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科研机构
金属研究所 [4]
北京大学 [3]
上海药物研究所 [3]
上海大学 [3]
力学研究所 [1]
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期刊论文 [14]
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2022 [1]
2020 [4]
2019 [1]
2017 [1]
2015 [3]
2012 [2]
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SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms
期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2022, 卷号: 40, 期号: 1, 页码: 160-168
作者:
Huang YP
;
Xia YJ
;
Yang LJ
;
Wei JC(韦佳辰)
;
Yang YI
收藏
  |  
浏览/下载:45/0
  |  
提交时间:2022/01/13
Molecular dynamics
Molecular modeling
Enhanced sampling
Machine learning
Computational chemistry
Effects of Al on the precipitation of B2 Cu-rich particles in Fe-Cu ferritic alloy: Experimental and theoretical study
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 卷号: 846, 页码: 12
作者:
Wang, Haiyan
;
Gao, Xueyun
;
Chen, Shuming
;
Li, Yiming
;
Wu, Zhongwang
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  |  
浏览/下载:25/0
  |  
提交时间:2021/02/02
Cu precipitate
Aging experiment
Mixing energy
Interatomic potential
Molecular dynamics
Effects of Al on the precipitation of B2 Cu-rich particles in Fe-Cu ferritic alloy: Experimental and theoretical study
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 卷号: 846, 页码: 12
作者:
Wang, Haiyan
;
Gao, Xueyun
;
Chen, Shuming
;
Li, Yiming
;
Wu, Zhongwang
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2021/02/02
Cu precipitate
Aging experiment
Mixing energy
Interatomic potential
Molecular dynamics
Microstructural Stability and Softening Resistance of a Novel Hot-Work Die Steel
期刊论文
CRYSTALS, 2020, 卷号: 10, 期号: 4, 页码: 16
作者:
Du, Ningyu
;
Liu, Hongwei
;
Fu, Paixian
;
Liu, Hanghang
;
Sun, Chen
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2021/02/02
hot-work die steel
thermal stability
carbide
dislocation
tempering kinetics
Microstructural Stability and Softening Resistance of a Novel Hot-Work Die Steel
期刊论文
CRYSTALS, 2020, 卷号: 10, 期号: 4, 页码: 16
作者:
Du, Ningyu
;
Liu, Hongwei
;
Fu, Paixian
;
Liu, Hanghang
;
Sun, Chen
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2021/02/02
hot-work die steel
thermal stability
carbide
dislocation
tempering kinetics
Exploring the Ligand Binding/Unbinding Pathway by Selectively Enhanced Sampling of Ligand in a Protein-Ligand Complex
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 卷号: 123, 期号: 38, 页码: 7974-7983
作者:
Shao, Qiang
;
Zhu, Weiliang
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  |  
浏览/下载:2/0
  |  
提交时间:2020/07/01
Influence of on-line tempering parameters on microstructure of medium-carbon steel
期刊论文
JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL, 2017, 卷号: 24, 页码: 59-66
作者:
Zhang, Hua[1]
;
Wu, Yan-xin[2]
;
Fu, Jian-xun[3]
;
Xu, Jie[4]
;
Zhai, Qi-jie[5]
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/04/24
Medium-carbon steel
Ultra-fast cooling
On-line tempering
Phase transformation kinetics
From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events
期刊论文
ACCOUNTS OF CHEMICAL RESEARCH, 2015, 卷号: 48, 期号: 4, 页码: 947-955
作者:
Yang, Lijiang
;
Liu, Cheng-Wen
;
Shao, Qiang
;
Zhang, Jun
;
Gao, Yi Qin
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  |  
浏览/下载:13/0
  |  
提交时间:2019/01/08
From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events
期刊论文
ACCOUNTS OF CHEMICAL RESEARCH, 2015
Yang, Lijiang
;
Liu, Cheng-Wen
;
Shao, Qiang
;
Zhang, Jun
;
Gao, Yi Qin
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
ACCELERATED MOLECULAR-DYNAMICS
HYBRID DENSITY FUNCTIONALS
ION MOBILITY SPECTROMETRY
HELIX BUNDLE PROTEINS
BETA-HAIRPIN PEPTIDE
DISPERSION CORRECTIONS
POTENTIAL-ENERGY
REPLICA-EXCHANGE
COMPLEX-SYSTEMS
WATER CLUSTERS
Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2 reversible arrow CH + H on Ni(111) as a case study
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2015
Sun, Geng
;
Jiang, Hong
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  |  
浏览/下载:8/0
  |  
提交时间:2017/12/03
DENSITY-FUNCTIONAL THEORY
FINDING SADDLE-POINTS
ADSORBED MOLECULES
1ST PRINCIPLES
FREE-ENERGIES
ADSORPTION
ENTROPIES
THERMODYNAMICS
APPROXIMATION
CHEMISTRY
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