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Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole 期刊论文
STRUCTURAL CHEMISTRY, 2018, 卷号: 29, 期号: 6, 页码: 1767-1773
Authors:  Zhang, Qiaoli;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhao, Jinfeng
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Intramolecular hydrogen bond  Frontier molecular orbital  Charge density difference  Excited state proton transfer  Transition state  
Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2018, 卷号: 65, 期号: 11, 页码: 1326-1332
Authors:  Wang, Yusheng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
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charge redistribution  ESIPT  hydrogen bond  transition state  
The effect of benzo-annelation on intermolecular hydrogen bond and proton transfer of 2-methyl-3-hydroxy-4(1H)-quinolone in methanol: A TD-DFT study 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 5
Authors:  Zhao, Yanliang;  Wang, Meishan;  Zhou, Panwang;  Yang, Chuanlu;  Ma, Xiaoguang;  Tang, Zhe;  Bao, Dongshuai
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Electronic Spectra  Excited-state Proton Transfer  Hydrogen Bond  Transition State  
A review of dynamical resonances in A plus BC chemical reactions 期刊论文
REPORTS ON PROGRESS IN PHYSICS, 2017, 卷号: 80, 期号: 2
Authors:  Ren, Zefeng;  Sun, Zhigang;  Zhang, Donghui;  Yang, Xueming
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Transition State  Reactive Resonance  Feshbach Resonance  Shape Resonance  Potential Energy Surface  Crossed Beam Scattering  Quantum Wave-packet Method  
A review of dynamical resonances in A??+??BC chemical reactions 期刊论文
Reports on Progress in Physics, 2016, 卷号: 80, 期号: 2
Authors:  Ren,Zefeng;  Sun,Zhigang;  Zhang,Donghui;  Yang,Xueming
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transition state  reactive resonance  Feshbach resonance  shape resonance  potential energy surface  crossed beam scattering  quantum wave-packet method  
Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 卷号: 1064, 页码: 45-50
Authors:  Li, Chaozheng;  Fu, Zhiqiang;  Zhang, Xiaoqian;  Liu, Yufang;  Wang, Yong
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Density Functional Theoretical Calculation  Solvation Effects  Iron  Transition State  Exothermic Process  
Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces 期刊论文
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2013, 卷号: 227, 期号: 9-11, 页码: 1247-1265
Authors:  Yang, Xueming;  Zhang, Dong Hui;  Yang XM(杨学明);  Zhang DH(张东辉)
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Potential Energy Surface  Reaction Dynamics  Elementary Chemical Reaction  Transition State  
Deep UV resonance Raman spectroscopic study of CnF2n+2 molecules: the excitation of C-C sigma bond 期刊论文
JOURNAL OF RAMAN SPECTROSCOPY, 2013, 卷号: 44, 期号: 2, 页码: 266-269
Authors:  Jin, Shaoqing;  Guo, Meiling;  Fan, Fengtao;  Yang, Jingxiu;  Zhang, Ying;  Huang, Baokun;  Feng, Zhaochi;  Li, Can
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C-c s Bond  S-s** Transition  Deep Uv Resonance Raman  Excited State  cnf2n+2 Molecules  
Efficient quantum calculation of the vibrational states of acetylene 期刊论文
CHEMICAL PHYSICS, 2012, 卷号: 400, 页码: 1-7
Authors:  Zhang, Zhijun;  Li, Bin;  Shen, Zhitao;  Ren, Yinghui;  Bian, Wensheng
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Quantum Dynamics  Acetylene Vibrational State  Normal-to-local Mode Transition  Ideal Scaling  
Theoretical Study of C-alpha-H Hydroxylation of 4-Chloro-N-cyclopropyl-N-isopropylaniline Catalyzed by Cytochrome P450 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2011, 卷号: 32, 期号: 7, 页码: 1208-1213
Authors:  Li Dongmei;  Liu Jianyong
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Density Functional Theory  Transition State  Hydrogen Atom Transfer  Energy Barrier  Reaction Rate  Reaction Mechanism