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2021Synthèse, évaluation biologique et étude théorique de docking moléculaire de quelques aminophosphonates / Felkaoui ,Nour el houda
Titre : 2021Synthèse, évaluation biologique et étude théorique de docking moléculaire de quelques aminophosphonates : Etude In Silico De nouveaux inhibiteurs de la protéase de Coronavirus SARS-CoV-2 Type de document : texte imprimé Auteurs : Felkaoui ,Nour el houda, Auteur ; A Hellal, Directeur de thèse Editeur : Setif:UFA Année de publication : 2021 Importance : 1 vol (104 f .) Format : 29 cm Langues : Français (fre) Catégories : Thèses & Mémoires:Chimie Mots-clés : Acide aminophosphonique
Ester aminophosphonateIndex. décimale : 540 Chimie et sciences connexes Résumé :
la recherche de nouvelles molécules bioactives, une série de nouvelles molécules de la
famille des phosphonates ont été synthétisés via la reaction de Kabachnik-Fields (ester
phosphonate) et la réaction de Irani-Moedritzer (acides phosphoniques). Leurs structures
ont été caractérisées par diverses méthodes spectroscopiques dont l'IR et l’UV-vis. Les
composés synthétisés ont été criblés pour leur activité antimicrobienne in vitro contre les
bactéries Gram-positives (Staphylococcus aureus et Bacillus subtilis), les bactéries Gramnégatives
(Escherichia coli et Pseudomonas aeruginosa) et les souches fongiques (Candida
Candida albicans, Aspergillus niger et Penicillium notatum). Les tests biologiques ont
montré que tous les composés étudiés (Nb, No et Tc) présentaient des activités
antibactériennes et antifongiques élevées. Des études in silico de drug-likness et de
docking moléculaire dans le site actif de la proteien du COVID 19 ont été réalisées afin de
prédire les modes d'interaction possibles et les énergies de liaison des candidats
médicaments au niveau moléculaire. Les résultats obtenus sont très encourageantes et
montre que ces molécules peuvent être utilisées en thérapeutiqueCôte titre : MACH/0214 En ligne : https://drive.google.com/file/d/1AwWLJNPk1PjFTl5DlTjsy-OtvTQGtDiI/view?usp=shari [...] Format de la ressource électronique : 2021Synthèse, évaluation biologique et étude théorique de docking moléculaire de quelques aminophosphonates : Etude In Silico De nouveaux inhibiteurs de la protéase de Coronavirus SARS-CoV-2 [texte imprimé] / Felkaoui ,Nour el houda, Auteur ; A Hellal, Directeur de thèse . - [S.l.] : Setif:UFA, 2021 . - 1 vol (104 f .) ; 29 cm.
Langues : Français (fre)
Catégories : Thèses & Mémoires:Chimie Mots-clés : Acide aminophosphonique
Ester aminophosphonateIndex. décimale : 540 Chimie et sciences connexes Résumé :
la recherche de nouvelles molécules bioactives, une série de nouvelles molécules de la
famille des phosphonates ont été synthétisés via la reaction de Kabachnik-Fields (ester
phosphonate) et la réaction de Irani-Moedritzer (acides phosphoniques). Leurs structures
ont été caractérisées par diverses méthodes spectroscopiques dont l'IR et l’UV-vis. Les
composés synthétisés ont été criblés pour leur activité antimicrobienne in vitro contre les
bactéries Gram-positives (Staphylococcus aureus et Bacillus subtilis), les bactéries Gramnégatives
(Escherichia coli et Pseudomonas aeruginosa) et les souches fongiques (Candida
Candida albicans, Aspergillus niger et Penicillium notatum). Les tests biologiques ont
montré que tous les composés étudiés (Nb, No et Tc) présentaient des activités
antibactériennes et antifongiques élevées. Des études in silico de drug-likness et de
