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科研机构
大连化学物理研究所 [3]
北京大学 [2]
兰州化学物理研究所 [2]
厦门大学 [1]
化学研究所 [1]
青海盐湖研究所 [1]
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期刊论文 [12]
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2018 [1]
2017 [1]
2016 [2]
2015 [1]
2012 [2]
2008 [3]
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物理化学与绿色催化 [2]
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Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 5, 页码: 1400-1405
作者:
Lu, Meiheng
;
Zhou, Panwang
;
Ma, Yinhua
;
Tang, Zhe
;
Yang, Yanqiang
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2019/06/20
Mechanochemical mechanism of rapid dechlorination of hexachlorobenzene
期刊论文
JOURNAL OF HAZARDOUS MATERIALS, 2017, 卷号: 333, 期号: 0, 页码: 116-127
作者:
Kang, Shaoguo
;
Deng, Shanshan
;
Feng, Nannan
;
Zhu, Jianxin
;
Yu, Bo
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  |  
浏览/下载:28/0
  |  
提交时间:2018/07/25
Mechanochemical Treatment
Free Radical Reaction
Dechlorination Mechanism
Density Functional Theory (Dft)
Hexachlorobenzene (Hcb)
A novel method for evaluating effects of promoters on hydrate formation
期刊论文
energy, 2016, 卷号: 102, 页码: 567-575
作者:
Cai, Jing
;
Xu, Chun-Gang
;
Lin, Fu-Hua
;
Yu, Hai-Zhu
;
Li, Xiao-Sen
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2016/12/05
Hydrates
Water-insoluble cyclic compound
Solute cavity theory
Frontier molecule orbital
Raman spectroscopy
Fabrication of Low Adsorption Energy Ni-Mo Cluster Cocatalyst in Metal-Organic Frameworks for Visible Photocatalytic Hydrogen Evolution
期刊论文
ACS Applied Materials and Interfaces, 2016, 卷号: 8, 期号: 17, 页码: 10808-10819
作者:
Zhen WL(甄文龙)
;
Gao, Haibo
;
Tian B(田彬)
;
Ma JT(马建泰)
;
Lu GX(吕功煊)
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  |  
浏览/下载:34/0
  |  
提交时间:2016/08/19
NiMo@MIL-101
density functional theory
low adsorption energy
visible photocatalytic hydrogen generation
apparent quantum efficiency
Dinuclear versus mononuclear pathways in zinc mediated nucleophilic addition: a combined experimental and DFT study
期刊论文
Dalton Transactions, 2015, 卷号: 44, 期号: 24, 页码: 11165-11171
作者:
Qi, Xiaotian
;
Li, Yingzi
;
Zhang, Guanghui
;
Li, Yang
;
Lei AW(雷爱文)
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  |  
浏览/下载:14/0
  |  
提交时间:2015/10/28
A Frontier Molecular Orbital Theory Approach to Understanding the Mayr Equation and to Quantifying Nucleophilicity and Electrophilicity by Using HOMO and LUMO Energies
期刊论文
ASIAN JOURNAL OF ORGANIC CHEMISTRY, 2012, 卷号: 1, 期号: 4, 页码: 336-345
作者:
Zhuo, Lian-Gang
;
Liao, Wei
;
Yu, Zhi-Xiang
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  |  
浏览/下载:20/0
  |  
提交时间:2019/06/20
Density Functional Calculations
Electrophilicity
Fmo Theory
Mayr Equation
Nucleophilicity
A Frontier Molecular Orbital Theory Approach to Understanding the Mayr Equation and to Quantifying Nucleophilicity and Electrophilicity by Using HOMO and LUMO Energies
期刊论文
asian journal of organic chemistry, 2012
Zhuo, Lian-Gang
;
Liao, Wei
;
Yu, Zhi-Xiang
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  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
density functional calculations
electrophilicity
FMO theory
Mayr equation
nucleophilicity
ORGANIC-REACTIONS
EXPERIMENTAL-MODELS
REACTION COORDINATE
DIMETHYL-SULFOXIDE
CONJUGATED SYSTEMS
ELECTRONIC THEORY
TRANSITION-STATE
REACTIVITIES
PARAMETERS
DENSITY
Mechanism, regioselectivity, and the kinetics of phosphine-catalyzed [3+2] cycloaddition reactions of allenoates and electron-deficient alkenes
期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2008, 卷号: 14, 期号: 14, 页码: 4361-4373
作者:
Liang, Yong
;
Liu, Song
;
Xia, Yuanzhi
;
Li, Yahong
;
Yu, Zhi-Xiang
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2018/06/20
Allenes
Density Functional Calculations
Kinetics
Phosphine Organocatalysis
Reaction Mechanisms
Mechanism, regioselectivity, and the kinetics of phosphine-catalyzed [3+2] cycloaddition reactions of allenoates and electron-deficient alkenes
期刊论文
chemistry a european journal, 2008
Liang, Yong
;
Liu, Song
;
Xia, Yuanzhi
;
Li, Yahong
;
Yu, Zhi-Xiang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
allenes
density functional calculations
kinetics
phosphine organocatalysis
reaction mechanisms
HIGHLY DIASTEREOSELECTIVE SYNTHESIS
BAYLIS-HILLMAN REACTION
DIELS-ALDER REACTIONS
ORGANIC-REACTIONS
AZOMETHINE YLIDES
NITROGEN-HETEROCYCLES
4+2 ANNULATION
DIMETHYL ACETYLENEDICARBOXYLATE
FUNCTIONALIZED CYCLOPENTENES
NUCLEOPHILIC CATALYSTS
Density Functional Study of the Structural and Electronic Properties of TiP10+/0/- Clusters
期刊论文
2008
Kai, Tan
;
谭凯
;
Xin, Lu
;
吕鑫
;
Meng-Hai, Lin
;
林梦海
;
Qian-Er, Zhang
;
张乾二
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2011/04/26
Density functional theory (DFT)
Sandwich structure
TiP10 cluster
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