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Synergistic adsorption-oxidation mechanisms of Fe-Mn modified humin for enhanced As(III) and As(V) removal: Experimental and density functional theory study
期刊论文
OAI收割
SEPARATION AND PURIFICATION TECHNOLOGY, 2026, 卷号: 382, 页码: 135818
作者:
Han, Wei
;
Wei, Chaoyang
;
Lai, Yujian
;
Wang, Menglu
;
Zhang, Meng
  |  
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2026/02/09
Fe-Mn binary oxides
Humin
Adsorption
Oxidation
Density functional theory
A new perspective on soil arsenic mobilization: Molecular simulation and experimental validation of functional group types, structures, and combinations
期刊论文
OAI收割
CHEMICAL ENGINEERING JOURNAL, 2025, 卷号: 520, 页码: 165553
作者:
Yan, Yunxian
;
Liao, Xiaoyong
;
Yang, Jun
  |  
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浏览/下载:0/0
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提交时间:2025/08/21
Organic materials
Carboxyl group
Competitive adsorption
Density functional theory
Main factors
Probing the role of silver and gold based double perovskite halide oxides for optoelectronic and photocatalytic applications
期刊论文
OAI收割
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2025, 卷号: 190, 页码: 11
作者:
Rahman, Attaur
;
Abid, Aqsa
;
Haneef, Muhammad
;
Amin, Bin
;
Elmasry, Yasser
  |  
收藏
  |  
浏览/下载:0/0
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提交时间:2025/04/27
Double perovskite halide oxides
Optoelectronic
Photocatalytic applications
Density functional theory
Mechanical properties
Direct band gap
Growth mechanism and product formation of Micro-arc oxide film layers on aluminum matrix composites: An analytical experimental and computational simulation study
期刊论文
OAI收割
APPLIED SURFACE SCIENCE, 2025, 卷号: 684, 页码: 12
作者:
Ma, Guofeng
;
Li, Zhanpeng
;
Zhao, Xiaorong
;
Wang, Ziyao
;
Sun, Shineng
  |  
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浏览/下载:0/0
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提交时间:2025/04/27
Micro-arc oxidation
Density functional theory
Growth mechanism
17% SiCp/ 2009 AMC
Theoretical Calculation and Experimental Study on the Vibration Spectra of Ergosterol Peroxide
期刊论文
OAI收割
SPECTROSCOPY AND SPECTRAL ANALYSIS, 2025, 卷号: 45, 期号: 3, 页码: 623-630
作者:
Li, Yi-nuo
;
Liang, Xiao-rui
;
Zhang, Ji-lei
;
Li, Yin
;
Li, Xiao-dong
  |  
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2025/10/13
Ergosterol peroxide
Density functional theory
Infrared spectroscopy
Raman spectroscopy
Effects of Y solutes on the activation of the {1121}(1126) deformation twinning in MgY solid solution alloys
期刊论文
OAI收割
ACTA MATERIALIA, 2025, 卷号: 285, 页码: 17
作者:
Xiao, Jianwei
;
Gao, Junjie
;
Li, Songwei
;
Wang, Rui
;
Deng, Chuang
  |  
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2025/04/27
Mg rare earth alloys
Deformation twinning
Nucleation mechanism
Density-functional theory calculations
Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases
期刊论文
OAI收割
COMPUTATIONAL MATERIALS SCIENCE, 2025, 卷号: 246, 页码: 14
作者:
Zhu, Keming
;
Zhang, Zhibin
  |  
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2024/12/06
Machine learning potential
Tobermorite
Density functional theory
Molecular dynamics
Revisiting the origin of the superior performance of defective zirconium oxide catalysts in propane dehydrogenation: Double-edged oxygen vacancy
期刊论文
OAI收割
CHINESE JOURNAL OF CATALYSIS, 2025, 卷号: 68, 页码: 272-281
作者:
Tang, Yuqing
;
Chen, Yanjun
;
Abid, Aqsa
;
Meng, Zichun
;
Sun, Xiaoying
  |  
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2025/04/27
Propane dehydrogenation
Zirconium oxide
Oxygen vacancy
Density functional theory
Microkinetic
Revisiting the origin of the superior performance of defective zirconium oxide catalysts in propane dehydrogenation: Double-edged oxygen vacancy
期刊论文
OAI收割
CHINESE JOURNAL OF CATALYSIS, 2025, 卷号: 68, 页码: 272-281
作者:
Tang, Yuqing
;
Chen, Yanjun
;
Abid, Aqsa
;
Meng, Zichun
;
Sun, Xiaoying
  |  
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2025/04/27
Propane dehydrogenation
Zirconium oxide
Oxygen vacancy
Density functional theory
Microkinetic
Evaluation of tetracycline photocatalytic degradation using NiFe
2
O
4
/CeO
2
/GO nanocomposite for environmental remediation: In silico molecular docking, antibacterial performance, degradation pathways, and DFT calculations
期刊论文
OAI收割
SEPARATION AND PURIFICATION TECHNOLOGY, 2024, 卷号: 351
作者:
Latif, Misbah
;
Nawaz, Raziq
;
Aziz, Muhammad Hammad
;
Asif, Muhammad
;
Noor, Fatima
  |  
收藏
  |  
浏览/下载:40/0
  |  
提交时间:2024/11/20
Graphene Oxide
Tetracycline hydrochloride (TC-HCl)
Photocatalyst
Density Functional Theory (DFT)
Photocatalysis
Antibacterial activity