docking moléculaire dans le site actif de la proteien du COVID 19 ont été réalisées afin de
prédire les modes d'interaction possibles et les énergies de liaison des candidats
médicaments au niveau moléculaire. Les résultats obtenus sont très encourageantes et
montre que ces molécules peuvent être utilisées en thérapeutiqueCôte titre : MACH/0214 En ligne : https://drive.google.com/file/d/1AwWLJNPk1PjFTl5DlTjsy-OtvTQGtDiI/view?usp=shari [...] Format de la ressource électronique : Exemplaires (1)
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Titre : Ab initio study of physical properties of some solid materials Type de document : document électronique Auteurs : Abderrazek Khireddine ; Bouhemadou,A, Directeur de thèse Editeur : Setif:UFA Année de publication : 2024 Importance : 1 vol. (141 f.) Catégories : Thèses & Mémoires:Physique Mots-clés : Density functional theory (DFT) Ternary Zintl phases First-principles (ab initio) calculations Electronic structure Effective masses Optoelectronic properties Elastic constants Thermoelectric coefficients Résumé : The structural, electronic, optical, elastic and thermoelectric properties of the ternary Zintl compounds Sr3GaAs3, Ba3GaAs3 and Ba2ZnP2 were studied using two complementary first-principles calculation methods, the pseudopotentials plane waves (PP-PW) and the full potential Linearized Augmented Plane wave (FP-LAPW) methods within the density function theory framework. Sr3GaAs3 and Ba3GaAs3 crystallize in an orthorhombic system, space group Pnma (no 62), while Ba2ZnP2 crystallizes in an orthorhombic system, space group Ibam (no 72). GGA-PBEsol was used to treat the exchange and correlation potential (XC) to calculate the structural and elastic properties. GGA-PBEsol and TB-mBJ were used to study its electronic and optical properties. The values of structural parameters (the parameters and volume of primitive cell) calculated agreed well with available experimental data. This indicates the reliability of our results. We have numerically estimated the elastic constants and associated properties (elastic constants Cij, Young's modulus E, shear modulus G, Poisson's modulus and Debye temperature D) for single-crystal and polycrystalline under zero pressure and anisotropic sound velocities. The calculation results showed that the studied compounds belong to the semiconductor family, with direct band gaps for the compounds Sr3GaAs3 and Ba3GaAs3, valued at 1.271 eV and 1.285 eV, respectively, and an indirect band gap energy with a value of 1.24 eV for Ba2ZnP2. We analysed the electronic states of the energy bands using partial density diagrams of states. Optical constants were calculated in an energy range from 0 to 30 MeV. The results of the calculations showed an increase in the static dielectric constant () with a decrease in the energy impedances of the studied compounds. The thermoelectric constants of the compounds were studied using semi-classical Boltzmann transport theory. Our results indicate that Ba2ZnP2 has a best figure of merit (ZT) of 1.77 at 300 K, making it a potential candidate for thermoelectric applications Côte titre : DPH/0296 En ligne : http://dspace.univ-setif.dz:8888/jspui/bitstream/123456789/4361/1/2303.pdf Ab initio study of physical properties of some solid materials [document électronique] / Abderrazek Khireddine ; Bouhemadou,A, Directeur de thèse . - [S.l.] : Setif:UFA, 2024 . - 1 vol. (141 f.).
