Littérature scientifique sur le sujet « Modélisation atomique et moléculaire »
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Articles de revues sur le sujet "Modélisation atomique et moléculaire"
Cohen-Tannoudji, Claude. « Physique atomique et moléculaire, 1973-2004 ». L’annuaire du Collège de France, no 112 (1 avril 2013) : 776–78. http://dx.doi.org/10.4000/annuaire-cdf.1067.
Texte intégralCohen-Tannoudji, Claude. « Physique atomique et moléculaire, 1973-2004 ». L’annuaire du Collège de France, no 114 (1 juillet 2015) : 931–32. http://dx.doi.org/10.4000/annuaire-cdf.11991.
Texte intégralCohen-Tannoudji, Claude. « Physique atomique et moléculaire, 1973-2004 ». L’annuaire du Collège de France, no 115 (1 novembre 2016) : 825–27. http://dx.doi.org/10.4000/annuaire-cdf.12669.
Texte intégralCohen-Tannoudji, Claude. « Physique atomique et moléculaire, 1973-2004 ». L’annuaire du Collège de France, no 111 (1 avril 2012) : 840–41. http://dx.doi.org/10.4000/annuaire-cdf.1681.
Texte intégralCohen-Tannoudji, Claude. « Physique atomique et moléculaire, 1973-2004 ». L’annuaire du Collège de France, no 108 (1 décembre 2008) : 856–57. http://dx.doi.org/10.4000/annuaire-cdf.189.
Texte intégralCohen-Tannoudji, Claude. « Physique atomique et moléculaire, 1973-2004 ». L’annuaire du Collège de France, no 113 (1 avril 2014) : 855–57. http://dx.doi.org/10.4000/annuaire-cdf.2682.
Texte intégralCohen-Tannoudji, Claude. « Physique atomique et moléculaire, 1973-2004 ». L’annuaire du Collège de France, no 109 (1 mars 2010) : 984–85. http://dx.doi.org/10.4000/annuaire-cdf.472.
Texte intégralBALAT, M., G. MALE, G. FLAMANT, B. ARMAS et M. LEBRUN. « OXYDATION DE SiC SOUS OXYGÈNE ATOMIQUE ET MOLÉCULAIRE À HAUTE TEMPÉRATURE ». Le Journal de Physique Colloques 51, no C5 (septembre 1990) : C5–411—C5–417. http://dx.doi.org/10.1051/jphyscol:1990549.
Texte intégralMasengo, Colette, et Jean-Paul Ngbolua. « Evaluation in silico de l’activité anti-drépanocytaire de quelques composés de l’huile essentielle de Lippia multiflora Moldenke (Verbenaceae) ». Revue Congolaise des Sciences & ; Technologies 2, no 3 (1 février 2022) : 424–29. http://dx.doi.org/10.59228/rcst.023.v2.i3.47.
Texte intégralBEAUMONT, C., et H. CHAPUIS. « Génétique et sélection avicoles : évolution des méthodes et des caractères ». INRAE Productions Animales 17, no 1 (20 mars 2004) : 35–43. http://dx.doi.org/10.20870/productions-animales.2004.17.1.3551.
Texte intégralThèses sur le sujet "Modélisation atomique et moléculaire"
Castanié, Fabien. « Approches numérique et théorique du microscope à force atomique : interaction, dynamique et imagerie ». Toulouse 3, 2012. http://thesesups.ups-tlse.fr/1831/.
