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期刊论文 [13]
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2022 [13]
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Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method
期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:
He YY(何雨旸)
;
Gao,Caihong
;
Wei,Wei
;
Liu,Yun
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Perspectives of Machine Learning Development on Kerogen Molecular Model Reconstruction and Shale Oil/Gas Exploitation
期刊论文
ENERGY & FUELS, 2022, 页码: 20
作者:
Kang DL(康东亮)
;
Ma J(马骏)
;
Zhao YP(赵亚溥)
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  |  
浏览/下载:19/0
  |  
提交时间:2023/02/03
The Role of NMR in Metal Organic Frameworks: Deep Insights into Dynamics, Structure and Mapping of Functional Groups
期刊论文
MATERIALS TODAY ADVANCES, 2022, 卷号: 16
作者:
Rehman, Sajid Ur
;
Xu, Shuai
;
Xu, Huangtao
;
Tao, Tongxiang
;
Li, Yunyan
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  |  
浏览/下载:18/0
  |  
提交时间:2022/12/22
Metal organic frameworks
NMR
mapping of functional groups
host-guest interaction
Kinetic analysis of wetting and spreading at high temperatures: A review
期刊论文
Advances in Colloid and Interface Science, 2022, 卷号: 305
作者:
Lin, Qiaoli
;
Xie, Kaibin
;
Sui, Ran
;
Mu, Dekui
;
Cao, Rui
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  |  
浏览/下载:22/0
  |  
提交时间:2022/06/20
Dynamic models
Kinetics
Mass transfer
Metals
Phase interfaces
Dynamics models
Formation process
Highest temperature
Interface formation
Kinetic analysis
Kinetic factors
Liquid/solid interface
Spreading dynamics
Wetting and spreading
Wetting behavior
Cucumber (Cucumis sativus L.) Leaf Extract as a Green Corrosion Inhibitor for Carbon Steel in Acidic Solution: Electrochemical, Functional and Molecular Analysis
期刊论文
MOLECULES, 2022, 卷号: 27, 期号: 12, 页码: 18
作者:
Feng, Lijuan
;
Zhang, Shanshan
;
Hao, Long
;
Du, Hongchen
;
Pan, Rongkai
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  |  
浏览/下载:15/0
  |  
提交时间:2022/09/16
carbon steel
extract
green corrosion inhibitor
quantum chemical calculation
Wall-Confined Spreading Dynamics on the Surface of Surfactant Solution
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 页码: 4315-4320
作者:
Ji, Wenjie
;
Lan, Ding
;
Li, Weibin
;
Yuan, Quanzi
;
Wang, Yuren
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  |  
浏览/下载:29/0
  |  
提交时间:2022/08/02
Molecular Dynamics Simulation of Chip Morphology in Nanogrinding of Monocrystalline Nickel
期刊论文
COATINGS, 2022, 卷号: 12, 期号: 5
作者:
Wei, Xingchun
;
Wang, Xiaowen
;
Qu, Dingfeng
;
Zhu, Zongxiao
;
Chen, Weihua
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  |  
浏览/下载:12/0
  |  
提交时间:2022/06/21
monocrystalline nickel
molecular dynamics
chip morphology
spherical chip
strip chip
atomic kinetic energy
Network-based integrative analysis of single-cell transcriptomic and epigenomic data for cell types
期刊论文
BRIEFINGS IN BIOINFORMATICS, 2022, 卷号: 23, 期号: 2, 页码: 13
作者:
Wu, Wenming
;
Zhang, Wensheng
;
Ma, Xiaoke
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  |  
浏览/下载:30/0
  |  
提交时间:2022/07/25
single-cell multi-omics data
integrative analysis
adaptive graph learning
cell type
Effect of Substrate Surface Morphology on Thermal Spraying and Bonding Strength of Ni/Fe via Atomistic Simulation
期刊论文
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2022, 卷号: 51, 期号: 3, 页码: 881-887
作者:
Lei, Chunli
;
Dong, Jianyong
;
Yang, Shengze
;
Cao, Hui
;
Zhang, Jun
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2022/06/20
Diffusion bonding
Molecular dynamics
Morphology
Sprayed coatings
Stress concentration
Surface measurement
Atomistic simulations
Bonding strength
Defect evolution
matrix
Molecular dynamics methods
Nano thermal spraying
Rough surfaces
Smooth surface
Stresses distribution
Substrate surface morphology
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
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  |  
浏览/下载:45/0
  |  
提交时间:2022/01/13
Molecular dynamics
Molecular modeling
Enhanced sampling
Machine learning
Computational chemistry
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