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大连化学物理研究所 [11]
清华大学 [2]
北京大学 [2]
兰州理工大学 [2]
化学研究所 [2]
上海硅酸盐研究所 [1]
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期刊论文 [20]
发表日期
2016 [20]
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Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 145, 期号: 16
作者:
Wang, Chen-Wen
;
Han, Ke-Li
;
Lin, Sheng-Hsien
;
Liu, Yu-Hui
;
Wang, Shi-Ming
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2019/06/20
Photoinduced hydrogen-bonding dynamics
期刊论文
JOURNAL OF MOLECULAR MODELING, 2016, 卷号: 22, 期号: 9
作者:
Chu, Tian-shu
;
Xu, Jinmei
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2019/06/20
Dft/tddft Calculations
Electronic And Vibrational Dynamics
Femtolaser Spectroscopy Techniques
Photoinduced Hydrogen Bonding Dynamics
Photoinduced Phenomena
Theoretical Study of the ESIPT Process for a New Natural Product Quercetin
期刊论文
SCIENTIFIC REPORTS, 2016, 卷号: 6
作者:
Zhao, Jinfeng
;
Yang, Yunfan
;
Li, Yongqing
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2017/10/29
Excited state proton transfer coupled with twisted intermolecular charge transfer for N,N-dimethylanilino-1,3-diketone in high polar acetonitrile solvent
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2016, 卷号: 220, 页码: 735-741
作者:
Zhao, Jinfeng
;
Yang, Yang
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  |  
浏览/下载:22/0
  |  
提交时间:2019/06/20
Hydrogen Bond
Esipt
Tict
Frontier Molecular Orbitals
Potential Energy Surfaces
Research on Mg3N2 clusters adsorbing H by density functional theory
期刊论文
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2016, 卷号: 45, 期号: 5, 页码: 1182-1188
作者:
Chen, Yuhong
;
Li, Wenqiang
;
Zhang, Meiling
;
Zhang, Cairong
;
Kang, Long
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2020/11/14
Atoms
Chemical bonds
Electronic structure
Ground state
Hydrogen storage
Isomers
Magnesium compounds
(Mg3N2)nHm clusters
Adsorbed H
Bonding characteristics
Covalent interactions
Geometrical structure
Ground-state structures
Relative stabilities
Vibrational properties
Research on Mg3N2 Clusters Adsorbing H by Density Functional Theory
期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2016, 卷号: 45, 期号: 5, 页码: 1182-1188
作者:
Chen Yuhong
;
Li Wenqiang
;
Zhang Meiling
;
Zhang Cairong
;
Kang Long
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/11/15
(Mg3N2)(n)H-m clusters
adsorbed H
ground state structure
density functional theory
Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2016, 卷号: 159, 页码: 30-34
作者:
Yang, Dapeng
;
Zheng, Rui
;
Wang, Yusheng
;
Lv, Jian
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/06/20
Hydrogen Bonding
Esipt
Frontier Molecular Orbitals
Electronic Spectra
Potential Energy Curves
Effect of size polydispersity on the structural and vibrational characteristics of two-dimensional granular assemblies
期刊论文
2016, 2016
张国华
;
孙其诚
;
石志萍
;
冯旭
;
顾强
;
金峰
;
Zhang Guo-Hua
;
Sun Qi-Cheng
;
Shi Zhi-Ping
;
Feng Xu
;
Gu Qiang
;
Jin Feng
收藏
  |  
浏览/下载:7/0
Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study
期刊论文
2016, 2016
MUHAMMAD Naeem Ahmed
;
IFZAN Arshad
;
WANG Bo
;
SHAHID Hameed
;
BILAL Ahmad Khan
;
KHAWAJA Ansar Yasin
;
MUHAMMAD Moazzam Naseer
;
MUHAMMAD Naeem Ahmed
;
IFZAN Arshad
;
WANG Bo
;
SHAHID Hameed
;
BILAL Ahmad Khan
;
KHAWAJA Ansar Yasin
;
MUHAMMAD Moazzam Naseer
收藏
  |  
浏览/下载:3/0
Preparation and characterization of orthorhombic Fe-2(MoO4)(3) and first-principle study of its negative thermal expansion properties
期刊论文
ACTA PHYSICA SINICA, 2016, 卷号: 65, 期号: 5
作者:
Chai Feng-Tao
;
Yue Ji-Li
;
Qiu Wu-Jie
;
Guo Hai-Bo
;
Chen Li-Jiang
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2017/02/27
Fe-2(MoO4)(3)
phonon mode
negative thermal expansion
first principles calculations
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