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The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis 期刊论文
CHEMPHYSCHEM, 2016, 卷号: 17, 期号: 19, 页码: 3139-3145
Authors:  Zhou, Panwang;  Ning, Cai;  Alsaedi, Ahmed;  Han, Keli
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Density Functional Theory  Fluorescein  Fluorescence Quenching Mechanism  Optical Properties  Rhodamine  
An Expedient Method for Regioselective Methylation of Catechol Coumarins 期刊论文
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, 2016, 卷号: 32, 期号: 5, 页码: 786-791
Authors:  Lu Junxia;  Wang Ping;  Hou Jie;  Zou Liwei;  Cui Pan;  Yang Ling;  Ge Guangbo;  Gong Xiaojie
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Catechol Coumarin  Regioselective Methylation  Density Functional Theory  
Influences of the confinement effect and acid strength of zeolite on the mechanisms of Methanol-to-Olefins conversion over H-ZSM-5: A theoretical study of alkenes-based cycle 期刊论文
MICROPOROUS AND MESOPOROUS MATERIALS, 2016, 卷号: 231, 页码: 216-229
Authors:  Zhang, Wenna;  Chu, Yueying;  Wei, Yingxu;  Yi, Xianfeng;  Xu, Shutao;  Huang, Jindou;  Zhang, Mozhi;  Zheng, Anmin;  Deng, Feng;  Liu, Zhongmin
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Methanol-to-olefins Conversion  Zeolite Catalysts  Reaction Mechanism  Confinement Effect  Acid Strength  Density Functional Theory  
Excited-state proton transfer of 4-hydroxyl-1, 8-naphthalimide derivatives: A combined experimental and theoretical investigation 期刊论文
JOURNAL OF LUMINESCENCE, 2016, 卷号: 177, 页码: 197-203
Authors:  Qu, Zongjin;  Li, Peng;  Zhang, Xuexiang;  Wang, Endong;  Wang, Yanni;  Zhou, Panwang
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Naphthalimide  Excited-state Proton Transfer  Photoacid  Contact Ion Pair  Time-dependent Density Functional Theory  
Assessment of Contemporary Theoretical Methods for Bond Dissociation Enthalpies 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 29, 期号: 4, 页码: 453-461
Authors:  Li, Lu;  Fan, Hong-jun;  Hu, Hao-quan
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Bond Dissociation Enthalpies  Density Functional Theory  Double-hybrid Density Functional Theory  High-level Composite Methods  
beta-O-4 Bond Cleavage Mechanism for Lignin Model Compounds over Pd Catalysts Identified by Combination of First-Principles Calculations and Experiments 期刊论文
ACS CATALYSIS, 2016, 卷号: 6, 期号: 8, 页码: 5589-5598
Authors:  Lu, Jianmin;  Wang, Min;  Zhang, Xiaochen;  Heyden, Andreas;  Wang, Feng
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Biomass  Lignin  Lignin Model  Beta-o-4 Linkage  Density Functional Theory  Palladium  Pd(111)  
Phosphine/phenylacetylide-ligated Au clusters for multicomponent coupling reactions 期刊论文
JOURNAL OF CATALYSIS, 2016, 卷号: 340, 页码: 287-294
Authors:  Chen, Yongdong;  Liu, Chao;  Abroshan, Hadi;  Li, Zhimin;  Wang, Jin;  Li, Gao;  Haruta, Masatake
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Au Clusters  Alias  Multicomponent Coupling Reactions  a(3)-coupling  Density Functional Theory  
Excited-state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2016, 卷号: 29, 期号: 6, 页码: 305-311
Authors:  Xu, Jinmei;  Chen, Junsheng;  Dong, Shunle;  Fu, Aiping;  Li, Hongliang;  Chu, Tianshu
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Coumarin C153  Ethanol Solvent  Excited State  Hydrogen Bond  Time-dependent Density Functional Theory  
Theoretical study of the effect of ligand topology on Fe(IV)O and Ru(IV)O complex reactivities 期刊论文
INORGANICA CHIMICA ACTA, 2016, 卷号: 443, 页码: 235-242
Authors:  Tang, Zhe;  Wang, Yi;  Cui, Xiaolei;  Yang, Ying;  Tian, Jing;  Fei, Xu;  Lv, Shuangjiang
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Non-heme  Density Functional Theory Calculation  Hydrogen Abstraction  Ligand Topology Effect  
PdZn Intermetallic Nanostructure with Pd-Zn-Pd Ensembles for Highly Active and Chemoselective Semi-Hydrogenation of Acetylene 期刊论文
ACS CATALYSIS, 2016, 卷号: 6, 期号: 2, 页码: 1054-1061
Authors:  Zhou, Huiran;  Yang, Xiaofeng;  Li, Lin;  Liu, Xiaoyan;  Huang, Yanqiang;  Pan, Xiaoli;  Wang, Aiqin;  Li, Jun;  Zhang, Tao
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Pd-zn-pd Ensembles  Pdzn  Chemoselectivity  Acetylene Semihydrogenation  Microcalorimetry  Density Functional Theory