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Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries
期刊论文
MOLECULES, 2023, 卷号: 28, 期号: 21, 页码: 27
作者:
Fang, Xue-Ting
;
Zhou, Lei
;
Chen CG(陈春光)
;
Danilov, Dmitri L.
;
Qiao, Fen
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/12/11
calculations
catalysis
Lithium-sulfur batteries
polysulfides
conversion kinetics
Lattice Thermal Conductivity of Mg
3
(Bi,Sb)
2
Nanocomposites: A First-Principles Study
期刊论文
NANOMATERIALS, 2023, 卷号: 13, 期号: 22, 页码: 12
作者:
Peng, Qing
;
Yuan, Xiaoze
;
Zhao, Shuai
;
Chen, Xiao-Jia
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  |  
浏览/下载:0/0
  |  
提交时间:2024/01/08
Mg-3(BixSb1-x)(2)
lattice thermal conductivity
first-principles calculations
Structural and electronic properties of Ta
2
O
5
with one formula unit
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 230
作者:
Tong, Yangwu
;
Tang, Huimin
;
Yang, Yong
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  |  
浏览/下载:120/0
  |  
提交时间:2023/11/17
Ta2O5
Structure Search
Elementary Building Block
DFT Calculations
S vacancy in MoS
2
nanosheets induces H
2
O cleavage: a new era for 2D nanozyme
期刊论文
RESEARCH ON CHEMICAL INTERMEDIATES, 2023, 卷号: 49, 期号: 12, 页码: 10
作者:
Wang, Jin
;
Ren, Wenyu
;
Wang, Yi
;
Zhang, Dun
;
Wang, Yu
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2023/11/30
MoS2
Nanozyme
Peroxidase-like activity
S vacancy
DFT calculations
Hydrogen trapping in vanadium carbide alloyed with transition metals
期刊论文
NUCLEAR MATERIALS AND ENERGY, 2023, 卷号: 36, 页码: 11
作者:
Tang, Shuai
;
Li, Linxian
;
Yan, Haile
;
Jin, Jianfeng
;
Peng, Qing
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  |  
浏览/下载:9/0
  |  
提交时间:2023/11/28
Hydrogen barrier coating
Vanadium carbide
First-principles calculations
Transition-metal alloying
Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 226, 页码: 112260
作者:
Peng Q(彭庆)
;
Yuan XZ(袁晓泽)
;
Zhao S(赵帅)
;
Zhou, Yuwei
;
Wen, Xiaodong
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2023/07/17
Crystal structure prediction
First -principles calculations
Mg-Bi-Sb alloy
Active learning strategy
Unitcell modeling
Isolation and characterization of three pairs of verrucosidin epimers from the marine sediment-derived fungus Penicillium cyclopium and configuration revision of penicyrone A and related analogues
期刊论文
MARINE LIFE SCIENCE & TECHNOLOGY, 2023, 页码: 9
作者:
Li, Yan-He
;
Mandi, Attila
;
Li, Hong-Lei
;
Li, Xiao-Ming
;
Li, Xin
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  |  
浏览/下载:5/0
  |  
提交时间:2023/12/13
Marine-derived fungus
Penicillium cyclopium
Verrucosidin derivatives
TDDFT-ECD calculations
Mosher's method
Antimicrobial activity
Calculation and prediction of sliding energy barriers by ffrst-principles combined with machine learning
期刊论文
Ceramics International, 2023, 期号: 49, 页码: 24752–24761
作者:
Yuan Niu
;
Yun Wang
;
Minjuan He
;
Wenhao He
;
Zhenghua Zha
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/01/02
First-principles calculations
Machine learning
Maximum sliding energy barrier
Elemental 2D materials
Friction
Interfacial charge transfer
Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 146, 页码: 61-71
作者:
Shi, Tan
;
Qiu, Xi
;
Zhou, Yundi
;
Lyu, Sixin
;
Li, Jing
收藏
  |  
浏览/下载:90/0
  |  
提交时间:2023/06/15
Refractory high-entropy alloys
Small vacancy clusters
First-principles calculations
Defect energetics
Radiation defect evolution
Green hydrophobic deep eutectic solvents as low-viscosity and efffcient lubricants
期刊论文
Tribology International, 2023, 期号: 185, 页码: 108531
作者:
Yuting Li
;
Cheng Cao
;
Meng Cai
;
Hao Li
;
Xiaoqiang Fan
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2024/01/02
Green lubricants
Hydrophobic deep eutectic solvents
Ultra-low viscosity
Anti-wear mechanism
First-principles calculations
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