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厦门大学 [33]
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期刊论文 [223]
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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
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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
Understanding the Unconventional Effects of Halogenation on the Luminescent Properties of Oligo(Phenylene Vinylene) Molecules
期刊论文
CHEMISTRY-AN ASIAN JOURNAL, 2013, 卷号: 8, 期号: 12
-
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浏览/下载:3/0
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提交时间:2014/12/05
density functional calculations
halogenation
luminescence
molecular packing
oligomers
Theoretical research of electronic structures and optical properties of -si2[si1-xybx]n4 (x = 1/4, 1/2 and 3/4) based on the first-principles calculations
期刊论文
Nanoscience and Nanotechnology Letters, 2013, 卷号: 5, 期号: 12, 页码: 1237-1244
作者:
Guo, Xin
;
La, Peiqing
;
Lu, Xuefeng
;
Wei, Yupeng
;
Nan, Xueli
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浏览/下载:0/0
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提交时间:2020/11/14
Calculations
Carrier concentration
Chemical bonds
Doping (additives)
Electron density measurement
Electron energy loss spectroscopy
Electronic structure
-Si3N4
Density difference
Electron energy loss spectrum
First-principles calculation
Optical dielectric constant
Reflectivity spectra
Theoretical research
Zero-frequency limit
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
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提交时间:2014/09/11
Colorimetric sensor
Sensing mechanism
Density functional calculations
Desilylation reaction
Intramolecular charge transfer (ICT)
Naphthalimide
高效金属双卟啉染料的计算设计及其敏化TiO_2半导体复合体系的理论研究
期刊论文
2013
朱纯
;
曹泽星
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  |  
浏览/下载:3/0
  |  
提交时间:2016/05/17
染料敏化太阳能电池
金属双卟啉染料
电子注入机理
密度泛函理论计算
dye-sensitized solar cells(DSCs)
unique metal di-porphyrin dyes
electron injection mechanism
density functional calculations
Insight into the mechanism of aminomutase reaction: A case study of phenylalanine aminomutase by computational approach
期刊论文
journal of molecular graphics & modelling, 2013, 卷号: 46, 页码: 65-73
作者:
Wang, Kang
;
Hou, Qianqian
;
Liu, Yongjun
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浏览/下载:13/0
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提交时间:2014/05/09
Aminomutase
Density functional calculations
Enzymatic reaction mechanisms
Phenylalanine aminomutase
Stereochemistry
Non-Covalent Interactions with Aromatic Rings: Current Understanding and Implications for Rational Drug Design
期刊论文
CURRENT PHARMACEUTICAL DESIGN, 2013, 卷号: 19, 期号: 36, 页码: 6522-6533
作者:
Li, Shanshan
;
Xu, Yuan
;
Shen, Qiancheng
;
Liu, Xian
;
Lu, Jing
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  |  
浏览/下载:20/0
  |  
提交时间:2019/01/08
pi-pi interactions
cation-pi interactions
anion-pi interactions
quantum mechanical calculations
crystallographic data mining
rational drug design
Acetylcholine esterase (AChE)
HMG-CoA reductase (HMGR)
serine protease factor Xa (fXa)
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
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2015/06/23
carbenium ions
density functional calculations
methanol
olefins
zeolites
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
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2014/09/11
carbenium ions
density functional calculations
methanol
olefins
zeolites
Thiepin-Fused Heteroacenes: Simple Synthesis, Unusual Structure, and Semiconductors with Less Anisotropic Behavior
期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2013, 卷号: 19, 期号: 43, 页码: 14573-14580
作者:
Cai, Zhengxu
;
Zhang, Hantang
;
Geng, Hua
;
Liu, Zitong
;
Yang, Sifen
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/04/09
Density Functional Calculations
Electronic Structure
Fused Ring Systems
Semiconductors
Sulfur
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