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辽宁师范大学 [10]
厦门大学 [9]
北京大学 [9]
长春应用化学研究所 [7]
山东大学 [6]
大连化学物理研究所 [5]
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期刊论文 [59]
会议论文 [1]
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Noncovalent interactions between O6-corona[6]arene nanorings and fullerenes C60 and C70: Atypical ring ball-shaped host-guest systems
期刊论文
Journal of Physical Organic Chemistry, 2019, 卷号: 32
作者:
Yuan, Kun
;
Zhao, Rui-Sheng
;
Li, Meng-Yang
;
Liu, Yan-Zhi
;
Yuan, Zhao
收藏
  |  
浏览/下载:92/0
  |  
提交时间:2019/11/19
Fluorescence emission spectroscopy
Host guest complexes
Non-covalent interaction
Polarizable continuum model
Reduced density gradients
Theoretical calculations
Thermodynamic information
Time dependent density functional theory
A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids
期刊论文
MOLECULES, 2018, 卷号: 23, 期号: 1
作者:
Chu, Huiying
;
Peng, Xiangda
;
Li, Yan
;
Zhang, Yuebin
;
Li, Guohui
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2019/06/20
Lipid Polarizable Force Field
Dmpg
Pops
Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids
期刊论文
MOLECULAR PHYSICS, 2018, 卷号: 116, 期号: 7-8, 页码: 1037-1050
作者:
Li, Guohui
;
Chu, Huiying
;
Peng, Xiangda
;
Li, Yan
;
Zhang, Yuebin
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2019/06/20
Polarizable Atomic Multipole-based Force Field
Membrane Bilayers Model
Dopc
Pope
Higher Accuracy Achieved in the Simulations of Protein Structure Refinement, Protein Folding, and Intrinsically Disordered Proteins Using Polarizable Force Fields
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 卷号: 9, 页码: 7110-7116
作者:
Wang, Anhui
;
Zhang, Zhichao
;
Li, Guohui
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/02
Bioinformatics
Molecular dynamics
Polarization, Biomolecular Simulation
Conformational ensemble
Electronic polarization
Electrostatic polarization
Intrinsically disordered proteins
Molecular dynamics simulations
Polarizable force field
Protein structure prediction, Proteins
Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids
期刊论文
2018, 卷号: 116, 期号: 7-8,SI, 页码: 1037-1050
作者:
Chu, Huiying
;
Peng, Xiangda
;
Li, Yan
;
Zhang, Yuebin
;
Min, Hanyi
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2020/01/03
polarizable atomic multipole-based force field
membrane bilayers model
DOPC
POPE
Odd Even Effect of Thiophene Chain Lengths on Excited State Properties in Oligo(thienyl ethynylene)-Cored Chromophores
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
Wang, Xian
;
He, Guiying
;
Li, Yang
;
Kuang, Zhuoran
;
Guo, Qianjin
;
Wang, Jin-Liang
;
Pei, Jian
;
Xia, Andong
收藏
  |  
浏览/下载:101/0
  |  
提交时间:2017/12/03
INTRAMOLECULAR CHARGE-TRANSFER
POLARIZABLE CONTINUUM MODEL
PHOTOPHYSICAL PROPERTIES
SOLVATION DYNAMICS
FEMTOSECOND SPECTROSCOPY
CONJUGATED POLYMERS
MOLECULAR-OXYGEN
SINGLET-STATE
SOLAR-CELLS
FLUORESCENCE
DFT calculation and experimental validation on the interactions of bis(trifluoromethylsulfonyl)imide and hexafluorophosphate with cesium
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2017
Sun, Taoxiang
;
Duan, Wuhua
;
Wang, Yaxing
;
Hu, Shaowen
;
Wang, Shuao
;
Chen, Jing
;
Shen, Xinghai
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
Ionic liquids
Cesium
DFT calculation
Crystal structure
TEMPERATURE IONIC LIQUIDS
POLARIZABLE CONTINUUM MODEL
CROWN-ETHERS
SOLVENT-EXTRACTION
DENSITY
SELECTIVITY
CS+
QM/MM(ABEEM) Study on the Ligand Substitution Processes of Ruthenium(III) Complex NAMI-A
期刊论文
Chinese Journal of Chemistry, 2017, 卷号: Vol.35 No.3, 页码: 354-362
作者:
Hui Li
;
Ting-Ting Sun
;
Chao Zhang
;
Linlin Liu
;
Dongxia Zhao and Zhongzhi Yang
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/02/27
computational
chemistry
reaction
mechanisms
QM/MM(ABEEM)
ABEEMσπ
polarizable
force
field
activation
free
energy
QM/MM(ABEEM) Study on the Ligand Substitution Processes of Ruthenium(Ⅲ) Complex NAMI-A
期刊论文
中国化学(英文版), 2017, 卷号: 第35卷
作者:
Hui Li
;
Ting-Ting Sun
;
Chao Zhang
;
Linlin Liu
;
Dongxia Zhao
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/03/04
computational
chemistry
reaction
mechanisms
QM/MM(ABEEM)
ABEEMσπ
polarizable
force
field
activation
free
energy
QM/MM(ABEEM) Study on the Ligand Substitution Processes of Ruthenium(Ill) Complex NAMI-A
期刊论文
中国化学(英文版), 2017, 卷号: 第35卷, 页码: 354-362
作者:
Hui Li
;
Ting-Ting Sun
;
Chao Zhang
;
Linlin Liu
;
Dongxia Zhao
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/03/04
COMPUTATIONAL
chemistry
reaction
mechanisms
QM/MM(ABEEM)
ABEEMcyn
polarizable
FORCE
field
activation
free
cnergy
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