Search Results - "Dhaouadi, Zoubeida"

Thermodynamic, reactivity and spectroscopic properties of curcumin: solvent effect by Bakhouche, Kahina, Dhaouadi, Zoubeida, Hammoutène, Dalila

“…The M06/6-31+G(d) method has been used to study the reactivity of the two forms of curcumin (enol and keto). The energies needed for the three thermodynamic…”
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Structures of protonated methanol clusters and temperature effects by Fifen, Jean Jules, Nsangou, Mama, Dhaouadi, Zoubeida, Motapon, Ousmanou, Jaidane, Nejm-Eddine

“…The accurate evaluation of pKa's, or solvation energies of the proton in methanol at a given temperature is subject to the determination of the most favored…”
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Structures and relative stabilities of ammonia clusters at different temperatures: DFT vs. ab initio by Malloum, Alhadji, Fifen, Jean Jules, Dhaouadi, Zoubeida, Engo, Serge Guy Nana, Jaidane, Nejm-Eddine

“…A hydrogen bond network in ammonia clusters plays a key role in understanding the properties of species embedded in ammonia. This network is dictated by the…”
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Comparative antioxidant potency and solvent polarity effects on HAT mechanisms of tocopherols by Bakhouche, Kahina, Dhaouadi, Zoubeida, Jaidane, Nejmeddine, Hammoutène, Dalila

“…[Display omitted] •Three mechanisms for hydrogen atom transfer are proposed.•The antioxidant descriptors: BDFE, IP, PDFE, PA and ETFE are calculated.•The most…”
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Visible Photodissociation Spectra of the 1- and 2‑Methylnaphthalene Cations: Laser Spectroscopy and Theoretical Simulations by Friha, Hela, Féraud, Géraldine, Troy, Tyler, Falvo, Cyril, Parneix, Pascal, Bréchignac, Philippe, Dhaouadi, Zoubeida, Schmidt, Timothy W, Pino, Thomas

“…The electronic absorption spectra of the two methyl derivatives of the naphthalene cation were measured using an argon tagging technique. In both cases, a band…”
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Revision of the Thermodynamics of the Proton in Gas Phase by Fifen, Jean Jules, Dhaouadi, Zoubeida, Nsangou, Mama

“…Proton transfer is ubiquitous in various physical/chemical processes, and the accurate determination of the thermodynamic parameters of the proton in the gas…”
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Quantum cluster equilibrium prediction of liquid ethanol by Malloum, Alhadji, Dhaouadi, Zoubeida, Conradie, Jeanet

“…Quantum cluster equilibrium theory (QCE) has been widely used to determine the properties of pure and binary mixture of liquids. The main limitation of the…”
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Structures, spectroscopy, binding and clustering energies of the hydrated copper dication clusters by Da-yang, Tabouli Eric, Fifen, Jean Jules, Dhaouadi, Zoubeida, Nsangou, Mama, Conradie, Jeanet

“…The hydration-free energy of the Cu2+ cation stands as a crucial parameter for comprehending its reactivity with various molecules. However, the existing…”
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Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1−10]+ clusters from DFT and MP2 investigations by Hattab, Awatef, Dhaouadi, Zoubeida, Malloum, Alhadji, Fifen, Jean Jules, Lahmar, Souad, Russo, Nino, Sicilia, Emilia

“…The possible isomers of [Mg(NH3)n = 1 − 10]+ clusters have been investigated using both M06‐2X/6‐31++G(d,p) and MP2/6‐31++G(d,p) levels of theory. The isomeric…”
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Quantum cluster equilibrium theory applied to liquid ammonia by Maya, Josué, Malloum, Alhadji, Fifen, Jean Jules, Dhaouadi, Zoubeida, Fouda, Henri Paul Ekobena, Conradie, Jeanet

“…Through this paper, the authors propose using the quantum cluster equilibrium (QCE) theory to reinvestigate ammonia clusters in the liquid phase. The ammonia…”
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Solvation Energies of the Proton in Methanol by Fifen, Jean Jules, Nsangou, Mama, Dhaouadi, Zoubeida, Motapon, Ousmanou, Jaidane, Nejm-Eddine

“…pK a’s, proton affinities, and proton dissociation free energies characterize numerous properties of drugs and the antioxidant activity of some chemical…”
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Beryllium ion coordination in Ammonia, methanol and water solvents by Hattab, Awatef, Dhaouadi, Zoubeida, Lahmar, Souad, Malloum, Alhadji, Jules Fifen, Jean, Russo, Nino, Toscano, Marirosa

“…•Be is a key component of materials indispensable in today’s industries and its solvation behavior is a topic of interest.•The study highlight the coordination…”
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Hydration of l-glycylvaline and l-glycylvalylglycine zwitterions: Structural and vibrational studies using DFT method by Koyambo-Konzapa, Stève-Jonathan, Dhaouadi, Zoubeida, Nsangou, Mama

“…Solvent effects on the structural and vibrational features of l-glycylvaline (L-GV) and l-glycylvalylglycine (L-GVG) in zwitterionic forms have been performed…”
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Structures, binding energies and temperature effects in $$ \left[ {{\text{Mg}}\left( {{\text{NH}}_{3} } \right)_{n = 1 - 10} } \right]^{2 + } $$ clusters by Hattab, Awatef, Dhaouadi, Zoubeida, Malloum, Alhadji, Fifen, Jean Jules, Lahmar, Souad, Russo, Nino, Sicilia, Emilia

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Structures, binding energies and temperature effects in MgNH3n=1-102+ clusters by Hattab, Awatef, Dhaouadi, Zoubeida, Malloum, Alhadji, Fifen, Jean Jules, Lahmar, Souad, Russo, Nino, Sicilia, Emilia

“…Structures and relative stabilities of Mg NH 3 n = 1 - 10 2 + clusters, obtained by using both M06-2X/6-31++G(d,p) and MP2/6-31++G(d,p) levels of theory, are…”
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Structures, binding energies and temperature effects in Mg NH 3 n = 1 - 10 2 + clusters by Hattab, Awatef, Dhaouadi, Zoubeida, Malloum, Alhadji, Fifen, Jean Jules, Lahmar, Souad, Russo, Nino, Sicilia, Emilia

“…Structures and relative stabilities of MgNH3n=1-102+ clusters, obtained by using both M06-2X/6-31++G(d,p) and MP2/6-31++G(d,p) levels of theory, are reported…”
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TDDFT prediction of UV–vis absorption and emission spectra of tocopherols in different media by Bakhouche, Kahina, Dhaouadi, Zoubeida, Lahmar, Souad, Hammoutène, Dalila

“…We use the TDDFT/PBE0/6-31+G* method to determine the electronic absorption and emission energies, in different media, of the four forms of tocopherol, which…”
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Geometrical and vibrational features of phosphate, phosphorothioate and phosphorodithioate linkages interacting with hydrated cations: A DFT study by Dhaouadi, Zoubeida, Nsangou, Mama, Hernández, Belén, Pflüger, Fernando, Liquier, Jean, Ghomi, Mahmoud

“…The effect of hexahydrated monovalent and divalent cations on the geometrical and vibrational features of dimethyl phosphate, dimethyl phosphorothioate and…”
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