Détail de l'auteur
Auteur F. Boudjada |
Documents disponibles écrits par cet auteur (3)
Affiner la recherche Interroger des sources externes
Titre : Calcul computationnel des modes vibrationnels d'un dérivé de l'adénine : Adéninium hémisulfate hydrate Type de document : texte imprimé Auteurs : Tayeb Saoud, Auteur ; F. Boudjada, Directeur de thèse Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2015 Importance : 94 f. Note générale : 2 copies imprimes disponible Langues : Français (fre) Catégories : Français - Anglais
PhysiqueTags : DFT , Computational Calculation, Adeninium hydrate hemisulfate ,
vibrational modes
DFT , Calcul computationnel , Adéninium hémisulfate hydrate ,
modes vibrationnelles
حساب الحاسوبية ، نصف-كبريتات الادنينيوم المميه ، أنماط الاهتزازIndex. décimale : 530 Physique Résumé : Adéninium hydrate hemisulfate (C5H6N5 +.1/2 SO42- .H2O) is one of the hybrid
materials covering a wide range of compounds wherein the structural cohesion is ensured
by the hydrogen bonds. Consisting of a nitrogenous base associated with a mineral acid,
the computational study spectroscopic vibrational modes allows allocation modes
involving hydrogen bonding.
Using the Density Functional Theory (DFT) ,calculations of the molecular
conformation and frequencies of vibration modes, have been made by the three software;
Gaussian, Periodical Gaussian and Vasp.. The hybrid B3LYP functional associated with
the base 6-31G (d, p) was used in the Gaussian and functional GGA in the VASP.
Calculation results of the isolated molecule, are not in agreement with
experimental structural data "cif" the calculated molecular conformation was completely
different from that given by experience. Among the calculated frequencies, there were
imaginary frequencies. These are the result of an excited state (the molecule is not in its
fundamental state).
Energy data periodic calculations of molecular conformation given by the VASP
agree better with experiment than those obtained by the Gaussian. In the molecular
conformation given by the VASP, the adéninium cycle is not planar. This result is at odds
with the experience affects the frequencies calculated hence the need to review the data of
experience.Diplôme : Magistère En ligne : ../theses/physique/SAO6857.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=10165 Calcul computationnel des modes vibrationnels d'un dérivé de l'adénine : Adéninium hémisulfate hydrate [texte imprimé] / Tayeb Saoud, Auteur ; F. Boudjada, Directeur de thèse . - جامعة الإخوة منتوري قسنطينة, 2015 . - 94 f.
2 copies imprimes disponible
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : DFT , Computational Calculation, Adeninium hydrate hemisulfate ,
vibrational modes
DFT , Calcul computationnel , Adéninium hémisulfate hydrate ,
modes vibrationnelles
حساب الحاسوبية ، نصف-كبريتات الادنينيوم المميه ، أنماط الاهتزازIndex. décimale : 530 Physique Résumé : Adéninium hydrate hemisulfate (C5H6N5 +.1/2 SO42- .H2O) is one of the hybrid
materials covering a wide range of compounds wherein the structural cohesion is ensured
by the hydrogen bonds. Consisting of a nitrogenous base associated with a mineral acid,
the computational study spectroscopic vibrational modes allows allocation modes
involving hydrogen bonding.
Using the Density Functional Theory (DFT) ,calculations of the molecular
conformation and frequencies of vibration modes, have been made by the three software;
Gaussian, Periodical Gaussian and Vasp.. The hybrid B3LYP functional associated with
the base 6-31G (d, p) was used in the Gaussian and functional GGA in the VASP.
Calculation results of the isolated molecule, are not in agreement with
experimental structural data "cif" the calculated molecular conformation was completely
different from that given by experience. Among the calculated frequencies, there were
imaginary frequencies. These are the result of an excited state (the molecule is not in its
fundamental state).