Catégories : Thèses & Mémoires:Physique Mots-clés : Density functional theory (DFT) Ternary Zintl phases First-principles (ab initio) calculations Electronic structure Effective masses Optoelectronic properties Elastic constants Thermoelectric coefficients Résumé : The structural, electronic, optical, elastic and thermoelectric properties of the ternary Zintl compounds Sr3GaAs3, Ba3GaAs3 and Ba2ZnP2 were studied using two complementary first-principles calculation methods, the pseudopotentials plane waves (PP-PW) and the full potential Linearized Augmented Plane wave (FP-LAPW) methods within the density function theory framework. Sr3GaAs3 and Ba3GaAs3 crystallize in an orthorhombic system, space group Pnma (no 62), while Ba2ZnP2 crystallizes in an orthorhombic system, space group Ibam (no 72). GGA-PBEsol was used to treat the exchange and correlation potential (XC) to calculate the structural and elastic properties. GGA-PBEsol and TB-mBJ were used to study its electronic and optical properties. The values of structural parameters (the parameters and volume of primitive cell) calculated agreed well with available experimental data. This indicates the reliability of our results. We have numerically estimated the elastic constants and associated properties (elastic constants Cij, Young's modulus E, shear modulus G, Poisson's modulus and Debye temperature D) for single-crystal and polycrystalline under zero pressure and anisotropic sound velocities. The calculation results showed that the studied compounds belong to the semiconductor family, with direct band gaps for the compounds Sr3GaAs3 and Ba3GaAs3, valued at 1.271 eV and 1.285 eV, respectively, and an indirect band gap energy with a value of 1.24 eV for Ba2ZnP2. We analysed the electronic states of the energy bands using partial density diagrams of states. Optical constants were calculated in an energy range from 0 to 30 MeV. The results of the calculations showed an increase in the static dielectric constant () with a decrease in the energy impedances of the studied compounds. The thermoelectric constants of the compounds were studied using semi-classical Boltzmann transport theory. Our results indicate that Ba2ZnP2 has a best figure of merit (ZT) of 1.77 at 300 K, making it a potential candidate for thermoelectric applications Côte titre : DPH/0296 En ligne : http://dspace.univ-setif.dz:8888/jspui/bitstream/123456789/4361/1/2303.pdf Exemplaires (1)
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DisponibleAb initio Study of Some Physical Properties of the Cu2MgSiS4 and Cu2MgGeS4 diamond-like semiconductors and Sr2GeN2 Polymorphs / BEDJAOUI Abdelhak
Titre : Ab initio Study of Some Physical Properties of the Cu2MgSiS4 and Cu2MgGeS4 diamond-like semiconductors and Sr2GeN2 Polymorphs Type de document : texte imprimé Auteurs : BEDJAOUI Abdelhak, Auteur Editeur : Setif:UFA Année de publication : 2017 Importance : 1 vol (187 f .) Format : 29 cm Langues : Français (fre) Catégories : Thèses & Mémoires:Physique Mots-clés : Diamond-like compound
Sr2GeN2 polymorphs
First-principles calculations
structural parameters
Elastic moduli
Electronic structure Optical properties thermodynamic propertiesIndex. décimale : 530 Physique Résumé : In the present work, we have explored some physical properties of the two newly synthetized quaternary diamond-like
semiconductors Cu2MgSiS4 and Cu2MgGeS4, and two polymorphs of the ternary nitrides α-Sr2GeN2 and β-Sr2GeN2, using firstprinciple
calculations based on the density functional theory (DFT). The exchange-correlation effects were treated within the new
version of the generalized gradient approximation (GGA-PBEsol).
The structural, elastic, electronic and optical properties of the two considered diamond-like semiconductors were studied in
detail using two complementary first-principles approaches: the pseudopotential plane wave (PP-PW) and the full potential
augmented plane wane (FP-LAPW). The calculated equilibrium structural parameters are in good agreement with the available
experimental data. Single-crystal and polycrystalline elastic moduli and their related properties, including elastic constants, bulk
modulus, shear modulus, Young’s modulus, Poisson’s ratio, elastic anisotropy indexes, Pugh’s criterion, elastic wave velocities
and Debye temperature, were predicted. We find that the inclusion of the electronic exchange-correlation through the newly
developed TB-mBJ improves the description of the electronic structure. The TB-mBJ yields a direct band gap (Γ-Γ) of 2.64 and
1.54 eV for Cu2MgSiS4 and Cu2MgGeS4, respectively. Frequency-dependence of the dielectric function, refractive index,
extinction coefficient, absorption coefficient, reflectivity, energy loss function and optical conductivity were predicted, and the
origins of the observed electronic transitions were assigned. Both Cu2MgSiS4 and Cu2MgGeS4 exhibit noticeable absorption in the
ultraviolet range.
