from theoretical calculations and adsorption investigation
期刊论文
SENSORS AND ACTUATORS B-CHEMICAL, 2021, 卷号: 344
作者:
Wei, Juan
;
Zhao, Jie
;
Li, Chun-Yang
;
Xie, Xiao-Yu
;
Wei, Yuan-Yuan
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  |  
浏览/下载:80/0
  |  
提交时间:2021/08/30
alpha-Fe2O3/NiO heterostructure
Electroanalysis of Pb(II)
Highly sensitive and selective
Density functional theory (DFT) calculation
Serum sample
Many-core acceleration of the first-principles all-electron quantum perturbation calculations
期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8
作者:
Shang, Honghui
;
Duan, Xiaohui
;
Li, Fang
;
Zhang, Libo
;
Xu, Zhiqian
收藏
  |  
浏览/下载:49/0
  |  
提交时间:2021/12/01
Density-functional perturbation theory
Many-core architecture
Linear scaling
MPI
Numeric atomic orbitals
A novel coumarin-based pyrazoline fluorescent probe for detection of Fe3+ and its application in cells
期刊论文
Inorganica Chimica Acta, 2021, 卷号: 525
作者:
Zhang, Ying-Peng
;
Teng, Qi
;
Yang, Yun-Shang
;
Guo, Hui-Chen
;
Xue, Ji-Jun
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2022/02/17
Amines
Density functional theory
Electrodeposition
Electrospray ionization
Emission spectroscopy
Ethylene
Fluorescence
Mass spectrometry
Nuclear magnetic resonance
Optical properties
Probes
$+13$/C nuclear magnetic resonance
Cell imaging
Coumarin
Fe$+3+$
Fe3+
Fluorescence emission spectra
Fluorescent probes
ITS applications
Pyrazolines
Synthesised
Room-Temperature Ferromagnetism in Mg1-xMn2+xAs2with Layered Structure
期刊论文
Inorganic Chemistry, 2021, 卷号: 60, 期号: 18, 页码: 14357-14363
作者:
Liu, Xiao-Cun
;
Zhu, Min
;
Xia, Sheng-Qing
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  |  
浏览/下载:17/0
  |  
提交时间:2022/02/17
Density functional theory
Ferromagnetism
Ground state
Magnesium metallography
Magnetic materials
Magnetic susceptibility
Manganese compounds
Manganese metallography
Single crystals
Antiferromagnetic interaction
Exchange bias behaviors
Layered Structures
Magnetic ground state
Room temperature ferromagnetism
Single crystal x-ray diffraction
Spin-polarized density functional theory
Zero-field cooling
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