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Assessing Effects of van der Waals Corrections on Elasticity of Mg
3
Bi
2-x
Sb
x
in DFT Calculations
期刊论文
MATERIALS, 2023, 卷号: 16, 期号: 19, 页码: 15
作者:
Peng, Qing
;
Ma, Xinjie
;
Yang, Xiaoyu
;
Zhao, Shuai
;
Yuan, Xiaoze
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/11/13
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg3Bi2-xSbx
Study on Vibrational Spectra of Cypermethrin Based on Density Functional Theory
期刊论文
SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 卷号: 43, 期号: 5, 页码: 1381-1386
作者:
Liang Xiao-rui
;
Cong Jing-xian
;
Li Yin
;
Liu Jie
;
Jin Liang-jie
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/01/26
Cypermethrin
Density functional theory
Infrared spectroscopy
Raman spectroscopy
1D Bi2S3 nanorods modified 2D BiOI nanoplates for highly efficient photocatalytic activity: Pivotal roles of oxygen vacancies and Z-scheme heterojunction
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 142, 页码: 45-59
作者:
Ju, Peng
;
Zhang, Yu
;
Hao, Lei
;
Cao, Jiazhen
;
Zhai, Xiaofan
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2023/02/01
Antifouling 
Photocatalysis
BiOI
Biofouling
基于密度泛函理论的氯氰菊酯振动光谱研究
期刊论文
光谱学与光谱分析, 2023, 卷号: 43, 期号: 5, 页码: 1381-1386
作者:
梁小蕊
;
丛静娴
;
李荫
;
刘洁
;
金靓婕
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/01/26
氯氰菊酯
密度泛函理论
红外光谱
拉曼光谱
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
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
收藏
  |  
浏览/下载:16/0
  |  
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
收藏
  |  
浏览/下载:87/0
  |  
提交时间:2022/07/14
Hematite
Chromia
DFT plus U
Interface
Cl-induced depassivation
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
收藏
  |  
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
Temperature-dependent Raman spectra of KTaO3 crystal and melt along with its phonon and electronic properties
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2022, 卷号: 365
作者:
Wang, Jian
;
You, Jing L.
;
Wang, Xu P.
;
Wang, Min
;
Zhang, Qing L.
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2022/12/23
Temperature dependence
Microstructure
DFT
Raman spectroscopy
3D printed geopolymer adsorption sieve for removal of methylene blue and adsorption mechanism
期刊论文
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022, 卷号: 648
作者:
Jin, Haize
;
Zhang, Yuhang
;
Zhang, Xingxing
;
Chang, Min
;
Li, Cuixia
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2022/06/20
Aromatic compounds
Calculations
Density functional theory
Design for testability
Geopolymers
Hydrogen bonds
Ion exchange
Sieves
3-D printing
3D-printing
Adsorption mechanism
Adsorption properties
Adsorption rates
Density-functional theory calculations
First principles
Geopolymer
Methylene Blue
Optimisations
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