Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Hassna Abou El Makarim"'
Publikováno v:
Mediterranean Journal of Chemistry, Vol 8, Iss 6, Pp 476-485 (2019)
The non-halogenated pyruvic esters are essential compounds, considering that they exhibit particular properties, due to the proximity of two functional groups: carbonyl and ester. These molecules can be obtained from the approach of the Lewis acid Mg
Publikováno v:
The Journal of Physical Chemistry C. 121:20259-20265
Density functional theory with Grimme’s empirical correction, DFT-D3, has been used to examine the adsorption of a carbon dioxide molecule by different sets of zeolitic imidazolate framework materials (ZIF-1 to -4, -6 to -10, and -zni). We have cal
Publikováno v:
Journal of Alloys and Compounds. 688:368-375
In this paper, we present a comparative study of structural, electronic, optical and electrical properties of ZnO doped with aluminum, gallium and indium. The calculated structural parameters were obtained using the Generalized Gradient Approximation
Publikováno v:
Applied Surface Science. 383:233-239
We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme’s empirical dispersion correction technique. Our results show that
Publikováno v:
Physics Letters A. 380:2881-2887
The physical properties of the codoped ZnO system Zn 1 − x − y Mg x Al y O were studied using a Gaussian and plane waves basis set method implemented in CP2K code, combined to the modified Becke–Johnson potential approximation implemented in th
Publikováno v:
Computational and Theoretical Chemistry. 1049:102-108
This paper reports a theoretical study of the electronic states of PO radical. Highly correlated ab initio methods were used for mapping the potential energy curves. Internally contracted multi-reference configuration interaction method with the augm
Autor:
Stefan Ulrich, Hans-Heinrich Limbach, Bruno Donnadieu, Venancio Rodriguez, Hassna Abou el Makarim, Sylviane Sabo-Etienne, Jean-Claude Barthelat, Claude Moïse, Bruno Chaudret
Publikováno v:
New Journal of Chemistry. 25:55-62
Protonation of Cp2TaH(CO) (Cp = C5H5, 1a; C5H4But, 1b) by HBF4·Et2O at −78 °C in CH2Cl2 affords [Cp2TaH2(CO)]BF4 (2, 3) as mixtures of 2 isomers. The minor ones (2a, 2b) contain the known trans-dihydride [Cp2TaH2(CO)]+ cations whereas the major o
Autor:
Jean-Pierre Daudey, Jean-Louis Heully, Hassna Abou el Makarim, Fabienne Alary, Romuald Poteau, Jean-Claude Barthelat
Publikováno v:
The Journal of Physical Chemistry A. 105:206-214
The effective group potential (EGP) methodology developed in the first article is supported by the idea that some chemical properties of a molecule depend only on a few nuclei and electrons. This technique, which allows one to reduce the number of el
Autor:
Hassna Abou el Makarim, Jean-Claude Barthelat, Bruno Chaudret, Stefan Ulrich, Jean-Pierre Daudey, Sylviane Sabo-Etienne, Hans-Heinrich Limbach, Claude Moïse
Publikováno v:
Journal of the American Chemical Society. 117:11602-11603
Autor:
Sylviane Sabo-Etienne, Claude Moïse, Jean-Pierre Daudey, Hassna Abou el Makarim, Bruno Chaudret, J.C. Leblanc, Jean-Claude Barthelat
Publikováno v:
Journal of the American Chemical Society. 116:9335-9336