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Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping
期刊论文
Journal of Physics: Condensed Matter, 2021, 卷号: 33
作者:
Song,Lingling
;
Yang,Zhihong
;
Liu,Lu
;
Yuan,Liwei
;
Zhao,Han
收藏
  |  
浏览/下载:66/0
  |  
提交时间:2021/05/24
stable half-metallicity
edge dihydrogenation
silicene
edge state
electrostatic potential
Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding
期刊论文
JOURNAL OF MOLECULAR MODELING, 2020, 卷号: 26, 期号: 10, 页码: 12
作者:
Zhang, Qihua
;
Smalley, Adam
;
Zhu, Zhengdan
;
Xu, Zhijian
;
Peng, Cheng
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  |  
浏览/下载:50/0
  |  
提交时间:2020/12/21
Halogen bonding
Fused-ring heteroaromatics
Quantum chemistry calculation
sigma-hole
Electrostatic potential
Binding energy
Imidazolium-based ionic liquids with inorganic anions in the extraction of salidroside and tyrosol from Rhodiola: The role of cations and anions on the extraction mechanism
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2019, 卷号: 275
作者:
Zhang, Yuefei
;
Zhou, Zhangli
;
Zou, Lian
;
Chi, Ruan
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  |  
浏览/下载:17/0
  |  
提交时间:2019/12/05
Ionic liquid
Rhodiola
Salidroside
Tyrosol
Electrostatic potential analysis
Determinant of ESIPT Mechanism by the Structure Designed for Symmetrical and Unsymmetrical Molecules
期刊论文
ACS Applied Bio Materials, 2019, 页码: 3622-3629
作者:
Dong, Hao
;
Zhao, Jinfeng
;
Yang, Huan
;
Zheng, Yujun
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  |  
浏览/下载:97/0
  |  
提交时间:2019/12/11
charge transfer
excited state proton transfer
modified structure
molecular electrostatic potential
potential energy surface
Extraction and stripping of platinum (IV) from acidic chloride media using guanidinium ionic liquid
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2019, 卷号: 293
作者:
Wang, Ning
;
Wang, Qi
;
Lu, Wenjuan
;
Ru, Miaoyan
;
Yang, Yanzhao
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  |  
浏览/下载:9/0
  |  
提交时间:2019/12/11
Guanidinium ionic liquid
Platinum(IV)
Selective extraction
Electrostatic potential map
Theoretical counter-current stages
Solvation effect on the ESIPT mechanism of 2-(4 '-amino-2 '-hydroxyphenyl)-1H-imidazo- [4,5-c]pyridine
期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 367, 页码: 261-269
作者:
Wang, Yi
;
Tang, Zhe
;
Lu, Meiheng
;
Liu, Kangjing
;
Zhao, Yanliang
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  |  
浏览/下载:65/0
  |  
提交时间:2019/06/20
ESIPT
Molecular electrostatic potential surface
Frontier molecular orbitals
Potential-energy curves
Solvation effect on the esipt mechanism of 2-(4 '-amino-2 '-hydroxyphenyl)-1h-imidazo- [4,5-c]pyridine
期刊论文
Journal of photochemistry and photobiology a-chemistry, 2018, 卷号: 367, 页码: 261-269
作者:
Tang, Zhe
;
Lu, Meiheng
;
Liu, Kangjing
;
Zhao, Yanliang
;
Qi, Yutai
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  |  
浏览/下载:79/0
  |  
提交时间:2019/05/08
Esipt
Molecular electrostatic potential surface
Frontier molecular orbitals
Potential-energy curves
Critical Role of Molecular Electrostatic Potential on Charge Generation in Organic Solar Cells
期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2018, 卷号: 36, 期号: 6, 页码: 491-494
作者:
Yao, Huifeng
;
Qian, Deping
;
Zhang, Hao
;
Qin, Yunpeng
;
Xu, Bowei
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  |  
浏览/下载:30/0
  |  
提交时间:2019/04/09
Organic Solar Cells
Non-fullerene Acceptor
Molecular Electrostatic Potential
Exciton Dissociation
Sulfur speciation defined subcellular localization of coumarin derivatives: Correlation of structural relationship to biological behaviors
期刊论文
CHINESE CHEMICAL LETTERS, 2018, 卷号: 29, 期号: 2, 页码: 267-270
作者:
Yin, Hao-Yan
;
Tang, Juan
;
Zhang, Jun-Long
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  |  
浏览/下载:26/0
  |  
提交时间:2019/04/09
Fluorescent Imaging
Sulfur Speciation
Subcellular Localization
Sulfonium
Mitochondria Targeting
Electrostatic Surface Potential
Antiplatelet activity, molecular docking and QSAR study of novel N′-arylmethylidene-3-methyl-1-phenyl-6-p-chlorophenyl-1H-pyrazolo[3,4-b] pyridine-4-carbohydrazides
期刊论文
Medicinal Chemistry Research, 2018, 卷号: 27, 期号: 2, 页码: 388-405
作者:
Ramzan, Ayesha
;
Siddiqui, Sara
;
Irfan, Ahmad
;
Al-Sehemi, Abdullah G.
;
Ahmad, Aftab
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  |  
浏览/下载:6/0
  |  
提交时间:2019/12/04
Acyl Hydrazone
Density Functional Theory
Electrostatic Potential̇
Physiochemical Properties
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