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过程工程研究所 [6]
兰州理工大学 [4]
上海药物研究所 [2]
武汉岩土力学研究所 [2]
力学研究所 [1]
海洋研究所 [1]
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期刊论文 [19]
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2021 [19]
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Inhibition performance of 4-mercaptopyridine toward the corrosion of carbon steel in hydrochloric acid solution
期刊论文
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 2021, 页码: 15
作者:
Han, Peng
;
Sun, Xin
;
Zhang, Buyun
;
Chang, Zhixuan
;
Shen, Ji
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  |  
浏览/下载:44/0
  |  
提交时间:2022/02/18
Surfactant
interface
electrochemical
bilayer
simulation
Structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading: insights from molecular dynamic simulation
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2021, 卷号: 1245, 页码: 9
作者:
Wang, Junxia
;
Ren, Weizhong
;
Yan, Shilin
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  |  
浏览/下载:29/0
  |  
提交时间:2022/01/05
Molecular dynamic simulation
Cyclic thermal loading
Albite-quartz system
Rock weathering
Atomistic simulation of alpha-Fe(100)-lead-bismuth eutectic (LBE) solid-liquid interface
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2021, 卷号: 555, 页码: 8
作者:
Zhou, Ting
;
Gao, Xing
;
Ma, Zhiwei
;
Chang, Hailong
;
Shen, Tielong
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2021/12/08
Classical molecular dynamics
bcc Fe(100)-liquid lead-bismuth
eutectic(LBE) solid-liquid interface
bismuth eutectic (LBE) solid
Corrosion
Diffusion
Visualized Reaction Tracking and Physical Property Analysis for a Picked 3D Area in a Reactive Molecular Dynamics Simulation System
期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2021, 卷号: 37, 期号: 10, 页码: 11
作者:
Tang, Yujie
;
Zheng, Mo
;
Ren, Chunxing
;
Li, Xiaoxia
;
Guo, Li
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  |  
浏览/下载:22/0
  |  
提交时间:2021/08/31
ReaxFF MD
Regional reaction tracking
Physical property
Visualization
Tribological behaviors of DLC films with hierarchical surface textures under water lubrication: A molecular dynamic simulation
期刊论文
Journal of Micromechanics and Molecular Physics, 2021, 卷号: 6, 期号: 2150005, 页码: 22
作者:
Huan Chen
;
Guangan Zhang
;
Zhibin Lu
;
Xia Li†,
;
Narasimalu Srikanth
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  |  
浏览/下载:28/0
  |  
提交时间:2021/12/08
Hierarchical surface textures
tribological behaviors
diamond-like carbon films
water lubrication
molecular dynamic simulation
Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as targets for allosteric drug design
期刊论文
NATURE COMMUNICATIONS, 2021, 卷号: 12, 期号: 1, 页码: 15
作者:
Lu, Shaoyong
;
He, Xinheng
;
Yang, Zhao
;
Chai, Zongtao
;
Zhou, Shuhua
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  |  
浏览/下载:35/0
  |  
提交时间:2021/11/04
Shear deformation mechanical performance of Ni-Co alloy nanoplate by molecular dynamics simulation
期刊论文
MODERN PHYSICS LETTERS B, 2021, 卷号: 35, 期号: 19
作者:
Gao, Qing
;
Lu, Xuefeng
;
Guo, Xin
;
Ren, Junqiang
;
Xue, Hongtao
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  |  
浏览/下载:3/0
  |  
提交时间:2021/10/14
Ni-Co alloy
shear deformation
dislocation
molecular dynamic simulation
Insight of Synergistic Effect between CPP and Cargo on the Facilitation Mechanisms of R7-PTX Translocation: Experiments and Molecular Simulations
期刊论文
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 2021, 卷号: 161, 页码: 9
作者:
Wei, Yuping
;
Zhang, Caiying
;
Zhang, Man
;
Niu, Qionghong
;
Hui, Fengli
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  |  
浏览/下载:37/0
  |  
提交时间:2021/08/31
Cell penetrating peptide
Molecular dynamic simulation
Synergistic effect
Direct translocation
Endocytosis
Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics
期刊论文
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2021, 卷号: 156, 页码: 9
作者:
Gao, Mingjie
;
Li, Xiaoxia
;
Guo, Xin
;
Chen, Lei
;
Sun, Laizhi
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2021/08/31
ReaxFF molecular dynamics simulation
Coal pyrolysis
Organic oxygen
Evolution trend
Migration mechanism
Discovery of 1,5-Dihydro-4H-imidazol-4-one Derivatives as Potent, Selective Antagonists of CXC Chemokine Receptor 2
期刊论文
ACS MEDICINAL CHEMISTRY LETTERS, 2021, 卷号: 12, 期号: 5, 页码: 836-845
作者:
Che, Jinxin
;
Wang, Zhilong
;
Shen, Zheyuan
;
Zhuang, Weihao
;
Ying, Huazhou
收藏
  |  
浏览/下载:61/0
  |  
提交时间:2021/08/17
cancer metastasis
CXCR1
CXCR2
selectivity
antagonist
1,5-dihydro-4H-imidazol-4-one
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