Salima Boughdiri
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View article: In silico design of a new Zn–triazole based metal–organic framework for CO2 and H2O adsorption
In silico design of a new Zn–triazole based metal–organic framework for CO2 and H2O adsorption Open
In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal–Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc…
View article: Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes
Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes Open
View article: Pyrazolo[1,5-a][1,3,5]triazin-2-thioxo-4-ones derivatives as thymidine phosphorylase inhibitors: Structure, drug-like calculations and quantitative structure-activity relationships (QSAR) modeling
Pyrazolo[1,5-a][1,3,5]triazin-2-thioxo-4-ones derivatives as thymidine phosphorylase inhibitors: Structure, drug-like calculations and quantitative structure-activity relationships (QSAR) modeling Open
View article: Theoretical study of the mechanism and regioselectivity in the formation of pyrazolo[1,5-a]-[1,3,5]-triazines and pyrazolo[1,5-a]-[1,3,5]triazinones: A DFT study
Theoretical study of the mechanism and regioselectivity in the formation of pyrazolo[1,5-a]-[1,3,5]-triazines and pyrazolo[1,5-a]-[1,3,5]triazinones: A DFT study Open
View article: Issue Information
Issue Information Open
Crotonaldehyde, guanineThe featured article by Amir Karton and Asja Kroeger on page 630 provides a detailed mechanistic investigation of the reaction of crotonaldehyde, a common vehicle exhaust pollutant, with the DNA base guanine to form …
View article: CCDC 1830643: Experimental Crystal Structure Determination
CCDC 1830643: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1564128: Experimental Crystal Structure Determination
CCDC 1564128: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1564126: Experimental Crystal Structure Determination
CCDC 1564126: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1564127: Experimental Crystal Structure Determination
CCDC 1564127: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Ill-advised self-interaction contribution in modelling anionic attack along a reaction path
Ill-advised self-interaction contribution in modelling anionic attack along a reaction path Open
It is shown that modelling a catalytic reaction involving an atomic anion, such as iodide, may lead to unrealistic reaction paths because of the underestimation of the anion energy. The self-interaction error, at the origin of this feature…
View article: Stabilizing of the Transitory Species (TiO2)2 by Encapsulation Into Carbon Nanotubes
Stabilizing of the Transitory Species (TiO2)2 by Encapsulation Into Carbon Nanotubes Open
The aim of this paper is studying the encapsulation effect of carbon nanotubes (CNTs ) on the stabilizing process of titanium dioxide molecule dimers (TiO2)2. First, a theoretical study was performed concerning the guest species that are v…