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Author

Houcine Ghalla

Bio: Houcine Ghalla is an academic researcher from University of Monastir. The author has contributed to research in topics: Density functional theory & Hydrogen bond. The author has an hindex of 19, co-authored 61 publications receiving 701 citations.


Papers
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Journal ArticleDOI
TL;DR: In this paper, a combination of new statistical physics models and density functional theory was used for the analysis and understanding of the adsorption of heavy metals on a flamboyant biomass-based adsorbent.

82 citations

Journal ArticleDOI
TL;DR: Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems.

64 citations

Journal ArticleDOI
TL;DR: In this paper, a structural and electronic properties of 4-methoxybenzaldehyde (4MBA) have been presented using density functional theory (DFT) along with B3lyP hybrid functional is employed.

57 citations

Journal ArticleDOI
TL;DR: The later calculations prove that the studied acids have an inhibitor effect against cancer and microbial diseases and the theoretical parameters have a very good consistency with the experimental ones.

57 citations

Journal ArticleDOI
TL;DR: In this article, a monolayer adaption model was proposed to simulate the dye adsorption assuming an interaction adsorbent+adsorbate via two different functional groups on biomass surface.

56 citations


Cited by
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01 Feb 1995
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

1,652 citations

Journal ArticleDOI
TL;DR: In this article, molecular dynamics simulations on three commonly used type III DES, viz, reline, ethaline, and glyceline, which are mixtures of urea, ethylene glycol and glycerol with choline chloride at eutectic composition were performed.

182 citations

Book ChapterDOI
TL;DR: In this paper, the application of infrared spectroscopy for identification and characterization of surface hydroxyl groups is reviewed, and the properties of OD and OH groups are compared, while the potential of other techniques is also briefly described.
Abstract: Surface hydroxyl groups are active centers in many catalytic reactions and can play an important role during catalyst preparation. In this chapter, the application of infrared spectroscopy for identification and characterization of surface OH groups is reviewed. The potential of other techniques is also briefly described. The vibrational signature of various types of hydroxyls is discussed; however, the amount of information that can be gathered from the hydroxyl spectra itself is limited. In contrast, application of probe molecules allows a profound characterization of hydroxyl species. Two scenarios are considered: the formation of H-bonds between hydroxyl groups and probe molecules, and chemical reactions between hydroxyl groups and molecules or ions (such as protonation of basic probe molecules, exchange reactions, redox processes). Means to explore the accessibility and location of hydroxyl groups are introduced. The properties of OD and OH groups are compared, and the application of H/D exchange as a diagnostic reaction is discussed. Finally, the hydroxyl population on materials of practical interest is analyzed.

152 citations

Journal ArticleDOI
TL;DR: In this paper, a nanocomposite able to function as a hydrogenation catalyst under strongly acidic conditions without the presence of noble metals is synthesized and thoroughly studied, which possesses a unique structure composed of carbon nitride (CN) with underlying nickel, in which the nickel endows the CN with new active sites for hydrogen adsorption and activation while it itself is physically isolated from the reactive environment.
Abstract: A nanocomposite able to function as a hydrogenation catalyst under strongly acidic conditions without the presence of noble metals is synthesized and thoroughly studied. This specially designed catalyst possesses a unique structure composed of carbon nitride (CN) with underlying nickel, in which the nickel endows the CN with new active sites for hydrogen adsorption and activation while it itself is physically isolated from the reactive environment and protected from poisoning or loss. The CN is inert for hydrogenation without the help of nickel. The catalyst shows good performance for hydrogenation of nitro compounds under strong acidic conditions, including the one-step hydrogenation of nitrobenzene in 1.5 M H2SO4 to produce p-amoniophenol, for which the acid in the reaction system has restricted the catalyst only to noble metals in previous studies. Further characterization has demonstrated that the nickel in the catalyst is in an electron-deficient state because some of its electron has been donated to...

132 citations

Journal ArticleDOI
TL;DR: In this article, the synergistic inhibition effects between green corrosion inhibitors (GCI) extracted from Nettle leaves and zinc cations in corrosion control of carbon steel specimens in 3.5-wt% NaCl solution were studied by electrochemical techniques, surface analyses, molecular dynamics simulations and electronic-structure approaches.

111 citations