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Microstructures and Interaction Analyses of Phosphonium-Based Ionic Liquids: A Simulation Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 卷号: 116, 期号: 16, 页码: 4934-4942
Authors:  Liu, Xiaomin;  Zhao, Yuling;  Zhang, Xiaochun;  Zhou, Guohui;  Zhang, Suojiang;  Zhang, SJ
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Molecular-force Field  Temperature Molten-salts  Dynamics Simulation  Transport-properties  Conformational Energies  Resp Methodology  Imidazolium  Chloride  Cations  Anions  
Comparison of the Oxygen Reduction Reaction between NaOH and KOH Solutions on a Pt Electrode: The Electrolyte-Dependent Effect 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 卷号: 114, 期号: 19, 页码: 6542-6548
Authors:  Jin, Wei;  Du, Hao;  Zheng, Shili;  Xu, Hongbin;  Zhang, Yi
Adobe PDF(315Kb)  |  Favorite  |  View/Download:147/0  |  Submit date:2013/11/28
Diffusion Coefficient  Reversible Potentials  Alkaline Electrolyte  Activation-energies  Surface-properties  Superoxide Anion  Molecular-oxygen  Water Activation  Solubility  Platinum  
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.
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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  
Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 卷号: 5, 期号: 10, 页码: 2787-2797
Authors:  Huang, Wen Lai;  Zhu, Qingshan;  Huang, WL
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Brillouin-zone Integrations  Density-functional Theory  Electronic-structure  Magnetic-properties  Ab-initio  Oxides  Simulations  Energies  Defects  Srfeo3  
Molecular simulation of guanidinium-based ionic liquids 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 卷号: 111, 期号: 20, 页码: 5658-5668
Authors:  Liu, Xiaomin;  Zhou, Guohui;  Zhang, Suojiang;  Wu, Guangwen;  Yu, Guangren
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Force-field  Conformational Energies  Resp Methodology  Dynamics  Proteins  Model  Solvent  Salts  Water  Acids  
New force field for molecular simulation of guanidinium-based ionic liquids 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 卷号: 110, 期号: 24, 页码: 12062-12071
Authors:  Liu, Xiaomin;  Zhang, Suojiang;  Zhou, Guohui;  Wu, Guangwen;  Yuan, Xiaoliang;  Yao, Xiaoqian
Adobe PDF(316Kb)  |  Favorite  |  View/Download:93/0  |  Submit date:2013/10/24
Conformational Energies  Resp Methodology  Dynamics  Proteins  Hexafluorophosphate  Mixtures  Solvents  Salts  Acids  Co2  
Some thermodynamic properties of calcium chromate 期刊论文
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2004, 卷号: 49, 期号: 5, 页码: 1300-1302
Authors:  Wang, TG;  Li, ZH
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Gibbs Energies  Chromite  
Analysis of the ionic conduction in Y2O3-stabilized ZrO2 at low temperatures by impedance spectroscopy 会议论文
HIGH-PERFORMANCE CERAMICS 2001, PROCEEDINGS 丛书: KEY ENGINEERING MATERIALS, KUNMING, PEOPLES R CHINA, NOV 11-15, 2001
Authors:  Li, Y.;  Gong, J. H.;  Chen, Y. F.;  Xie, Y. S.
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Ionic Conductivity  Zirconia  Complex Impedance  Yttria-stabilized Zirconia  Ac Conductivity  Single-crystals  Energies  Model  
Adsorption mechanism of some bivalent heavy metal cations in solutions using montmorillonite 期刊论文
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 1996, 卷号: 6, 期号: 1, 页码: 32-34
Authors:  Xia, HP;  Ke, JJ
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Montmorillonite  Indo Method  Frontier Orbital Energies  Isothermal Adsorption  Powder X-ray Diffraction  Heavy Metal Cations