Literatura académica sobre el tema "Théorie de la fonctionnelle de la densité classique"
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Artículos de revistas sobre el tema "Théorie de la fonctionnelle de la densité classique"
Bourass, Mohamed y Mohammed Bouachrine. "Étude structurale des systèmes dissymétriques de structure D-π-A à base de thiénopyrazine destinés aux cellules solaires organiques de type « bulk heterojunction » (BHJ)". Canadian Journal of Chemistry 97, n.º 10 (octubre de 2019): 745–55. http://dx.doi.org/10.1139/cjc-2019-0053.
Texto completoPavlov, Rossen L., Yavor I. Delchev, Alexander I. Kuleff y Jean Maruani. "Théorie de la fonctionnelle de la densité avec spin. VIII. Équation d'Euler-Lagrange pour f(r)". Comptes Rendus de l'Académie des Sciences - Series IIB - Mechanics-Physics-Chemistry-Astronomy 325, n.º 12 (diciembre de 1997): 719–26. http://dx.doi.org/10.1016/s1251-8069(97)82337-8.
Texto completoMatar, Samir F. y Valérie Paul-Boncour. "Étude ab initio des structures électroniques et magnétiques des systèmes YFe 2 et YFe 2 H 3 au sein de la théorie de la fonctionnelle de la densité (DFT)". Comptes Rendus de l'Académie des Sciences - Series IIC - Chemistry 3, n.º 1 (marzo de 2000): 27–33. http://dx.doi.org/10.1016/s1387-1609(00)00108-0.
Texto completoLucena, Lucas Ruas de. "Une nouvelle perspective sur la densité du courant". Revista Científica Multidisciplinar Núcleo do Conhecimento, 13 de agosto de 2020, 151–67. http://dx.doi.org/10.32749/nucleodoconhecimento.com.br/fisica-fr/densite-de-chaine.
Texto completoTesis sobre el tema "Théorie de la fonctionnelle de la densité classique"
Jeanmairet, Guillaume. "Une théorie de la fonctionnelle de la densité moléculaire pour la solvatation dans l'eau". Phd thesis, Université Pierre et Marie Curie - Paris VI, 2014. http://tel.archives-ouvertes.fr/tel-01067993.
Texto completoDing, Lu. "Théorie de la fonctionnelle de la densité moléculaire sous l’approximation du fluide de référence homogène". Thesis, Université Paris-Saclay (ComUE), 2017. http://www.theses.fr/2017SACLV004/document.
Texto completoSolvation properties play an important role in chemical and bio-chemical issues. The molecular density functional theory (MDFT) is one of the frontier numerical methods to evaluate these properties, in which the solvation free energy functional is minimized for an arbitrary solute in a periodic cubic solvent box. In this thesis, we work on the evaluation of the excess term of the free energy functional under the homogeneous reference fluid (HRF) approximation, which is equivalent to hypernetted-chain (HNC) approximation in integral equation theory. Two algorithms are proposed: the first one is an extension of a previously implemented algorithm, which makes it possible to handle full 3D molecular solvent (depending on three Euler angles) instead of linear solvent (depending on two angles); the other one is a new algorithm that integrates the molecular Ornstein-Zernike (OZ) equation treatment of angular convolution into MDFT, which in fact expands the solvent density and the functional gradient on generalized spherical harmonics (GSHs). It is shown that the new algorithm is much more rapid than the previous one. Both algorithms are suitable for arbitrary three-dimensional solute in liquid water, and are able to predict the solvation free energy and structure of ions and molecules
Houssein, Mohamed Mohamed. "Développement d’une méthode ultra-efficace pour le calcul de la solvatation du CO₂ supercritique". Electronic Thesis or Diss., Université de Lorraine, 2024. http://www.theses.fr/2024LORR0110.
Texto completoClimate change issues drive the search for more environmentally friendly solvents. Supercritical CO₂ (scCO₂) is a promising candidate due to its non-toxicity and ease of recycling, despite its low solvation power for polar solutes. It is already used in industrial chemical processes such as separation and extraction. Moreover, solvation properties can be adjusted by pressure variations. To better understand the correlation between pressure variations and the solvation power of scCO₂, it is essential to have an efficient tool to predict solvation properties under different thermodynamic conditions and in the presence of various solutes. For this, we turn to molecular density functional theory (MDFT), which offers a promising alternative by combining precise microscopic modeling with ultra-fast calculations (100,000 times faster than molecular dynamics). In the homogeneous reference approach, the MDFT functional is divided into four parts: the ideal part, the external solute/solvent interaction, the homogenous solvent/solvent interaction and the bridge term. The homogenous solvent/solvent interaction requires the direct correlation functions of the bulk solvent, which can be calculated from either expensive MD simulations or fast but approximate molecular integral equation theories. Different approximations exist for the bridge term, which can also be parametrized from the thermodynamic properties of the pure solvent. In this work, we first investigated the exact direct correlation functions of scCO₂ obtained from MD and those from the simplest molecular integral equations, the hypernetted-chain (HNC) approximation. We also fit two standard bridge terms using the equation of state of CO₂ obtained from MD. Next, we determine the solvation properties for atomic and molecular solutes using MDFT, fed by MD simulations for a particular thermodynamic condition. Simultaneously, we conduct MD simulations to test the validity of our results. Finally, we explore other thermodynamic conditions to determine the free energy of solvation of a CO₂ solute in scCO₂ (i.e., the chemical potential) using MDFT, fed either by MD or HNC. We successfully determine solvation properties in a few minutes with accuracy comparable to MD simulations
Barrat, Jean-Louis. "Structure et cristallisation de liquides simples et de mélanges". Paris 6, 1987. http://www.theses.fr/1987PA066249.