Energy data periodic calculations of molecular conformation given by the VASP
agree better with experiment than those obtained by the Gaussian. In the molecular
conformation given by the VASP, the adéninium cycle is not planar. This result is at odds
with the experience affects the frequencies calculated hence the need to review the data of
experience.Diplôme : Magistère En ligne : ../theses/physique/SAO6857.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=10165 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité SAO/6857 SAO/6857 Thèse Bibliothèque principale Thèses Disponible Conformation moléculaire et calcul du potentiel intermoléculaire de la caféine (C8H10N4O2). / Sabah Kellou
Titre : Conformation moléculaire et calcul du potentiel intermoléculaire de la caféine (C8H10N4O2). Type de document : texte imprimé Auteurs : Sabah Kellou, Auteur ; F. Boudjada, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2009 Importance : 111 f. Note générale : 01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD Langues : Français (fre) Catégories : Français - Anglais
PhysiqueTags : Cristallographie DFt Conformation moléculaire Caféine Potentiel moléculaire potentiel d’interaction atome-atome potentiel intermoléculaire molecular Conformation Caffeine potential of interaction atom-atom intermolecular potential البنية الجزيئية الكافيين كمون التفاعل الداخلي ذرة-ذرة الكمون الجزيئي الداخلي Index. décimale : 530 Physique Résumé : Caffeine share his interest in biophysics creates detailed knowledge of all its properties molecular whose intermolecular potential crystal that requires knowledge of the experimental molecular conformation. The calculation of molecular conformation by the electronic functional density (DFT) was carried out by the means of program GAUSSIAN03 relating to the insulated molecule. This calculation gave a very good agreement with the experimental data obtained by the X-ray to 278K.To calculate the intermolecular potential and considering the difficulties encountered in the synthesis of a micro-crystal of caffeine, a crystal was simulated while approaching the crystallographic positions of the molecules in the elementary cell with 7% for heavy atoms. The generated crystal being formed of nineteen molecules distributed out of five plans where all the interactions were calculated compared to the molecule occupying the first crystallographic position (x, y, z).
The barrier of potential, calculated with the terms of Van der Waals and electrostatics, is of apparent ternary symmetry with three minima of energies located with 118°, 234° and 345° whose first position of balance is most probable. However, these minima of energy are shifted those given by the experiment of 118° on average. The calculated barrier is characterized by two very close heights of about 5.59 KJ/mole and 6.50 KJ/mole. These tiny heights show that; the molecule of caffeine is rather free in the crystal.Diplôme : Magistère En ligne : ../theses/physique/KEL5485.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=3422 Conformation moléculaire et calcul du potentiel intermoléculaire de la caféine (C8H10N4O2). [texte imprimé] / Sabah Kellou, Auteur ; F. Boudjada, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2009 . - 111 f.
01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : Cristallographie DFt Conformation moléculaire Caféine Potentiel moléculaire potentiel d’interaction atome-atome potentiel intermoléculaire molecular Conformation Caffeine potential of interaction atom-atom intermolecular potential البنية الجزيئية الكافيين كمون التفاعل الداخلي ذرة-ذرة الكمون الجزيئي الداخلي Index. décimale : 530 Physique Résumé : Caffeine share his interest in biophysics creates detailed knowledge of all its properties molecular whose intermolecular potential crystal that requires knowledge of the experimental molecular conformation. The calculation of molecular conformation by the electronic functional density (DFT) was carried out by the means of program GAUSSIAN03 relating to the insulated molecule. This calculation gave a very good agreement with the experimental data obtained by the X-ray to 278K.To calculate the intermolecular potential and considering the difficulties encountered in the synthesis of a micro-crystal of caffeine, a crystal was simulated while approaching the crystallographic positions of the molecules in the elementary cell with 7% for heavy atoms. The generated crystal being formed of nineteen molecules distributed out of five plans where all the interactions were calculated compared to the molecule occupying the first crystallographic position (x, y, z).
The barrier of potential, calculated with the terms of Van der Waals and electrostatics, is of apparent ternary symmetry with three minima of energies located with 118°, 234° and 345° whose first position of balance is most probable. However, these minima of energy are shifted those given by the experiment of 118° on average. The calculated barrier is characterized by two very close heights of about 5.59 KJ/mole and 6.50 KJ/mole. These tiny heights show that; the molecule of caffeine is rather free in the crystal.Diplôme : Magistère En ligne : ../theses/physique/KEL5485.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=3422 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité KEL/5485 KEL/5485 Thèse Bibliothèque principale Thèses Disponible
Titre : Elaboration et caractérisation des couches minces nanocristallines Type de document : texte imprimé Auteurs : Mouna Hellal, Auteur ; F. Boudjada, Directeur de thèse Editeur : constantine [Algérie] : Université Constantine 1 Année de publication : 2014 Importance : 89 f. Note générale : 2 copies imprimées disponibles
Langues : Français (fre) Catégories : Français - Anglais
PhysiqueTags : Méthode sol-gel, DRX, Fluorescence X, UV-Visible, FTIR, Raman.
