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Theoretical Insights into the Effect of Cations, Anions, and Water on Fixation of CO(2)Catalyzed by Different Ionic Liquids 期刊论文
CHEMSUSCHEM, 2020, 页码: 11
Authors:  Xia, Yangfeng;  Zhang, Yanqiang;  Su, Qian;  Dong, Kun
Favorite  |  View/Download:37/0  |  Submit date:2020/10/30
CO2-epoxide cycloaddition  Density functional calculations  ELF (Electron Localization Function)  Ionic liquids  
Stable Discrete Pt-1(0) in Crown Ether with Ultra-High Hydrosilylation Activity 期刊论文
CHEMCATCHEM, 2019, 页码: 7
Authors:  Liu, Kairui;  Shen, Xing;  Bai, Shi;  Zhang, Z. Conrad
Favorite  |  View/Download:42/0  |  Submit date:2020/03/24
Crown Ether  Density Functional Calculations  Hydrosilylation  Metal Atom Catalyst  Platinum  
Potential-Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation-Induced Emission and Switch Behavior 期刊论文
CHEMPHOTOCHEM, 2019, 卷号: 3, 期号: 9, 页码: 814-824
Authors:  Ding, Wei-Lu;  Peng, Xing-Liang;  Cui, Gang-Long;  Li, Ze-Sheng;  Blancafort, Lluis;  Li, Quan-Song
Favorite  |  View/Download:44/0  |  Submit date:2019/11/12
aggregation-induced emission  conical intersections  density functional calculations  dynamics simulations  photoswitches  
Catalytic Degradation of Benzene over Nanocatalysts containing Cerium and Manganese 期刊论文
CHEMISTRYOPEN, 2016, 卷号: 5, 期号: 5, 页码: 495-504
Authors:  Wang, Zhen;  Deng, Yuzhou;  Shen, Genli;  Akram, Sadia;  Han, Ning;  Chen, Yunfa;  Wang, Qi
Adobe PDF(2122Kb)  |  Favorite  |  View/Download:30/0  |  Submit date:2016/12/13
Benzene Oxidation  Ce-mn Composite Oxide  Density Functional Calculations  Oxygen Vacancies  Pdo  
Chloroform Hydrodechlorination over Palladium-Gold Catalysts: A First-Principles DFT Study 期刊论文
CHEMCATCHEM, 2016, 卷号: 8, 期号: 9, 页码: 1739-1746
Authors:  Xu, Lang;  Yao, Xiaoqian;  Khan, Ahmad;  Mavrikakis, Manos
Adobe PDF(1428Kb)  |  Favorite  |  View/Download:16/0  |  Submit date:2016/09/05
Alloys  Carbon  Chlorine  Density Functional Calculations  Hydrogenation  
Solvent Effect in the Reaction between Bis 1,2-di(trifluoromethyl)ethylene-1,2-dithiolato Nickel and Butadiene 期刊论文
Acta Physico-Chimica Sinica, 2010, 期号: 12, 页码: 3345-3350
Authors:  Sun, L. L.;  Zhao, Y. H.;  Han, Q. Z.;  Wen, H.
Adobe PDF(1213Kb)  |  Favorite  |  View/Download:32/0  |  Submit date:2013/11/28
Density Functional Theory  Butadiene  Bis[1  Solvent Effect  2-di(Trifluoromethyl)Ethylene-1  Effective Core Potentials  2-dithiolato] Nickel  Set Model Chemistry  Ab-initio  Molecular  Calculations  Total Energies  Dithiolenes  Atoms  Cycloaddition  Polarization  Ethylene