Texto completoNour, Zalfa. "Modélisation de l'adsorption des molécules à fort impact sur l'environnement et la santé dans des matériaux nanoporeux en couplant des approches quantiques et classiques". Thesis, Montpellier, Ecole nationale supérieure de chimie, 2011. http://www.theses.fr/2011ENCM0001/document.
Texto completoCO adsorption in CuI and Na+ exchanged faujasite has been modeled by mean of quantum (DFT) and classical (Monte Carlo) approaches. By mean of the DFT calculations, faujasite potential energy surface has been explored. Different types of CO interactions with the cations have been highlighted, for each one of them CO adsorption effects on the structural and energetic parameters have been analyzed, and calculations of the CO stretching frequency have been performed. Thanks to our calculated values, a new attribution of CO adsorption spectra in CuY and NaY has been established. On another side, by mean of Monte Carlo simulations in the Grand Canonical ensemble, faujasite adsorption properties regarding CO (isotherms and enthalpies) have been modeled, and the CO adsorption mechanism has been established at the microscopic level. The implementation of these simulations has required the derivation of a new force field describing the CO/faujasite and CO/CO interactions
Kenoufi, Abdelouahab. "Groupe de renormalisation et théorie de la fonctionnelle de densité". Université Louis Pasteur (Strasbourg) (1971-2008), 2004. https://publication-theses.unistra.fr/public/theses_doctorat/2004/KENOUFI_Abdelouahab_2004.pdf.
Texto completoSulzer, David. "Modélisation des interactions faibles en théorie de la fonctionnelle de la densité". Phd thesis, Université de Strasbourg, 2012. http://tel.archives-ouvertes.fr/tel-00945896.
Texto completoLopez-Sandoval, Roman. "Théorie de la fonctionnelle de la matrice densité pour les hamiltoniens modèles". Toulouse 3, 2000. http://www.theses.fr/2000TOU30180.
Texto completoPaquier, Julien. "Théorie de la fonctionnelle de la densité relativiste à séparation de portée". Thesis, Sorbonne université, 2020. http://www.theses.fr/2020SORUS059.
Texto completoThis PhD thesis constitutes a contribution to the relativistic extension of the range-separated density functional theory scheme, by combining a relativistic four-component wave function calculation for the long-range contribution with a complementary relativistic short-range exchange-correlation density functional based on the no-pair Dirac-Coulomb or Dirac-Coulomb-Breit Hamiltonian. We have studied properties of the relativistic homogeneous electron gas in the no-pair approximation to develop relativistic short-range exchange-correlation density functionals at the local density approximation (LDA) level. We have implemented a four-component range-separated density functional code as a plugin in the software QUANTUM PACKAGE 2.0 to test these functionals. We have extended the relativistic short-range exchange density functional to the generalized-gradient approximation (GGA) level. Finally, we have pointed out the important role of the on-top exchange pair density in the correct evaluation of the exchange energy at very short-range
Cordova, Lozano Felipe. "Photochimie à partir de la théorie de la fonctionnelle de la densité". Université Joseph Fourier (Grenoble), 2007. http://www.theses.fr/2007GRE10156.
Texto completoQuantum chemical methods are today important tools for predictions of electronic structure and energetics of molecules, for providing the interpretation of ail kinds of spectroscopic experiments, and as a conceptual model of fundamental importance for the understanding of chemical reaction mechanisms in certain processes. Ln the sa me sense, photochemistry has been considered an important subject in chemistry. At the present time thanks to the development of theoretical methodologies for analyzing both ground and excited states would seem possible to have inexpensive alternatives to better understand or modelling photochemical process. Ln this manner Density-Functional Theory (DFT) has emerged as the method of choice for the ground state for the solution of many chemical problems due to principally to its applicability and accuracy. For excited states, time-dependent DFT (TDDFT), which is an extension of DFT has become one of the most prominent and most widely used approaches for the calculation of excited-state properties of molecular systems, for example, excitation energies, oscillator strengths, and excited-state geometries. However, the widespread standard computational methods have inherent drawbacks that seriously limit their usefulness. This is the subject of this thesis, to evaluate the implementation, applicability and validity of TDDFT using different approximations and in different situations
Capítulos de libros sobre el tema "Théorie de la fonctionnelle de la densité classique"
LUISIER, Mathieu, Cedric KLINKERT, Sara FIORE, Jonathan BACKMAN, Youseung LEE, Christian STIEGER y Áron SZABÓ. "Transistors à effet de champ basés sur des matériaux 2D : perspective de modélisation". En Au-delà du CMOS, 37–81. ISTE Group, 2024. http://dx.doi.org/10.51926/iste.9127.ch2.
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