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科研机构
大连化学物理研究所 [5]
北京大学 [4]
合肥物质科学研究院 [3]
厦门大学 [2]
兰州理工大学 [2]
过程工程研究所 [2]
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内容类型
期刊论文 [23]
学位论文 [2]
发表日期
2017 [25]
学科主题
Physics [1]
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Corroborating study on the absolute configurations of trigochinins A-C
期刊论文
TETRAHEDRON LETTERS, 2017, 卷号: 58, 期号: 50, 页码: 4728-4730
作者:
Fan, Yao-Yue
;
Chen, Shi-Xin
;
Liu, Qun-Fang
;
Gan, Li-She
;
Yue, Jian-Min
收藏
  |  
浏览/下载:45/0
  |  
提交时间:2019/01/08
X-ray crystallography
Electronic Circular Dichroism (ECD)
Absolute configuration
Quantum chemical calculation
Experimental and Theoretical Study of Deprotonation of DNA Adenine Cation Radical
期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 30, 期号: 6, 页码: 664-670
作者:
Jie, Jia-long
;
Wang, Chen
;
Zhao, Hong-mei
;
Song, Di
;
Su, Hong-mei
收藏
  |  
浏览/下载:146/0
  |  
提交时间:2019/04/09
Dna Adenine
Deprotonation Rate Constant
Activation Energy Barrier
Density Functional Theory Calculation
A theoretical assignment on excited-state intramolecular proton transfer mechanism for quercetin
期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2017, 卷号: 30, 期号: 11
作者:
Yang, Dapeng
;
Yang, Guang
;
Zhao, Jinfeng
;
Zheng, Rui
;
Wang, Yusheng
收藏
  |  
浏览/下载:30/0
  |  
提交时间:2017/12/20
AIM
ESIPT
IR vibrational spectra
MOs
potential energy curves
A theoretical assignment on excited-state intramolecular proton transfer mechanism for quercetin
期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2017, 卷号: 30, 期号: 11
作者:
Yang, Guang
;
Zhao, Jinfeng
;
Zheng, Rui
;
Wang, Yusheng
;
Yang, Dapeng
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2017/12/20
AIM
ESIPT
IR vibrational spectra
MOs
potential energy curves
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
  |  
提交时间:2018/08/16
Prediction Of Elastic Constants
Materials Informatics
Dft Calculation
Neural Network
General Regression Neural Network
Support Vector Regression
The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 183, 页码: 37-44
作者:
Yang, Yun-Fan
;
Ma, Yan-Zhen
;
Li, Yong-Qing
;
Lan, Rui-Fang
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2017/10/29
Mechanical, electronic and thermodynamic properties of hexagonal and orthorhombic U2Mo: A first-principle calculation
期刊论文
PROGRESS IN NUCLEAR ENERGY, 2017, 卷号: 99, 期号: 无, 页码: 110-118
作者:
Chen, Ke
;
Tian, Xiaofeng
;
Yu, You
;
You, Zhenjiang
;
Ge, Liangquan
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  |  
浏览/下载:20/0
  |  
提交时间:2018/06/04
U2mo
Elastic Properties
Phonon Dispersion Relations
Stress-strain Relations
Density Functional Theory
The optimization, kinetics and mechanism of m-cresol degradation via catalytic wet peroxide oxidation with sludge-derived carbon catalyst
期刊论文
JOURNAL OF HAZARDOUS MATERIALS, 2017, 卷号: 326, 页码: 36-46
作者:
Zhao, Ying
;
Wei, Huangzhao
;
Wang, Yamin
;
Sun, Chenglin
;
Sun, Wenjing
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2017/10/29
Sludge-derived carbon catalyst
Catalytic wet peroxide oxidation
Response surface methodology
Kinetics
Density functional theory
Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents
期刊论文
JOURNAL OF LUMINESCENCE, 2017, 卷号: 183, 页码: 7-12
作者:
Zhang, Meixia
;
Zhao, Meiyu
;
Song, Peng
;
Wei, Qiang
;
Zhou, Qiao
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2017/10/29
ESIPT
Solvent effect
IR vibrational spectra
MOs
Potential energy curves
Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study
期刊论文
JOURNAL OF MOLECULAR MODELING, 2017, 卷号: 23, 期号: 3
作者:
Yu, Guangren
;
Liu, Xiaomin
;
Zhang, Xiaochun
;
Chen, Xiaochun
;
Liu, Zhiping
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2017/05/02
Azeotropic Point Elimination
Ionic Liquid
Ab Initio
Hydrogen Bond
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