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浏览/检索结果:
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Effect of Crystal Orientation and Temperature on Fracture Behaviour of Single Crystal TiAl-Nb Alloys with Void
期刊论文
Cailiao Daobao/Materials Reports, 2021, 卷号: 35, 期号: 10, 页码: 10114-10119
作者:
Kou, Peipei
;
Feng, Ruicheng
;
Li, Haiyan
;
Li, Longlong
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2022/02/17
Aluminum alloys
Chromium alloys
Crystal orientation
Elastic moduli
Fracture
Fracture mechanics
Molecular dynamics
Molecular orientation
Single crystals
Ternary alloys
Titanium alloys
Yield stress
Fracture behaviour
Material failures
Micro-defects
Molecular dynamics methods
Nb alloys
Solid solution strengthening
Ti-al-nb alloys
Yield strain
Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 页码: 8
作者:
Peng, Cheng
;
Wang, Jinan
;
Xu, Zhijian
;
Cai, Tingting
;
Zhu, Weiliang
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  |  
浏览/下载:28/0
  |  
提交时间:2020/07/01
adaptive steered molecular dynamics (ASMD)
binding affinity
HIV-1 protease
semi-empirical quantum mechanics
The effect of residual stress on Σ3(111) twin boundaries fracture behavior in γ-TiAl with molecular dynamics simulation
期刊论文
Modelling and Simulation in Materials Science and Engineering, 2020, 卷号: 28, 期号: 1
作者:
Feng, Ruicheng
;
Song, Wenyuan
;
Li, Haiyan
;
Wang, Maomao
;
Qi, Yongnian
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2020/11/14
Crystallization
Fracture
Fracture mechanics
Grain boundaries
Microcracks
Molecular dynamics
Nucleation
Residual stresses
Tensile stress
Textures
Titanium alloys
Distribution of residual stress
Intergranular fracture
Molecular dynamics simulations
Residual compressive stress
Residual tensile stress
Tensile deformation
TiAl alloy
Twin boundaries
Synthesis of Pure Silica MWW Zeolite in Fluoride Medium by Using an Imidazolium-Based Long Dication
期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2019, 卷号: 25, 期号: 6, 页码: 1561-1572
作者:
Gomez-Hortiguela, Luis
;
Lu, Peng
;
Camblor, Miguel A.
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  |  
浏览/下载:53/0
  |  
提交时间:2019/06/20
density functional calculations
fluoride media
molecular mechanics
structure directing agent
zeolites
Synthesis of pure silica mww zeolite in fluoride medium by using an imidazolium-based long dication
期刊论文
Chemistry-a european journal, 2019, 卷号: 25, 期号: 6, 页码: 1561-1572
作者:
Lu, Peng
;
Gomez-Hortiguela, Luis
;
Camblor, Miguel A.
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  |  
浏览/下载:144/0
  |  
提交时间:2019/05/08
Density functional calculations
Fluoride media
Molecular mechanics
Structure directing agent
Zeolites
Atomic force microscopy in probing tumor physics for nanomedicine
期刊论文
IEEE Transactions on Nanotechnology, 2019, 卷号: 18, 页码: 83-113
作者:
Xi N(席宁)
;
Wang YC(王越超)
;
Liu LQ(刘连庆)
;
Li M(李密)
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2018/12/16
atomic force microscopy
physical oncology
nanomedicine
cell mechanics
molecular recognition
tissue characterization
Effect of F, Cl, Br and I substitution on the BphB enzyme for the degradation of halogenated biphenyls, revealed by quantum and molecular mechanics
期刊论文
ENVIRONMENTAL CHEMISTRY LETTERS, 2019, 卷号: 17, 期号: 2, 页码: 1167-1173
作者:
Zhang, Ruiming
;
Zhuang, Tao
;
Zhang, Qingzhu
;
Wang, Wenxing
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/11
Quantum mechanics
molecular mechanics
Polyhalogenated biphenyls
Metabolites
Dehydrogenation
Electrostatic influence
Biodegradation mechanism of polyesters by hydrolase from Rhodopseudomonas palustris: An in silico approach
期刊论文
CHEMOSPHERE, 2019, 卷号: 231, 页码: 126-133
作者:
Wang, Xiaodan
;
Chen, Jinfeng
;
Tang, Xiaowen
;
Wang, Junjie
;
Zhu, Ledong
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/11
Quantum mechanics/molecular mechanics
Polyester
Enzymatic
transformation
MM-PBSA
Harnessing fluoroacetate dehalogenase for defluorination of fluorocarboxylic acids: in silico and in vitro approach
期刊论文
ENVIRONMENT INTERNATIONAL, 2019, 卷号: 131
作者:
Li, Yanwei
;
Yue, Yue
;
Zhang, Hongxia
;
Yang, Zhongyue
;
Wang, Hui
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2019/12/11
Quantum mechanics/molecular mechanics
Enzymatic Defluorination
Enzymatic conformations
Substitution effect
Catalysis mechanism of oxidized polyvinyl alcohol by pseudomonas hydrolase: Insights from molecular dynamics and QM/MM analysis
期刊论文
CHEMICAL PHYSICS LETTERS, 2019, 卷号: 721, 页码: 49-56
作者:
Chen, Jinfeng
;
Wang, Junjie
;
Li, Yanwei
;
Wang, Xiaodan
;
Zhuang, Tao
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2019/12/11
Quantum mechanics/molecular mechanics
Polyvinyl alcohol
Biodegradation
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