Texte intégralThe atomic force microscopy (AFM) is a powerful and versatile tool capable of imaging with a sub-nanoscale resolution, samples as inorganic materials surface with or without adsorbed molecules, and operating in environments ranging from ultrahigh vacuum (UHV) to solid/liquid interface. Among the different existing modes, the frequency-modulation mode of AFM (FM-AFM) provides remarkable results thanks to three control loops that influence self-consistently. In return, the understanding of the machine operation as well as the optimization of its settings appear tedious. Moreover, this difficulty is accentuated by the often complex interpretation related to specific phenomena at the nanoscale. To overcome these difficulties, the present thesis work consisted in the elaboration of a numerical AFM (n-AFM) from a program designed by L. Nony in C language. After a phase of implementation in Fortran 90 to ensure portability and compatibility with other scientific programs, new features have been developed. Among these, a coupling with a code of molecular dynamics (MD) was performed to consider the effects of temperature and relaxation of the imaged system. These n-AFM developments helped implement various regimes and working modes through the study of several systems. First, adsorbed bi- and tri-dimensional molecules helped to test the sensitivity and the stability of the n-AFM simulating a classical cantilever and tuning fork. Second, the surface reconstruction 6H-SiC (3X3) was studied using the MD and then the n-AFM. Experimental images of this reconstruction show an atypical behavior that we tried to understand and explain. Finally, the use of the n-AFM has been extended to other areas than the study of surfaces and molecules. In particular, we modeled and studied the influence of a defect on the walls of a nano-tip oscillating at the air/liquid interface with FM-AFM. Finally, we studied the influence on the behavior of a AFM in amplitude modulation mode (tapping mode) of liquid nano-films on the tip-substrate system surface
Fèvre, Mathieu. « Etudes microstructurales d'oxydes désordonnés et modélisation de leurs propriétés thermiques ». Paris 11, 2003. http://www.theses.fr/2003PA112252.
Texte intégralThis thesis is devoted to the modelling of disordered oxides by Monte Carlo and Molecular Dynamics simulations, in relation with short-range order investigations by neutrons and X-rays diffuse scattering measurements. In zirconia based oxides the kinetics of cations is very slow, whereas it is very fast for anions. These materials are ionic systems. Thus, the largest contribution to the energy of the system is given by long-range electrostatic interactions (1/r). Local order measurements have shown that chemical species are not randomly placed in the crystal structure. Due to the presence of structural vacancies, created by a charge compensation mechanism, lattice distortions are also important. Thus, the chemical ordering is strongly correlated to the atomic displacements. The Non Equilibrium Molecular Dynamics technique has been used to compute the thermal conductivity from atomic configurations. However, this method can only reproduce the movement of particles during several nanoseconds. Therefore, in order to ameliorate the description of micro structural properties and to analyze the influence on the conductivity of the local order, we developed a code based on a Monte Carlo approach, which is adapted to ionic systems and which can describe the strong elastic effects as well as the chemical effects. The short-range order reproduced in the Monte Carlo simulations is very closed to the one measured. We also show that Molecular Dynamics simulations cannot reproduce the correct local order between defects, observed at high doping concentrations. Moreover, the thermal conductivity computations have shown a good agreement with the experimental data. Indeed, the error between simulations and measurements are below 20%. Finally, this study also discusses the influence of the short-range order on the conductivity behaviour using numerical results, diffuse scattering investigations and thermal conductivity measurements
Golebiowski, Jérôme. « Modélisation d'extractants spécifiques de cations métalliques par des méthodes ab initia et hybrides mécanique quantique / mécanique moléculaire ». Nancy 1, 2000. http://www.theses.fr/2000NAN10120.
Texte intégralCottevieille, Magali. « Etudes structurales de complexes multienzymatiques par cryomicroscopie électronique, reconstructions tridimensionnelles, modélisation moléculaire et recalage de données atomiques ». Paris 6, 2007. http://www.theses.fr/2007PA066016.
Texte intégralIn this thesis, two major studies of multienzymatic complexes by cryoelectron microscopy (cryoEM) and image analysis are presented, with original approaches. Bacterial glutamate synthase is a multienzymatic complex of 1. 2 MDa. Its structure and stoichiometry were unknown. With an approach integrating cryoEM, image analysis and small-angle X-ray scattering (SAXS), I obtained a cryoEM 3D map at a subnanometric resolution (9. 5 Å); fitting of atomic data from X-ray crystallography and homology modelling led to a pseudo-atomic model of the complex. The core complex (LH1-RC) of Rhodobacter veldkampii is a membrane complex of 320 kDa. Its structure and stoichiometry were also unkown. An original approach of 3D image processing was applied because of its small size, leading to a cryoEM volume at 12 Å resolution, with partial fitting of available atomic data
Nota, Matteo. « Modélisation du laser à iode et oxygène chimique : élargissement collisionnel de transitions hyperfines de l'iode atomique et exploration de la flamme de dissociation de l'iode moléculaire par l'oxygène singulet ». Lyon 1, 1990. http://www.theses.fr/1990LYO10030.
