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Interfacial charge transfer in semiconductor-molecular photocatalyst systems for proton reduction
期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS, 2017, 卷号: 33, 页码: 165-179
作者:
Wang, Xiuli
;
Li, Can
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浏览/下载:134/0
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提交时间:2019/06/20
Semiconductor
Quantum Dots
Molecular Catalyst
Interfacial Charge Transfer
Charge Carrier Dynamics
Surface States
Probing relationship between structure and viscosity of unentangled polymers in steady shear flow
期刊论文
SCIENCE CHINA-CHEMISTRY, 2017, 卷号: 60, 期号: 12, 页码: 1609-1616
作者:
Xu, Xiaolei
;
Chen, Jizhong
;
An, Lijia
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  |  
浏览/下载:39/0
  |  
提交时间:2019/04/09
Molecular Dynamics Simulation
Polymer
Shear Flow
Viscosity
Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics
期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 30, 期号: 6, 页码: 735-760
作者:
Li, De-zhang
;
Chen, Zi-fei
;
Zhang, Zhi-jun
;
Liu, Jian
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  |  
浏览/下载:35/0
  |  
提交时间:2019/04/09
Stochastic Process
Thermostat
Molecular Dynamics
Virtual Dynamics
Andersen Thermostat
Canonical Ensemble
Conformation and dynamics of the C-terminal region in human phosphoglycerate mutase 1
期刊论文
ACTA PHARMACOLOGICA SINICA, 2017, 卷号: 38, 期号: 12, 页码: 1673-1682
作者:
Liu, Shi-en
;
Hu, Jun-chi
;
Zhang, Hao
;
Xu, Pan
;
Wan, Wei
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  |  
浏览/下载:19/0
  |  
提交时间:2019/01/08
phosphoglycerate mutase 1 (PGAM1)
human cancers
metabolic target
C-terminal region
conformational changes
molecular dynamics simulation
Molecular Dynamics Research of Crack Propagation of Single Crystal gamma-TiAl Alloy along the Different Crystalline Phases
期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2017, 卷号: 46, 期号: 12, 页码: 3792-3798
作者:
Luo Dechun
;
Rui Zhiyuan
;
Fu Rong
;
Zhang Ling
;
Cao Hui
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  |  
浏览/下载:4/0
  |  
提交时间:2019/11/15
gamma-TiAl alloy
molecular dynamics
crystallographic orientation
crack propagation
Molecular Dynamics Research of Crack Propagation of Single Crystal γ-TiAl Alloy along the Different Crystalline Phases
期刊论文
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2017, 卷号: 46, 期号: 12, 页码: 3792-3798
作者:
Luo, Dechun
;
Rui, Zhiyuan
;
Fu, Rong
;
Zhang, Ling
;
Cao, Hui
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  |  
浏览/下载:13/0
  |  
提交时间:2020/11/14
Brittleness
Crack propagation
Crack tips
Dislocations (crystals)
Molecular dynamics
Molecular orientation
Plasticity
Single crystals
Stress analysis
Titanium alloys
Crystalline phasis
Crystallographic orientations
Dislocation emissions
Mechanical behavior
Molecular dynamics simulations
Orientation effect
TiAl alloy
Uniaxial tensions
New understanding of nano-scale interstitial dislocation loops in BCC iron
期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 卷号: 29, 页码: 7
作者:
Gao, N.
;
Chen, J.
;
Kurtz, R. J.
;
Wang, Z. G.
;
Zhang, R. F.
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浏览/下载:26/0
  |  
提交时间:2018/05/31
dislocation loop
non-conservation of Burgers vector law
molecular dynamics
rotation of loop
Investigating, the affinity of BDE154 and 3OH-BDE154 with HSA: Experimental and simulation validation
期刊论文
ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY, 2017, 卷号: 51, 期号: 0, 页码: 85-93
作者:
Nie, Jinfang
;
Yang, Wu
;
Yang, Lulu
;
Yi, Zhongsheng
;
Wu, Zhiwei
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  |  
浏览/下载:20/0
  |  
提交时间:2018/07/26
Human Serum Albumin
Binding Studies
Circular Dichroism
Molecular Dynamics
The stress-velocity relationship of twinning partial dislocations and the phonon-based physical interpretation
期刊论文
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 2017, 卷号: 60, 期号: 11
作者:
Wei YJ(魏宇杰)
;
Peng SY(彭神佑)
;
Wei, YJ (reprint author), Chinese Acad Sci, Inst Mechan, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China.
;
Wei, YJ (reprint author), Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China.
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  |  
浏览/下载:30/0
  |  
提交时间:2017/12/18
Dislocation Mobility
Transverse And Longitudinal Phonons
Subsonic And Supersonic Velocity
Stress-velocity Relationship
Molecular Dynamics
Efficiency and fidelity of molecular simulations relevant to dislocation evolutions
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 139, 页码: 266-272
作者:
Shuang F(双飞)
;
Xiao P(肖攀)
;
Ke FJ(柯孚久)
;
Bai YL(白以龙)
;
Xiao, P (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.
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  |  
浏览/下载:38/0
  |  
提交时间:2017/11/29
Molecular Dynamics
Energy Minimization
Dislocation Evolution
Computational Efficiency
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