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科研机构
大连化学物理研究所 [16]
内容类型
期刊论文 [16]
发表日期
2014 [2]
2013 [7]
2012 [5]
2011 [2]
学科主题
物理化学 [16]
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学科主题:物理化学
专题:大连化学物理研究所
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Framework Stability and Bronsted Acidity of Isomorphously Substituted Interlayer-Expanded Zeolite COE-4: A Density Functional Theory Study
期刊论文
chemphyschem, 2014, 卷号: 15, 期号: 8, 页码: 1700-1707
作者:
Li, Haichao
;
Zhou, Danhong
;
Tian, Dongxu
;
Shi, Chuan
;
Mueller, Ulrich
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2015/11/16
Bronsted acidity
density functional calculations
interlayer pore expansion
isomorphously substituted COE-4
lamellar zeolites
Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks
期刊论文
science china-chemistry, 2014, 卷号: 57, 期号: 1, 页码: 147-155
作者:
Liu TianHui
;
Fu BiNa
;
Zhang Dong H
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2014/09/11
potential energy surface
DFT calculations
neural networks
wave packet
six-dimensional
Catalytic properties of extraframework iron-containing species in ZSM-5 for N2O decomposition
期刊论文
journal of catalysis, 2013, 卷号: 308, 页码: 386-397
作者:
Li, Guanna
;
Pidko, Evgeny A.
;
Filot, Ivo A. W.
;
van Santen, Rutger A.
;
Li, Can
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2014/09/11
Fe/ZSM-5
DFT calculations
Zeolite
Reaction mechanism
Binuclear complexes
N2O decomposition
Microkinetic modeling
Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives
期刊论文
theoretical chemistry accounts, 2013, 卷号: 133, 期号: 1, 页码: 1411
作者:
Chen, Jun-Sheng
;
Liu, Run-Ze
;
Yang, Yang
;
Chu, Tian-Shu
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  |  
浏览/下载:60/0
  |  
提交时间:2014/09/11
Colorimetric sensor
Sensing mechanism
Density functional calculations
Desilylation reaction
Intramolecular charge transfer (ICT)
Naphthalimide
Direct Observation of Cyclic Carbenium Ions and Their Role in the Catalytic Cycle of the Methanol-to-Olefin Reaction over Chabazite Zeolites
期刊论文
angewandte chemie-international edition, 2013, 卷号: 52, 期号: 44, 页码: 11564-11568
作者:
Xu, Shutao
;
Zheng, Anmin
;
Wei, Yingxu
;
Chen, Jingrun
;
Li, Jinzhe
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  |  
浏览/下载:18/0
  |  
提交时间:2014/09/11
carbenium ions
density functional calculations
methanol
olefins
zeolites
First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals
期刊论文
chemphyschem, 2013, 卷号: 14, 期号: 11, 页码: 2579-2588
作者:
Huang, Jin-Dou
;
Wen, Shu-Hao
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  |  
浏览/下载:60/0
  |  
提交时间:2014/09/11
anisotropy
charge transfer
first-principles calculations
heterocycles
oligomers
Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex
期刊论文
acs catalysis, 2013, 卷号: 3, 期号: 6, 页码: 1334-1341
作者:
Wang, Yong
;
Janardanan, Deepa
;
Usharani, Dandamudi
;
Han, Keli
;
Que, Lawrence, Jr.
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  |  
浏览/下载:17/0
  |  
提交时间:2014/09/11
nonheme iron
C-H activation
density functional calculations
oxometal
O-O homolysis
Reaction mechanism for methanol oxidation on Au(1 1 1): A density functional theory study
期刊论文
applied surface science, 2013, 卷号: 265, 页码: 443-451
作者:
Liu, Shuping
;
Jin, Peng
;
Zhang, Donghui
;
Hao, Ce
;
Yang, Xueming
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2013/10/11
Gold catalysis
Methanol
Oxidation
Esterification
Density functional calculations
A Theoretical Study on the Mechanism of Photocatalytic Oxygen Evolution on BiVO4 in Aqueous Solution
期刊论文
chemistry-a european journal, 2013, 卷号: 19, 期号: 4, 页码: 1320-1326
作者:
Yang, Jingxiu
;
Wang, Donge
;
Zhou, Xin
;
Li, Can
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2013/10/11
density functional calculations
oxygen evolution reaction
photocatalysis
reaction mechanisms
vanadates
Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory
期刊论文
international journal of quantum chemistry, 2012, 卷号: 112, 期号: 11, 页码: 2422-2428
作者:
Su, Yan
;
Kang, Li-Hua
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  |  
浏览/下载:54/0
  |  
提交时间:2013/10/11
absorption spectrum
emission properties
charge transfer
density functional calculations
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