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兰州大学 [35]
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期刊论文 [34]
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chemistry [35]
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Simultaneous interactions of amphoteric halogen in XY (X = Cl, Br and Y = F, Cl, Br) with C and O atoms of CO2 in ring-shaped CO2 center dot X(Y)center dot CO2 complexes
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 卷号: 1076, 页码: 32-41
作者:
Yang, X
;
Zhou, PP
;
Zhou, DG
;
Zheng, PJ
;
Dai, Y
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/01/11
Halogen bond
Ring-shaped
Dihalogen molecule
CO2
Cooperativity
Insights into DFG-in and DFG-out JAK2 binding modes for a rational strategy of type II inhibitors combined computational study
期刊论文
RSC ADVANCES, 2016, 卷号: 6, 期号: 51, 页码: 45540-45552
作者:
Li, JJ
;
Tu, J
;
Cheng, P
;
Zhai, HL
;
Zhang, XY
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/01/11
Mechanisms of water-promoted aryl azide conversion into N-alkylated aniline: Two competitive pathways
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 卷号: 1070, 页码: 76-81
作者:
Zhou, DG
;
Zhou, PP
;
Jing, HW
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  |  
浏览/下载:5/0
  |  
提交时间:2017/01/11
DFT
Aryl azide
Bu2BOTf
Fukui function
Dual descriptor
Structural insights into flavones as protein kinase CK2 inhibitors derived from a combined computational study
期刊论文
RSC ADVANCES, 2015, 卷号: 5, 期号: 1, 页码: 462-476
作者:
Lv, M
;
Ma, SY
;
Tian, YL
;
Zhang, XY
;
Zhai, HL
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  |  
浏览/下载:2/0
  |  
提交时间:2016/03/29
A novel HBT-based Schiff base for colorimetric detection of aluminum: Synthesis, characterization, spectral and DFT computational studies
期刊论文
SENSORS AND ACTUATORS B-CHEMICAL, 2014, 卷号: 192, 页码: 386-392
-
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  |  
浏览/下载:62/0
  |  
提交时间:2014/12/05
Schiff base
Aluminum
HBT
Fluorescence probe
Interaction of a Schiff-base fluorescent sensor with Al3+: experimental and computational studies
期刊论文
JOURNAL OF COORDINATION CHEMISTRY, 2014, 卷号: 67, 期号: 4
-
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  |  
浏览/下载:3/0
  |  
提交时间:2014/12/05
Chemo-sensor
Schiff base
Aluminum
Density functional theory
Multipolar Electrostatics for Proteins: Atom-Atom Electrostatic Energies in Crambin
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 卷号: 35, 期号: 5, 页码: 343-359
作者:
Yuan, YN
;
Mills, MJL
;
Popelier, PLA
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  |  
浏览/下载:7/0
  |  
提交时间:2016/07/15
quantum chemical topology
force field
electrostatics
protein
amino acids
peptides
level of theory
ab initio
Multipole Moments
convergence
crambin
A beta(1-42)
Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 卷号: 54, 期号: 2
-
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  |  
浏览/下载:3/0
  |  
提交时间:2014/12/05
Binding mechanism of Orange G to human serum albumin: Saturation transfer difference-NMR, spectroscopic and computational techniques
期刊论文
DYES AND PIGMENTS, 2013, 卷号: 98, 期号: 2
-
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  |  
浏览/下载:64/0
  |  
提交时间:2014/12/05
Orange G (OG)
Nuclear magnetic resonance (NMR)
Saturation transfer difference (STD)
Steady-state fluorescence spectroscopy
Time-resolved fluorescence spectroscopy
Molecular modeling
Characterization of Zn-Containing Metal-Organic Frameworks by Solid-State 67Zn NMR Spectroscopy and Computational Modeling
期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2012, 卷号: 18, 期号: 39
-
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2014/12/05
desolvation
host-guest systems
metal-organic frameworks
NMR spectroscopy
solid-state structures
zinc
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