The structural, elastic and thermodynamic properties of the α (tetragonal) and β (orthorhombic) polymorphs of the Sr2GeN2
compound have been examined in detail using ab initio pseudopotential plane-wave calculations. Apart the structural properties at
ambient conditions, all present reported results are predicted for the first time. The calculated equilibrium lattice parameters and
inter-atomic bond-lengths of the considered polymorphs are in good agreement with the available experimental data. It is found
that α-Sr2GeN2 is energetically more stable than β-Sr2GeN2. The two examined polymorphs are very similar in their crystal
structures and have almost identical local environments. The single-crystal and polycrystalline elastic parameters and related
properties, including elastic constants, bulk, shear and Young’s moduli, Poisson’s ratio, anisotropy indexes, Pugh’s criterion,
elastic wave velocities and Debye temperature, have been predicted. Temperature and pressure dependence of some macroscopic
properties - including the bulk modulus, volume thermal expansion coefficient, heat capacity and Debye temperature - have been
evaluated using ab initio calculations combined with the quasi-harmonic Debye model.Côte titre : DPH/0207 En ligne : https://drive.google.com/file/d/1znqhYjJAUf5xV_vYR8ftRwURwdDlL9eJ/view?usp=shari [...] Format de la ressource électronique : Ab initio Study of Some Physical Properties of the Cu2MgSiS4 and Cu2MgGeS4 diamond-like semiconductors and Sr2GeN2 Polymorphs [texte imprimé] / BEDJAOUI Abdelhak, Auteur . - [S.l.] : Setif:UFA, 2017 . - 1 vol (187 f .) ; 29 cm.
Langues : Français (fre)
Catégories : Thèses & Mémoires:Physique Mots-clés : Diamond-like compound
Sr2GeN2 polymorphs
First-principles calculations
structural parameters
Elastic moduli
Electronic structure Optical properties thermodynamic propertiesIndex. décimale : 530 Physique Résumé : In the present work, we have explored some physical properties of the two newly synthetized quaternary diamond-like
semiconductors Cu2MgSiS4 and Cu2MgGeS4, and two polymorphs of the ternary nitrides α-Sr2GeN2 and β-Sr2GeN2, using firstprinciple
calculations based on the density functional theory (DFT). The exchange-correlation effects were treated within the new
version of the generalized gradient approximation (GGA-PBEsol).
The structural, elastic, electronic and optical properties of the two considered diamond-like semiconductors were studied in
detail using two complementary first-principles approaches: the pseudopotential plane wave (PP-PW) and the full potential
augmented plane wane (FP-LAPW). The calculated equilibrium structural parameters are in good agreement with the available
experimental data. Single-crystal and polycrystalline elastic moduli and their related properties, including elastic constants, bulk
modulus, shear modulus, Young’s modulus, Poisson’s ratio, elastic anisotropy indexes, Pugh’s criterion, elastic wave velocities
and Debye temperature, were predicted. We find that the inclusion of the electronic exchange-correlation through the newly
developed TB-mBJ improves the description of the electronic structure. The TB-mBJ yields a direct band gap (Γ-Γ) of 2.64 and
1.54 eV for Cu2MgSiS4 and Cu2MgGeS4, respectively. Frequency-dependence of the dielectric function, refractive index,
extinction coefficient, absorption coefficient, reflectivity, energy loss function and optical conductivity were predicted, and the
origins of the observed electronic transitions were assigned. Both Cu2MgSiS4 and Cu2MgGeS4 exhibit noticeable absorption in the
ultraviolet range.
