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期刊论文 [64]
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Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations
期刊论文
CHEMPHYSCHEM, 2021, 页码: 12
作者:
Hu, Tianyuan
;
Wang, Yanlei
;
Huo, Feng
;
He, Hongyan
;
Zhang, Suojiang
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浏览/下载:11/0
  |  
提交时间:2021/03/29
lithium polysulfides
ionic liquids
lithium-sulfur batteries
molecular dynamics
transport behaviors
Structures of solvated tetramethylammonium aluminate species and its transformation mechanism by DFT and Raman spectra
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2020, 卷号: 1199, 页码: 7
作者:
Guo, Jianwei
;
Wang, Zhi
;
Cao, Jianwei
;
Gong, Xuzhong
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  |  
浏览/下载:4/0
  |  
提交时间:2020/03/24
Solvated structure
Tetramethylammonium aluminate
transformation mechanism
DFT
Raman
A simulation study of water property changes using geometrical alteration in SPC/E
期刊论文
CHINESE PHYSICS B, 2018, 卷号: 27, 页码: 083103
作者:
Li, Ming-Ru
;
Zhang, Nan
;
Zhang, Feng-Shou
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  |  
浏览/下载:26/0
  |  
提交时间:2018/10/08
molecular dynamics simulation
geometric modification
intermolecular interaction
ion's solvation
The effects of implicit modeling of nonpolar solvation on protein folding simulations
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 27, 页码: 18410-18419
作者:
Shao, Qiang
;
Zhu, Weiliang
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  |  
浏览/下载:9/0
  |  
提交时间:2019/01/08
Assessing AMBER force fields for protein folding in an implicit solvent
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 10, 页码: 7206-7216
作者:
Shao, Oiang
;
Zhu, Weiliang
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  |  
浏览/下载:23/0
  |  
提交时间:2019/01/08
A Finite Element Solution of Lateral Periodic Poisson-Boltzmann Model for Membrane Channel Proteins
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 卷号: 19, 期号: 3, 页码: 17
作者:
Ji, Nan
;
Liu, Tiantian
;
Xu, Jingjie
;
Shen, Longzhu Q.
;
Lu, Benzhuo
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  |  
浏览/下载:26/0
  |  
提交时间:2018/07/30
laterally periodic Poisson-Boltzmann model
finite element method
membrane channel proteins
pore region
solvation
Tracking Physicochemical Conditions of Evaporite Deposition by Stable Magnesium Isotopes: A Case Study of Late Permian Langbeinites
期刊论文
Geochemistry, Geophysics, Geosystems, 2018, 卷号: 19, 期号: 8, 页码: 2615-2630
作者:
Chongqin Feng
;
Caihong Gao
;
Qing-Zhu Yin
;
Benjamin Jacobsen
;
Paul R. Renne
;
Jun Wang
;
Su-Chin Chang
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  |  
浏览/下载:32/0
  |  
提交时间:2019/06/12
Parent Brine
Evaporite
Langbeinite
Mg Isotopes
Fractionation Factor
Prediction of Henry's law constant of CO2 in ionic liquids based on S-EP and S sigma-profile molecular descriptors
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2018, 卷号: 262, 页码: 139
作者:
Kang, XJ
;
Liu, CJ
;
Zeng, SJ
;
Zhao, ZJ
;
Qian, JG
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  |  
浏览/下载:37/0
  |  
提交时间:2018/12/29
Energy Gases
Extreme Learning-machine
Quantum Chemistry
Low-pressure Solubility
Ionic Liquids
Carbon-dioxide
Co2
Gas Solubility
Extreme Learning Machine
Thermodynamic Methods
Infinite-dilution
Cosmo-rs
283 k
Capture
Solvation
Computational prediction of cellulose solubilities in ionic liquids based on COSMO-RS
期刊论文
FLUID PHASE EQUILIBRIA, 2018, 卷号: 475, 页码: 25
作者:
Chu, YH
;
Zhang, XP
;
Hillestad, M
;
He, XZ
;
Chu, Yunhan
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  |  
浏览/下载:69/0
  |  
提交时间:2018/12/29
Ionic Liquids
Experimental-verification
Cellulose Solubility
Activity-coefficients
Cosmo-rs
Molecular-dynamics
Activity Coefficient
Screening Model
Excess Enthalpy
Force-field
Dissolution
Solvation
Chloride
Chemistry
Simulations
Incorporating Born solvation energy into the three-dimensional Poisson-Nernst-Planck model to study ion selectivity in KcsA K+ channels
期刊论文
PHYSICAL REVIEW E, 2017, 卷号: 96, 期号: 6, 页码: 10
作者:
Liu, Xuejiao
;
Lu, Benzhuo
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  |  
浏览/下载:45/0
  |  
提交时间:2018/07/30
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