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大连化学物理研究所 [16]
合肥物质科学研究院 [14]
北京大学 [11]
高能物理研究所 [10]
化学研究所 [7]
武汉大学 [6]
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期刊论文 [93]
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2017 [98]
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An analogy study on ESIPT reaction for 3BHC sensor between polar DMF and nonpolar toluene
期刊论文
CANADIAN JOURNAL OF CHEMISTRY, 2017, 卷号: 95, 期号: 12, 页码: 1303-1307
作者:
Song, Xiaoyan
;
Yang, Dapeng
;
Jia, Min
;
Wu, Jingyuan
;
Zhang, Qiaoli
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2017/12/19
hydrogen bond
ESIPT
potential energy curves
An analogy study on ESIPT reaction for 3BHC sensor between polar DMF and nonpolar toluene
期刊论文
CANADIAN JOURNAL OF CHEMISTRY, 2017, 卷号: 95, 期号: 12, 页码: 1303-1307
作者:
Wu, Jingyuan
;
Zhang, Qiaoli
;
Song, Xiaoyan
;
Jia, Min
;
Yang, Dapeng
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2017/12/19
hydrogen bond
ESIPT
potential energy curves
Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 47, 页码: 9099-9105
作者:
Yi, J
;
Yang, WH
;
Sun, WH
;
Nomura, K
;
Hada, M
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/04/08
Substrate-Dependent Two-State Reactivity in Iron-Catalyzed Alkene [2+2] Cycloaddition Reactions
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 139, 期号: 44, 页码: 15564-15567
作者:
Hu, Lianrui
;
Chen, Hui
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  |  
浏览/下载:18/0
  |  
提交时间:2018/04/25
Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory
期刊论文
CRYSTENGCOMM, 2017, 卷号: 19, 期号: 38, 页码: 5721-5726
作者:
Zheng, Guimei
;
Yao, Yanan
;
Zhang, Shujie
;
Wan, Songming
;
You, Jinglin
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  |  
浏览/下载:23/0
  |  
提交时间:2018/08/16
Modeling sigma-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 10, 页码: 4841-4853
作者:
Hu, Lianrui
;
Chen, Kejuan
;
Chen, Hui
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  |  
浏览/下载:17/0
  |  
提交时间:2018/07/03
New methods for prediction of elastic constants based on density functional theory combined with machine learning
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 138, 页码: 135-148
作者:
Wang, Juan
;
Yang, Xiaoyu
;
Zeng, Zhi
;
Zhang, Xiaoli
;
Zhao, Xushan
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  |  
浏览/下载:30/0
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提交时间:2018/08/16
Prediction Of Elastic Constants
Materials Informatics
Dft Calculation
Neural Network
General Regression Neural Network
Support Vector Regression
(C6H5C2H4NH3)(2)GeI4: A Layered Two-Dimensional Perovskite with Potential for Photovoltaic Applications
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017, 卷号: 8, 期号: 18, 页码: 4402-4406
作者:
Deng, Wei-Qiao
;
Cheng, Pengfei
;
Wu, Tao
;
Zhang, Jiangwei
;
Li, Yajuan
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  |  
浏览/下载:36/0
  |  
提交时间:2017/12/20
(C6H5C2H4NH3)(2)GeI4: A Layered Two-Dimensional Perovskite with Potential for Photovoltaic Applications
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017, 卷号: 8, 期号: 18, 页码: 4402-4406
作者:
Deng, Wei-Qiao
;
Cheng, Pengfei
;
Wu, Tao
;
Zhang, Jiangwei
;
Li, Yajuan
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2017/12/20
Development of simulation approach for two-dimensional chiral molecular self-assembly driven by hydrogen bond at the liquid/solid interface
期刊论文
SURFACE SCIENCE, 2017, 卷号: 663, 页码: 71-80
作者:
Qin, Yuan
;
Yao, Man
;
Hao, Ce
;
Wan, Lijun
;
Wang, Yunhe
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  |  
浏览/下载:14/0
  |  
提交时间:2018/04/13
Self-assembly
Hydrogen Bond
Molecular Simulation
Chirality
Interface
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