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上海药物研究所 [9]
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期刊论文 [49]
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2021 [49]
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Identification of Cu(100)/Cu(111) Interfaces as Superior Active Sites for CO Dimerization During CO2 Electroreduction
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021
作者:
Wu, Zhi-Zheng
;
Zhang, Xiao-Long
;
Niu, Zhuang-Zhuang
;
Gao, Fei-Yue
;
Yang, Peng-Peng
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浏览/下载:51/0
  |  
提交时间:2022/02/14
Experimental and Computational Analysis of the Solution and Solid-State Conformations of Hexadepsipeptides from Beauveria felina
期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2021, 页码: 7
作者:
Du, Feng-Yu
;
Mandi, Attila
;
Li, Xiao-Ming
;
Meng, Ling-Hong
;
Kurtan, Tibor
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  |  
浏览/下载:51/0
  |  
提交时间:2022/02/18
Beauveria felina
Natural products
Destruxin hexadepsipeptides
Structure elucidation
Conformation analysis
Intrinsic sodium occurrence in Zhundong coal: Experimental observations and molecular modeling
期刊论文
FUEL, 2021, 卷号: 305, 页码: 12
作者:
Sun C(孙岑)
;
Wei XL(魏小林)
;
Kang RN(康润宁)
;
Bin F(宾峰)
;
Li S(李森)
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  |  
浏览/下载:46/0
  |  
提交时间:2021/11/01
Alkali metal occurrence model
Zhundong coal
Molecular model
DFT
NMR
Material Characterisation and Computational Thermal Modelling of Electron Beam Powder Bed Fusion Additive Manufacturing of Ti2448 Titanium Alloy
期刊论文
MATERIALS, 2021, 卷号: 14, 期号: 23, 页码: 23
作者:
Wang, Qiushuang
;
Zhang, Wenyou
;
Li, Shujun
;
Tong, Mingming
;
Hou, Wentao
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  |  
浏览/下载:20/0
  |  
提交时间:2022/07/01
electron beam powder bed fusion
thermal process modelling
Ti2448 alloy
phase transformation
computational modelling
Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compounds
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021, 页码: 10
作者:
Qian, Ying
;
Li, Xuelian
;
Wu, Jian
;
Zhou, Aimin
;
Xu, Zhijian
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  |  
浏览/下载:23/0
  |  
提交时间:2022/01/04
compound-protein interaction
convolutional neural network (CNN)
drug-drug interaction
image processing
structural images
Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes
期刊论文
ACS NANO, 2021, 卷号: 15
作者:
Yang, Kaishuai
;
Liu, Dayong
;
Qian, Zhengfang
;
Jiang, Dongting
;
Wang, Renheng
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  |  
浏览/下载:36/0
  |  
提交时间:2022/03/21
sodium-ion solid-state electrolytes
all-solid-state sodium batteries
computational auxiliary
ab initio calculations
molecular dynamics simulations
nanoscale insight
ion transport mechanisms
sodium-ion conductor
Probing the reaction mechanism of acetylene hydrochlorination on metal-free doped boron nitride: Decisive role of carbon dopant
期刊论文
APPLIED SURFACE SCIENCE, 2021, 卷号: 566, 页码: 7
作者:
Si, Chaowei
;
Lian, Zan
;
Yang, Min
;
Li, Bo
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  |  
浏览/下载:30/0
  |  
提交时间:2021/11/22
Metal-free catalysis
Boron Nitride
DFT
Acetylene hydroclorination
Carbon doping
Plasmon-enhanced dye-sensitized solar cells through porphyrin-silver nanoparticle hybrid structures: Experimental and computational studies
期刊论文
JOURNAL OF POWER SOURCES, 2021, 卷号: 511
作者:
Ghadari, Rahim
;
Sabri, Alireza
;
Saei, Paria-Sadat
;
Kong, Fantai
;
Mohammadzadeh, Yousef
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  |  
浏览/下载:56/0
  |  
提交时间:2021/11/01
Plasmonic effect
Dye-sensitized solar cells
Silver nanoparticles
Porphyrin
Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3
期刊论文
MATERIALS, 2021, 卷号: 14
作者:
Wang, Panpan
;
Cao, Qilong
;
You, Yuwei
;
Kong, Xiangshan
;
Wu, Xuebang
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  |  
浏览/下载:48/0
  |  
提交时间:2022/01/10
ZrCo alloys
disproportionation reaction
fixing helium
ab initio calculations
Near-Surface Geological Structure Seismic Wave Imaging Using the Minimum Variance Spatial Smoothing Beamforming Method
期刊论文
APPLIED SCIENCES-BASEL, 2021, 卷号: 11, 期号: 22, 页码: 32
作者:
Peng, Ming
;
Wang, Dengyi
;
Liu, Liu
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  |  
浏览/下载:41/0
  |  
提交时间:2022/01/05
near-surface
seismic imaging
beamforming
underground structure
reflection seismic
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