sol-gel method, DRX, X-ray fluorescence, UV-Visible, FTIR, Raman
": طريقة sol-gel , انعراج الاشعة السينية, الاستشعاع X , فوق البنفسجي المرئي, تحت الاحمر,
Raman"Index. décimale : 530 Physique Résumé : "Thin films zinc oxide nanocristallins (ZnO) and films nanocomposites of tin oxide dispersed in polystyrene (Ps/SnO2) were elaborate at ambient temperature by the sol gel method by using the techniques of dip-coating and spin-coating respectively. In order, the chemicals products used in the first case were the zinc acetate, the ethanol and diethanolamine as a starting powder, solvent and a catalyst. On the other hand in the case second, polystyrene, the chloroform and the powder of tin oxide constituted the starting matrix, solvent and the doping agent.
The diffraction of x-rays (DRX), the spectroscopy of x-ray fluorescence and the vibrationnelle spectroscopy were used in the structural characterization. The indexing of the peaks of the DRX show that the thin films of ZnO have a hexagonal structure (standard wurtzite) whereas that of SnO2 in the Ps/SnO2 films have a tétragonale structure (standard rutile).the deduction of the sizes of crystallites confirms the order nanometric of elaborate films. Moreover, the attribution of the modes of the molecular vibrations, obtained by the vibrationnelles spectroscopies infra-red (FTIR) and Raman, confirms the presence of the molecules of ZnO and SnO2.
The optical characterization by the U.V-visible spectroscopy, shows the transparency of thin films of ZnO in the visible one and the infra-red close (400cm -1 - 800cm -1) with a gap Eg = 3.39 eV and an index of refraction n = 2.76. In films of Ps/SnO2 the gap Eg = 3.35 eV and an index of refraction n = 2.18 In end, by the method of the four points, the resistivity of thin films was estimated."
Diplôme : Magistère En ligne : ../theses/physique/HEL6563.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=9681 Elaboration et caractérisation des couches minces nanocristallines [texte imprimé] / Mouna Hellal, Auteur ; F. Boudjada, Directeur de thèse . - constantine [Algérie] : Université Constantine 1, 2014 . - 89 f.
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : Méthode sol-gel, DRX, Fluorescence X, UV-Visible, FTIR, Raman.
sol-gel method, DRX, X-ray fluorescence, UV-Visible, FTIR, Raman
": طريقة sol-gel , انعراج الاشعة السينية, الاستشعاع X , فوق البنفسجي المرئي, تحت الاحمر,
Raman"Index. décimale : 530 Physique Résumé : "Thin films zinc oxide nanocristallins (ZnO) and films nanocomposites of tin oxide dispersed in polystyrene (Ps/SnO2) were elaborate at ambient temperature by the sol gel method by using the techniques of dip-coating and spin-coating respectively. In order, the chemicals products used in the first case were the zinc acetate, the ethanol and diethanolamine as a starting powder, solvent and a catalyst. On the other hand in the case second, polystyrene, the chloroform and the powder of tin oxide constituted the starting matrix, solvent and the doping agent.
The diffraction of x-rays (DRX), the spectroscopy of x-ray fluorescence and the vibrationnelle spectroscopy were used in the structural characterization. The indexing of the peaks of the DRX show that the thin films of ZnO have a hexagonal structure (standard wurtzite) whereas that of SnO2 in the Ps/SnO2 films have a tétragonale structure (standard rutile).the deduction of the sizes of crystallites confirms the order nanometric of elaborate films. Moreover, the attribution of the modes of the molecular vibrations, obtained by the vibrationnelles spectroscopies infra-red (FTIR) and Raman, confirms the presence of the molecules of ZnO and SnO2.
The optical characterization by the U.V-visible spectroscopy, shows the transparency of thin films of ZnO in the visible one and the infra-red close (400cm -1 - 800cm -1) with a gap Eg = 3.39 eV and an index of refraction n = 2.76. In films of Ps/SnO2 the gap Eg = 3.35 eV and an index of refraction n = 2.18 In end, by the method of the four points, the resistivity of thin films was estimated."
Diplôme : Magistère En ligne : ../theses/physique/HEL6563.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=9681 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité HEL/6563 HEL/6563 Thèse Bibliothèque principale Thèses Disponible