The structural, elastic and thermodynamic properties of the α (tetragonal) and β (orthorhombic) polymorphs of the Sr2GeN2
compound have been examined in detail using ab initio pseudopotential plane-wave calculations. Apart the structural properties at
ambient conditions, all present reported results are predicted for the first time. The calculated equilibrium lattice parameters and
inter-atomic bond-lengths of the considered polymorphs are in good agreement with the available experimental data. It is found
that α-Sr2GeN2 is energetically more stable than β-Sr2GeN2. The two examined polymorphs are very similar in their crystal
structures and have almost identical local environments. The single-crystal and polycrystalline elastic parameters and related
properties, including elastic constants, bulk, shear and Young’s moduli, Poisson’s ratio, anisotropy indexes, Pugh’s criterion,
elastic wave velocities and Debye temperature, have been predicted. Temperature and pressure dependence of some macroscopic
properties - including the bulk modulus, volume thermal expansion coefficient, heat capacity and Debye temperature - have been
evaluated using ab initio calculations combined with the quasi-harmonic Debye model.Côte titre : DPH/0207 En ligne : https://drive.google.com/file/d/1znqhYjJAUf5xV_vYR8ftRwURwdDlL9eJ/view?usp=shari [...] Format de la ressource électronique : Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité DPH/0207 DPH/0207 Thèse Bibliothéque des sciences Anglais Disponible
DisponibleAb initio study of some physical properties of the newly synthesized selenides TI2CDXSE4(X = Ge, Sn). / Karkour,Selma
Titre : Ab initio study of some physical properties of the newly synthesized selenides TI2CDXSE4(X = Ge, Sn). Type de document : document électronique Auteurs : Karkour,Selma ; Bouhemadou,A, Directeur de thèse Editeur : Setif:UFA Année de publication : 2024 Importance : 1 vol. (100 f.) Catégories : Thèses & Mémoires:Physique Mots-clés : First-principles calculations Spin-orbit coupling Effective masse DFT FP-LAPW GGA TB-mBJ. Résumé : Motivated by the increasing need for high-performance semiconductor materials, we conducted a comprehensive investigation into the structural, elastic, electronic, and optical properties of two recently synthesized compounds, namely Tl2CdGeSe4 and Tl2CdSnSe4, using the full potential linearized augmented plane wave (FP-LAPW) and pseudopotential plane wave (PP-PW) employing density functional theory calculations. The calculations were carried out with the inclusion of relativistic effects, specifically accounting for spin-orbit coupling (SOC). The resulting equilibrium structural parameters obtained from the computations exhibit remarkable agreement with available measurements. It should be noted that the calculations for all the properties examined were carried out using the theoretic equilibrium lattice parameters. The obtained results for both monocrystalline and polycrystalline elastic constants indicate that the investigated compounds exhibit softness, ductility, mechanical stability, and significant structural and elastic anisotropy. By employing the Tran-Blaha modified Becke-Johnson potential and considering the inclusion of spin-orbit coupling (SOC), our calculations reveal that both Tl2CdGeSe4 and Tl2CdSnSe4 are direct bandgap semiconductors. Incorporating SOC leads to a reduction in the fundamental bandgap of Tl2CdGeSe4 from 1.123 to 0.981 eV and that of Tl2CdSnSe4 from 1.097 to 0.953 eV. The l-decomposed atom-projected densities of states were utilized to determine the individual contributions of each constituent atom to the electronic states within the energy bands. The upper valence subband predominantly arises from the Se-4p states, while the bottom of the conduction band primarily originates from the Se-4p and Ge-4p/Sn-5p states. Furthermore, frequency-dependent linear optical parameters, including the complex dielectric function, absorption coefficient, refractive index, reflectivity, and energy-loss function, were calculated across a wide energy range for electromagnetic waves polarized parallel and perpendicular to the c-axis. Efforts were made to elucidate the microscopic origins of the observed peaks and structures in the calculated optical spectra. Côte titre : DPH/0303 En ligne : http://dspace.univ-setif.dz:8888/jspui/handle/123456789/4404 Ab initio study of some physical properties of the newly synthesized selenides TI2CDXSE4(X = Ge, Sn). [document électronique] / Karkour,Selma ; Bouhemadou,A, Directeur de thèse . - [S.l.] : Setif:UFA, 2024 . - 1 vol. (100 f.).