Texte intégralChesneau, Erwan. « Développement d'une nouvelle approche pour la modélisation structurale de verres boratés : combiner Résonance Magnétique Nucléaire (RMN) et Dynamique Moléculaire ». Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLV058/document.
Texte intégralGlasses are materials used in many fields. However, their structures still not well known because of the lack of long range order, making it difficult to extract the structural information of these materials. It is accepted that the glassy network is made of many elementary unit chains, being boron triangles and tetrahedron in the case of borate glasses. Nuclear magnetic resonance (NMR) has proven to be a vital characterization technique for the glasses study. It allows the measurement of proportion of each unit. The determination of the structural resolution of glasses remains a major scientific challenge for understanding of the relationship between the glass properties and it elemental compositions. This thesis aims to develop new NMR approach combining 1D, 2D and oxygen-17 NMR with DFT-GIPAW calculations on numerical models in order to characterize the intermediate ranger order NMR fingerprint. The first study is on sodium borate glasses. It highlighted that only ab-initio molecular dynamics (MD) can reproduce the boron rings, which have been confirmed by the NMR data, taking into account of the fine NMR parameters distributions effects. The second study is on aluminoborate glasses. Unlike the previous, the computed MD structures are not in agreement with NMR data. Thereby, a diferente stuctural simulation is applied. Refined models have been determined by Reverse Monte Carlo by constraining few experimental NMR data. This method allows to significantly improve the agreement between sumulated models and the experiment
Castanié, Fabien. « APPROCHES NUMÉRIQUE ET THÉORIQUE DU MICROSCOPE À FORCE ATOMIQUE : INTERACTION, DYNAMIQUE ET IMAGERIE ». Phd thesis, Université Paul Sabatier - Toulouse III, 2012. http://tel.archives-ouvertes.fr/tel-00788143.
Texte intégralDurrieu, Marie-Pierre. « Etude par modélisation moléculaire de la stabilité et de la dynamique du complexe SNARE impliqué dans la fusion membranaire ». Paris 6, 2008. http://www.theses.fr/2008PA066040.
Texte intégralThe SNARE complex is involved in intracellular membrane fusion : its assembly from proteins bound to vesicles (v-SNAREs) and to the target membrane (t-SNAREs) may allow to overcome the repulsion between the two membranes. Atomistic molecular dynamics simulations were performed on the four-helix bundle constituting the soluble core domain of the neuronal SNARE complex. These simulations highlight the extreme stability of the bundle. A detailed structural analysis, taking into account the hydrophobic layer organization, reveals a dense network of salt bridges and hydrogen bonds maintaining the complex. Our results, which are in very good agreement with experimental structural data, shed new light on the interpretation of experimental results. The insertion of the v-SNARE transmembrane domain into the vesicular membrane was then studied by coarse-grained simulations. Our results contribute to the debate concerning the burying of the v-SNARE juxtamembrane region. Our simulations indicate three different insertion topologies, among which the two profiles obtained by Shin et al. In their EPR studies
Barthelemy, Mathieu. « Modélisation du transfert radiatif dans les atmosphères de Jupiter et Saturne : application à l'étude des chevauchements des raies Lyman α, β et γ de l'hydrogène atomique avec des raies des systèmes de Lyman et Werner de l'hydrogène moléculaire ». Université Joseph Fourier (Grenoble), 2003. http://www.theses.fr/2003GRE10178.
Texte intégralMilia, Valentin. « Couplage de modèles de chimie quantique et d'algorithmes haute performance pour l'exploration globale du paysage énergétique de systèmes atomiques et moléculaires ». Electronic Thesis or Diss., Université de Toulouse (2023-....), 2024. http://www.theses.fr/2024TLSEP095.
