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合肥物质科学研究院 [37]
金属研究所 [36]
兰州理工大学 [21]
长春光学精密机械与物... [7]
理论物理研究所 [6]
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期刊论文 [124]
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2022 [124]
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Physics [5]
Materials ... [1]
Science & ... [1]
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Selenium-doped Se-CoSe2@ZnSe heterojunction structure derived from ZIF-8 metal organic skeleton is used in high-performance asymmetric supercapacitors
期刊论文
Journal of Alloys and Compounds, 2022, 卷号: 927
作者:
Li, Ling
;
Wei, Zhiqiang
;
Liu, Weizhe
;
Ding, Meijie
;
Li, Zhiming
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2022/09/22
Electrochemical electrodes
Heterojunctions
II-VI semiconductors
Metal ions
Metal-Organic Frameworks
Metals
Nanospheres
Selenium
Selenium compounds
Asymmetric supercapacitor
Density function theory
Heterogeneous structures
Heterojunction structures
Metalorganic frameworks (MOFs)
Metalorganics
Performance
Selenia doped
Selenia vacancy
Selenization
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method
期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:
He YY(何雨旸)
;
Gao,Caihong
;
Wei,Wei
;
Liu,Yun
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
A spectroscopic approach to identifying the out-of-plane conformations of Ni(II) meso-tetraphenylporphyrin in solution
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2022, 卷号: 1269
作者:
Wang, Shenhao
;
Huang, Qing
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  |  
浏览/下载:14/0
  |  
提交时间:2022/12/23
NiTPP
Out-of-plane deformations
DFT
Molecular dynamics
Raman spectroscopy
1 H-NMR
Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 129, 页码: 70-78
作者:
Yin, Xiaoran
;
Wang, Haitao
;
Han, En-Hou
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  |  
浏览/下载:87/0
  |  
提交时间:2022/07/14
Hematite
Chromia
DFT plus U
Interface
Cl-induced depassivation
In Situ Raman Spectroscopy and DFT Studies of the Phase Transition from Zircon to Reidite at High P-T Conditions
期刊论文
MINERALS, 2022, 卷号: 12, 期号: 12, 页码: 11
作者:
Gao, Yue
;
Zheng, Zhi
;
Zhao, Xia
;
Liu, Yuegao
;
Chen, Jiangzhi
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/01/30
zircon
reidite
phase transition
high P-T experiment
diamond anvil cell
in situ Raman spectroscopy
density functional theory
Investigating the effect of PDA/KH550 dual functionalized h-BCN nanosheets and hybrided with ZnO on corrosion and fouling resistance of epoxy coating: Experimental and DFT studies
期刊论文
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 2022, 卷号: 10, 期号: 6, 页码: 16
作者:
Mirzaee, Majid
;
Seif, Abdolvahab
;
Rashidi, Alimorad
;
Silvestrelli, Pier Luigi
;
Zhou, Ziyang
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  |  
浏览/下载:21/0
  |  
提交时间:2023/01/04
Hexagonal boron carbon nitride nanosheet
PDA
KH550
Epoxy coating
Corrosion resistance
Antifouling properties
Density functional theory
Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe
期刊论文
SMALL, 2022
作者:
Xiong, Wenjie
;
Wang, Zhichao
;
Zhang, Xuemei
;
Wang, Chong
;
Yin, Liangcao
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  |  
浏览/下载:19/0
  |  
提交时间:2022/12/23
band convergence
Chalcogenide
Lattice Distortions
Thermoelectric materials
MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility br
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022
作者:
Li, Pengfei
;
Xu, Yuehua
;
Liang, Changhao
;
Zeng, Xiao Cheng
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2022/12/23
Experimental and Theoretical Studies toward Superior Anti-corrosive Nanocomposite Coatings of Aminosilane Wrapped Layer-by-Layer Graphene Oxide@MXene/Waterborne Epoxy
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2022, 页码: 16
作者:
Zhou, Ziyang
;
Seif, Abdolvahab
;
Pourhashem, Sepideh
;
Silvestrelli, Pier Luigi
;
Ambrosetti, Alberto
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2023/01/04
graphene oxide@MXene 2D nanohybrids
silane functionalization
waterborne epoxy
corrosion resistance
density functional theory
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel
期刊论文
Surface Science, 2022, 卷号: 725
作者:
Long, Xinglin
;
Shi, Jingli
;
Zhu, Jun
;
Wan, Lei
;
Gao, Tao
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  |  
浏览/下载:30/0
  |  
提交时间:2022/08/09
Alloying
Alloying elements
Aluminum corrosion
Atoms
Austenitic stainless steel
Bismuth
Calculations
Corrosion inhibitors
Corrosive effects
Density functional theory
Eutectics
Steel corrosion
Adsorption effect
Adsorption energies
Escape
Fe atoms
First principle calculations
First principles
Lead-bismuth eutectic
Lead-bismuth eutectics
Metal atoms
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