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| 1 | First-principles study of the structural, elastic, electronic, optical and thermodynamic properties of the cubic perovskite CsCdCl 3 under high pressure显示文摘 | B. Ghebouli M.A. Ghebouli M. Fatmi A. Bouhemadou | 2010 | Solid State Communications2010，，39： | 1 |
| 2 | Structural, elastic and electronic properties for M_2 XC (M=Ti and Cr, X=Ga and Al) phases from ab initio calculations显示文摘The first-principles study of the structural, elastic and electronic properties of the M 2 XC phases depending on the type of M transition metal (M are Ti and Cr) and on X (X are Ga and Al) was reported. The calculations are performed using the pseudo-potential plane-wave approach in both the local density and generalized gradient approximations. The elastic constants are calculated using the static finite strain technique. Features such as structural and elastic parameters, Debye temperature, sound velocities and their pressure dependence have been investigated. In agreement with experimental and previous theoretical findings, it is found that the compressibility along a and c axis depends on the valence electron concentration (VEC). Correlations revealing the governing role of the X and M elements on the machinability indices of the material have been examined. The electronic properties have been discussed in terms of chemical bonding showing that bonding is due to Md-Cp and Md-Xp hybridizations. M-C bonds are stiffer than M-X ones and Al-Ti (Cr-C) bonds are stiffer than those corresponding to Ti-C (Al-Cr). It is shown that the stiffness of the M-X and M-C bonds increases with increasing the number of VEC. | B. Ghebouli M.A. Ghebouli M. Fatmi N. Bouarissa M. Benkerri I.A. Ibrahim | 2011 | Acta Metallurgica Sinica(English Letters)2011，24，4： | 0 |
| 3 | Kinetics of Reduction of Thionine with Ribose and the Structural Properties of the Dye at Different pH Using DFT Method显示文摘在 thionine (Th ) 和核糖之间的反应 spectrophotometrically 被观察,在 Th 的吸收度的变化在染料, reductant 和 pH 的可变集中被记录。一假反应的第一顺序率被发现建立染料的减小动力学,在 0.34 ~ 12.8 的一个 pH 范围学习了。在不同 pH 的 Th 的吸收光谱,与显示出的核糖一个 pH (12.8 ) 依赖者内向。减小最可能在高 pH 与糖中间的 enediol 发生了。Th 的占优势的种类的完整的几何学优化也就是,在低、高的 pH, mono-deprotonated, di-deprotonated Th,和 LTh (leuco thionine ) 分别地在理论的 B3LYP 水平被执行。从精力最小化获得的数据在对另外的试验性、理论的观察的优秀同意。为两减小反应(mono-deprotonated Th+H+leucothionine 和 di-deprotonated Th+2H+leucothionine ) 的形成的计算热含量在高 pH 为染料的最大的减小提供了证据。 | Ahmed, Khalid Azmat, Rafia Uddin, Fahim Fatmi, M. Qaiser | 2011 | Chinese Journal of Chemistry2011，29，4： | 0 |
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