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Effect of grain size gradient on the mechanical behavior of gradient nanograined pure iron: an atomic study
期刊论文
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2025, 卷号: 33, 期号: 1
作者:
Yang, Hao
;
Wang, Binjun
;
Duan, Lingjie
;
Chen, Yiyang
;
Xu, Chun
Adobe PDF(3636Kb)
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浏览/下载:263/2
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提交时间:2024/12/04
gradient nanocrystals
pure iron
uniaxial tension
deformation mechanism
molecular dynamics
A Multifunctional Molecular Modulated Strategy Featuring Novel Li+ Transport Centers and Li2O-Rich SEI Layer for High-Performance All-Solid-State Lithium Metal Batteries
期刊论文
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION, 2025
作者:
Wu, Shufen
;
Zhang, Nian
;
Du, Jintao
;
Tao, Feifan
;
Ma, Wenjun
Adobe PDF(8188Kb)
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浏览/下载:192/1
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提交时间:2025/03/14
Agglomeration - Cell engineering - Lithium compounds - Lithium-ion batteries - Selenium compounds - Silicon compounds
Conduction Mechanism - Engineering design - Interface protection - Li + - Li2O-rich solid electrolyte interphase - Lithium metal battery - Lithium metals - Molecular engineering - Multifunctional molecular engineering design - Multifunctionals - Solid electrolyte interphase - Unique li+ conduction mechanism
NesT-NABind: a Nested Transformer for Nucleic Acid-Binding Site Prediction on Protein Surface
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2025, 卷号: 65, 期号: 3, 页码: 1166-1177
作者:
Ma, Xinyue
;
Li, Fenglei
;
Chen, Qianyu
;
Gao, Shenghua
;
Bai, Fang
Adobe PDF(6662Kb)
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浏览/下载:131/8
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提交时间:2025/02/12
Nucleotides
Binding site predictions
Binding-sites
Biological functions
Contextual understanding
Local surfaces
Molecular recognition mechanism
Physiological process
Protein surface
Protein-nucleic acid interaction
Surface information
Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale Simulations
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 卷号: 64, 期号: 24
作者:
Muya Xiong
;
Tianqing Nie
;
Zhewen Li
;
Meiyi Hu
;
Haixia Su
Adobe PDF(7488Kb)
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浏览/下载:275/6
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提交时间:2024/12/02
Binding energy
Molecular docking
Structural dynamics
Coronaviruses
Covalent reaction
Dynamics simulation
Expert knowledge
Hybrid QM/MM
Inhibition mechanisms
Multi-scale simulation
Pathogenics
Reaction mechanism
Structure based drug designs
The Molecular Mechanism of Targeted Therapy Based on Terahertz Irradiation
会议论文
SPRINGER PROCEEDINGS IN PHYSICS, Chengdu, China, March 22, 2024 - March 24, 2024
作者:
Wang, Qiwei
Adobe PDF(38009Kb)
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浏览/下载:160/1
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提交时间:2024/08/09
Cancer cells
Diseases
Infrared radiation
Terahertz waves
Tissue
Antipsychotic drug
Biological tissue repair
Biological tissues
Irradiation effect
Longwave infrared
Molecular mechanism
Tera Hertz
Terahertz irradiation effect
Tissue repair
Tumor treatment
The Molecular Mechanism of Neural Signal Transduction Based on Terahertz Irradiation
会议论文
SPRINGER PROCEEDINGS IN PHYSICS, Chengdu, China, March 22, 2024 - March 24, 2024
作者:
Wang, Qiwei
Adobe PDF(38009Kb)
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浏览/下载:268/1
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提交时间:2024/08/09
Bond strength (chemical)
Ions
Molecular biology
Neurons
Signal transduction
Energy injection
Ion channel
Ion channel irradiation effect
Irradiation effect
Molecular mechanism
Neurotransmitter and receptor irradiation effect
Resonance energies
Tera Hertz
Terahertz resonance energy injection
Virtual wave based phasor field projection for photoacoustic imaging
期刊论文
APPLIED PHYSICS LETTERS, 2023, 卷号: 122, 期号: 9
作者:
Liu, Siyu
;
Feng, Xiaohua
;
Jiang, Daohuai
;
Gao, Fei
;
Zhao, Yongjian
Adobe PDF(1800Kb)
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浏览/下载:386/0
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提交时间:2023/03/17
Acoustic wave propagation
Molecular imaging
Photoacoustic effect
Signal to noise ratio
Acoustic pressures
Acoustic propagation
Backprojections
Imaging performance
Linear propagation
Phasors
Photo-acoustic imaging
Propagation mechanism
Source reconstruction
Time-of-flight imaging
Direct observation of hydration of a Nafion membrane using APXPS and AIMD simulation
期刊论文
THE JOURNAL OF CHEMICAL PHYSICS;, 2023, 卷号: 158, 期号: 7
作者:
Liu, Chiyan
;
Liu, Jian
;
Han, Yong
;
Wang, Zhangrui
;
Zhang, Hui
Adobe PDF(6740Kb)
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浏览/下载:349/4
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提交时间:2023/03/24
Binding energy
Density functional theory
Electrochemical impedance spectroscopy
Molecular dynamics
X ray photoelectron spectroscopy
Ambient-pressure x-ray photoelectron spectroscopies
Direct observations
Hydration process
Nafion membrane
Perfluorinated sulfonic acid
Spectra's
Sulfonic acid groups
Two electrode cells
Uptake mechanism
Water uptake
Atomistic simulations of twin facets associated with three-dimensional {1¯011} twins in magnesium
期刊论文
JOURNAL OF MAGNESIUM AND ALLOYS, 2023, 卷号: 13, 期号: 2, 页码: 626-639
作者:
Zeng, Qiyu
;
Gong, Mingyu
;
Ma, Houyu
;
Shen, Yao
;
Nie, Jian-feng
Adobe PDF(9127Kb)
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浏览/下载:239/1
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提交时间:2023/09/08
Magnesium
Piles
Twinning
Atomistic simulations
Deformation mechanism
Deformation twinning
Energy
Molecular statics
Non equilibrium
Pile-ups
Twin boundaries
Twin domains
Twinning disconnection
Proton Shuttle-Assisted Surface Reconstruction toward Nonpolar Facets-Terminated Zinc-Blende CdSe/CdS Core/Shell Quantum Dots
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2023, 卷号: 145, 期号: 48, 页码: 26287-26295
作者:
Zhou, Xiaolan
;
Pu, Chaodan
Adobe PDF(6148Kb)
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浏览/下载:347/5
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提交时间:2023/12/22
Absorption spectroscopy
Cadmium compounds
Carboxylation
High resolution transmission electron microscopy
II-VI semiconductors
Morphology
Semiconductor quantum dots
Zinc
Zinc sulfide
CdSe/CdS (core-shell) quantum dots
Growth process
Molecular mechanism
Morphology transformations
Non-polar
Novel morphologies
Proton shuttle
Surface atoms
Surfaces reconstruction
Zinc-blende CdSe
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