Catégories : Thèses & Mémoires:Physique Mots-clés : First-principles calculations Spin-orbit coupling Effective masse DFT FP-LAPW GGA TB-mBJ. Résumé : Motivated by the increasing need for high-performance semiconductor materials, we conducted a comprehensive investigation into the structural, elastic, electronic, and optical properties of two recently synthesized compounds, namely Tl2CdGeSe4 and Tl2CdSnSe4, using the full potential linearized augmented plane wave (FP-LAPW) and pseudopotential plane wave (PP-PW) employing density functional theory calculations. The calculations were carried out with the inclusion of relativistic effects, specifically accounting for spin-orbit coupling (SOC). The resulting equilibrium structural parameters obtained from the computations exhibit remarkable agreement with available measurements. It should be noted that the calculations for all the properties examined were carried out using the theoretic equilibrium lattice parameters. The obtained results for both monocrystalline and polycrystalline elastic constants indicate that the investigated compounds exhibit softness, ductility, mechanical stability, and significant structural and elastic anisotropy. By employing the Tran-Blaha modified Becke-Johnson potential and considering the inclusion of spin-orbit coupling (SOC), our calculations reveal that both Tl2CdGeSe4 and Tl2CdSnSe4 are direct bandgap semiconductors. Incorporating SOC leads to a reduction in the fundamental bandgap of Tl2CdGeSe4 from 1.123 to 0.981 eV and that of Tl2CdSnSe4 from 1.097 to 0.953 eV. The l-decomposed atom-projected densities of states were utilized to determine the individual contributions of each constituent atom to the electronic states within the energy bands. The upper valence subband predominantly arises from the Se-4p states, while the bottom of the conduction band primarily originates from the Se-4p and Ge-4p/Sn-5p states. Furthermore, frequency-dependent linear optical parameters, including the complex dielectric function, absorption coefficient, refractive index, reflectivity, and energy-loss function, were calculated across a wide energy range for electromagnetic waves polarized parallel and perpendicular to the c-axis. Efforts were made to elucidate the microscopic origins of the observed peaks and structures in the calculated optical spectra. Côte titre : DPH/0303 En ligne : http://dspace.univ-setif.dz:8888/jspui/handle/123456789/4404 Exemplaires (1)
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Titre : Absolute value equations. Theoretical and Numerical study Type de document : texte imprimé Auteurs : Nassima Anane, Auteur ; Achache, M, Directeur de thèse Editeur : Setif:UFA Année de publication : 2021 Importance : 1 vol (56 f .) Format : 29 cm Langues : Français (fre) Catégories : Thèses & Mémoires:Mathématique Mots-clés : Mathématique Index. décimale : 510 Mathématique Côte titre : DM/0166 En ligne : http://dspace.univ-setif.dz:8888/jspui/bitstream/123456789/3899/1/E-th1982%20Ana [...] Format de la ressource électronique : Absolute value equations. Theoretical and Numerical study [texte imprimé] / Nassima Anane, Auteur ; Achache, M, Directeur de thèse . - [S.l.] : Setif:UFA, 2021 . - 1 vol (56 f .) ; 29 cm.
Langues : Français (fre)
Catégories : Thèses & Mémoires:Mathématique Mots-clés : Mathématique Index. décimale : 510 Mathématique Côte titre : DM/0166 En ligne : http://dspace.univ-setif.dz:8888/jspui/bitstream/123456789/3899/1/E-th1982%20Ana [...] Format de la ressource électronique : Exemplaires (1)
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DisponibleAccélération de la convergence de quelques Méthodes d'optimisation sans contraintes / Rahali, Noureddine
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