Texte intégralThe primary aim of this thesis is to develop efficient methods for characterizing molecular conformations at a quantum level. Various methods devoted to the computation of molecular potential energy are reviewed, as well as the most popular potential energy surfaces (PES) global exploration schemes. In this context, a key contribution of this thesis is the coupling of the robotics-inspired Iterative Global exploration and LOcal Optimization (IGLOO) method, implemented in the MoMA software, with the quantum Density-Functional based Tight-Binding (DFTB) potential, implemented in the deMonNano software. The IGLOO algorithm integrates the motion planning Rapidly-exploring Random Trees (RRT) algorithm with local optimization and structural filtering. A proof of concept has been done through the identification of low-energy conformations of the alanine dipeptide.The IGLOO/DFTB coupling has been applied to the mapping of the PES of three close-sized molecules of the phthalate family (dibutyl phthalate DBP, benzyl butyl phthalate BBP and di-2-ethylhexyl phthalate DEHP), providing detailed insights into their different conformational landscapes. Various geometrical descriptors have been used to analyze their structure-energy relationships. Coulomb interactions, steric hindrance, and dispersive interactions have been found to drive the geometric properties and a strong correlation has been evidenced between the two dihedral angles describing the side-chains orientation of the phthalate molecules. The results demonstrate the method's capability to identify low-energy minima without prior knowledge of the PES.Furthermore, an innovative algorithm for the large-scale generation of molecular structures, including a conformational variety, is presented. It combines molecular graph generation with atom or fragment addition techniques. It is applied to provide an extensive database of 3D structures of hydrogenated amorphous carbon (a-CH) molecules. The analysis of the database generated in this study provides a comprehensive understanding of the relationship between the geometrical and electronic descriptors of a-C:H structures. These properties are compared with those of compact Polycyclic Aromatic Hydrocarbons and linear chains, representing limit cases.Finally, a review is given on methods aiming at identifying saddle points and transition paths between low-energy conformations on the PES. A first step toward the identification of transition paths between low-energy conformations using a motion planning algorithm, known as Transition-based Rapidly-exploring Random Trees (T-RRT), is presented. A similarity measure, designated as the Symmetrized Segment-Path Distance (SSPD), is used to compare the generated trajectories. Subsequently, a clustering technique, namely the Hierarchical Clustering Analysis (HCA), is employed to group similar trajectories in order to identify the common pathways, thereby providing valuable insights into the dynamics of conformational changes. The methodology has been successfully applied to the identification of low-energy paths between two minima of the alanine dipeptide PES.Overall, the research presents significant advancements in the exploration of complex molecular PES at a quantum level including (i) the IGLOO/DFTB coupling (ii) a novel algorithm for 3D structure generation of large-scale molecules and (iii) an original scheme allowing for the identification of multiple transition paths. Correlations between the structural, energetic and electronic properties have been evidenced for the polluting phthalate molecules and astrophysically relevant hydrogenated amorphous carbon (a-CH) molecules. These contributions pave the way for future research, aiming to extend these methods to larger and more complex systems
Livres sur le sujet "Modélisation atomique et moléculaire"
Bertin, D. Physique - chimie, tome 1. Structure atomique et moléculaire. Robert Atlani, 1998.
Trouver le texte intégralPattou, Denis. Modélisation moléculaire assistée par ordinateur : Étude et réalisation du logiciel mold. 1986.
Trouver le texte intégralSmall Systems and Fundamentals of Thermodynamics. Taylor & Francis Group, 2018.
Trouver le texte intégralTovbin, Yu K. Small Systems and Fundamentals of Thermodynamics. Taylor & Francis Group, 2018.
Trouver le texte intégralChapitres de livres sur le sujet "Modélisation atomique et moléculaire"
DI MATTEO, Paola. « Notre galaxie, la Voie lactée ». Dans Galaxies, 59–113. ISTE Group, 2021. http://dx.doi.org/10.51926/iste.9012.ch2.
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