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Theoretical and experimental investigations about the role of MXene nanosheets covered with ZnO quantum dots on barrier resistance of epoxy coatings
期刊论文
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 2024, 卷号: 12, 期号: 1, 页码: 15
作者:
Pourhashem, Sepideh
;
Seif, Abdolvahab
;
Zhou, Ziyang
;
Ji, Xiaohong
;
Sgroi, Mauro Francesco
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2024/04/07
Hybrid of MXene@ZnO QDs
Silane functionalization
Epoxy coating
Corrosion resistance
DFT studies
Unveiling passivation roles of PEA(+) in CsPbI2Br surface
期刊论文
CHEMICAL PHYSICS, 2022, 卷号: 562
作者:
Hu, Wei
;
Si, Fengjuan
;
Yang, Yutong
;
Xue, Hongtao
;
Li, Wensheng
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  |  
浏览/下载:23/0
  |  
提交时间:2022/08/09
First-principles calculations
Perovskite solar cell
Surface states passivation
Adsorption behavior of Na atom on T-carbon (111) surface by first principles calculations
期刊论文
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2022
作者:
Guo, Xin
;
Zhou, Jitian
;
Zhang, Yongxiang
;
Zhang, Xingxing
;
Ren, Junqiang
收藏
  |  
浏览/下载:41/0
  |  
提交时间:2022/09/22
T-carbon
Na adsorption
electronic properties
optical properties
first principles
Strongly Tunable Raman Resonance in InSe under Pressure br
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 卷号: 126
作者:
Huang, Ge
;
Zhou, Yan
;
Dong, Zuo-Yuan
;
Li, Wei-Jian
;
Bu, Ke-Jun
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  |  
浏览/下载:14/0
  |  
提交时间:2022/12/23
On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach
期刊论文
International Journal of Chemical Engineering, 2022, 卷号: 2022
作者:
Wang, Jianjun
;
Molla Jafari, Mohammad Mahdi
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  |  
浏览/下载:21/0
  |  
提交时间:2022/04/21
Chemical bonds
Computation theory
Density functional theory
Electronic structure
Inorganic compounds
Spin dynamics
Transition metal compounds
Transition metals
Density functional theory simulations
Electronic.structure
Gaussian process regression
High-throughput
Inorganics
Kernel function
Robust modeling
Spin state
Structure property
Transition-metal complex
Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides
期刊论文
MATERIALS, 2021, 卷号: 14, 期号: 16, 页码: 12
作者:
Wang, Qian
;
Wu, Liyuan
;
Urban, Alexander
;
Cao, Huawei
;
Lu, Pengfei
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2021/12/01
two-dimensional materials
group-IV tellurides
anisotropic structure
Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys
期刊论文
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 卷号: 154, 页码: 9
作者:
Xue, Hongtao
;
Lei, Chao
;
Tang, Fuling
;
Li, Xiuyan
;
Luo, Yaqiao
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  |  
浏览/下载:53/0
  |  
提交时间:2021/10/15
Alloys
Ab initio calculations
Electronic structure
Thermodynamic properties
Mechanical properties
Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys
期刊论文
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 卷号: 154
作者:
Xue, Hongtao
;
Lei, Chao
;
Tang, Fuling
;
Li, Xiuyan
;
Luo, Yaqiao
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2021/10/14
Alloys
Ab initio calculations
Electronic structure
Thermodynamic properties
Mechanical properties
Structurecomposition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys
期刊论文
Journal of Physics and Chemistry of Solids, 2021, 卷号: 154
作者:
Xue, Hongtao
;
Lei, Chao
;
Tang, Fuling
;
Li, Xiuyan
;
Luo, Yaqiao
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2021/06/03
Alloying
Alloying elements
Binary alloys
Calculations
Chemical bonds
Copper alloys
Electronic structure
Fracture toughness
Nanocrystals
Segregation (metallography)
Separation
Structural properties
Thermodynamic stability
Ab initio calculations
Cr segregation
Electronic.structure
Grain-boundaries
Grain-boundary energy
Mechanical
Property
Thermodynamics property
Tilt grain boundary
Work of separation
Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi
期刊论文
PHYSICAL REVIEW B, 2021, 卷号: 103
作者:
Feng, Zhenzhen
;
Fu, Yuhao
;
Yan, Yuli
;
Zhang, Yongsheng
;
Singh, David J.
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  |  
浏览/下载:13/0
  |  
提交时间:2021/08/31
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