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CAS IR Grid
机构
大连化学物理研究所 [7]
采集方式
OAI收割 [7]
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期刊论文 [7]
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2019 [1]
2018 [1]
2017 [1]
2010 [2]
2009 [1]
2007 [1]
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专题:大连化学物理研究所
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A time-dependent density functional theory study on the excited state behavior of a novel T-2(OH)B molecule
期刊论文
OAI收割
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 页码: 8
作者:
Jia, Min
;
Song, Xiaoyan
;
Yang, Xiaohui
;
Yang, Dapeng
  |  
收藏
  |  
浏览/下载:56/0
  |  
提交时间:2019/12/02
charge distribution
ESIPT
intramolecular hydrogen bond
potential energy curve
Elaborating the excited state behavior of 2-(4-N,N-dimethylaminophenyl)-imidazo[4,5-c]pyridine coupling with methanol solvent
期刊论文
OAI收割
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 3
作者:
Yang, Dapeng
;
Jia, Min
;
Song, Xiaoyan
;
Zhang, Qiaoli
  |  
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/06/20
Electronic Spectra
Hydrogen Bond
Ir Spectra
Potential Energy Curves
Insight into the excited-state intramolecular double-proton transfer of the 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol: one-step or stepwise mechanism?
期刊论文
OAI收割
THEORETICAL CHEMISTRY ACCOUNTS, 2017, 卷号: 136, 期号: 5
作者:
Yang, Yunfan
;
Lu, Meiheng
;
Chu, Tianshu
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2017/10/29
Excited-state intramolecular double-proton transfer
Time-dependent density functional theory
Stepwise mechanism
Hydrogen bond strengthening
Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation
期刊论文
OAI收割
physical chemistry chemical physics, 2010, 卷号: 12, 期号: 10, 页码: 2459-2470
作者:
Zeng, Zhen-Hua
;
Da Silva, Juarez L. F.
;
Li, Wei-Xue
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/11/12
Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation
期刊论文
OAI收割
physical chemistry chemical physics, 2010, 卷号: 12, 期号: 10, 页码: 2459-2470
作者:
Zeng, Zhen-Hua
;
Da Silva, Juarez L. F.
;
Li, Wei-Xue
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2015/11/12
Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface
期刊论文
OAI收割
physical review b, 2009, 卷号: 79, 期号: 20
作者:
Zeng, Zhen-Hua
;
Da Silva, Juarez L. F.
;
Deng, Hui-Qiu
;
Li, Wei-Xue
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2015/11/12
adsorption
charge exchange
core levels
density functional theory
nitrogen compounds
platinum
pseudopotential methods
vibrational modes
work function
Theoretical study of hydrogen bonding interaction of 1 : 1 dimer of HNO with HArF
期刊论文
OAI收割
chinese journal of chemical physics, 2007, 卷号: 20, 期号: 1, 页码: 37-42
作者:
Liu, Ying
;
Liu, Wen-qing
;
Li, Hai-yang
;
Yang, Yong
;
Cheng, Shuang
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2015/11/11
blue-shifted hydrogen bond
atoms in molecules topological analysis
natural bond orbital analysis
electron density redistribution