H
Houcine Ghalla
Researcher at University of Monastir
Publications - 74
Citations - 1174
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.
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Understanding the adsorption of Pb2+, Hg2+ and Zn2+ from aqueous solution on a lignocellulosic biomass char using advanced statistical physics models and density functional theory simulations
Lotfi Sellaoui,Didilia Ileana Mendoza-Castillo,Hilda Elizabeth Reynel-Avila,B.A. Ávila-Camacho,L.L. Díaz-Muñoz,Houcine Ghalla,Adrian Bonilla-Petriciolet,Abdelmottaleb Ben Lamine +7 more
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.
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Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory
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.
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Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde
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.
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Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities.
Abir Sagaama,Olfa Noureddine,Silvia Antonia Brandán,Anna Jarczyk Jędryka,Henryk T. Flakus,Houcine Ghalla,Noureddine Issaoui +6 more
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.
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Insights of the adsorption mechanism of methylene blue on brazilian berries seeds: Experiments, phenomenological modelling and DFT calculations
Lotfi Sellaoui,Dison S. P. Franco,Houcine Ghalla,Jordana Georgin,Matias Schadeck Netto,Guilherme Luiz Dotto,Adrian Bonilla-Petriciolet,Hafedh Belmabrouk,Abdullah Bajahzar +8 more
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.