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Статті в журналах з теми "Logiciel de chimie quantique":
Berthier, G. "Problèmes méthodologiques en chimie quantique." Bulletin des Sociétés Chimiques Belges 85, no. 12 (September 1, 2010): 977–84. http://dx.doi.org/10.1002/bscb.19760851208.
Daudel, Raymond. "Le Rôle des Surfaces de Potentiel en Chimie Quantique." Bulletin des Sociétés Chimiques Belges 85, no. 12 (September 1, 2010): 913–23. http://dx.doi.org/10.1002/bscb.19760851201.
André, Jean-Marie. "La chimie quantique : de l'atome d'hydrogène à un nouveau domaine interdisciplinaire." Bulletin de la Classe des sciences 4, no. 7 (1993): 335–46. http://dx.doi.org/10.3406/barb.1993.27476.
Daudey, J. P. "Prix Nobel de chimie 1998, Walter Kohn, John A. Pople, La chimie quantique et la recherche d’une solution introuvable." médecine/sciences 14, no. 11 (1998): 1299. http://dx.doi.org/10.4267/10608/2050.
Martins Costa, M. T. C., D. Rinaldi, and J. L. Rivail. "Chimiste : un poste de travail informatisé pour études structurales utilisant la chimie quantique." Journal de Chimie Physique 86 (1989): 1001–9. http://dx.doi.org/10.1051/jcp/19898601001.
Dulieu, Olivier, and Stefan Willitsch. "Cristaux coulombiens : de la technologie quantique à la chimie proche du zéro absolu." Reflets de la physique, no. 44-45 (July 2015): 91–94. http://dx.doi.org/10.1051/refdp/20154445091.
Charles-Nicolas, O., J. C. Lacroix, and P. C. Lacaze. "Modélisation des potentiels rédox de petites molécules organiques par une méthode de chimie quantique." Journal de Chimie Physique et de Physico-Chimie Biologique 95, no. 6 (June 1998): 1457–60. http://dx.doi.org/10.1051/jcp:1998304.
Margerin, V. "Chimie quantique—de l'atome à la théorie de Hückel B. Vidal, Masson, Paris, 1993. Pages x + 351. F185.00. (Softback) ISBN 2-225-84030-X." Talanta 41, no. 8 (August 1994): 1408. http://dx.doi.org/10.1016/0039-9140(94)80027-8.
BOUCEKKINE, Ghania, and Abdou BOUCEKKINE. "Méthodes de la chimie quantique." Physique Chimie, January 2017. http://dx.doi.org/10.51257/a-v2-af6050.
Gortz, Julia Santana, Salvador Rodrigues Taty, Amanda Alves Fecury, Carla Viana Dendasck, Euzébio de Oliveira, and Claudio Alberto Gellis de Mattos Dias. "Chimie au lycée et Enem: une comparaison des programmes." Revista Científica Multidisciplinar Núcleo do Conhecimento, March 4, 2021, 89–99. http://dx.doi.org/10.32749/nucleodoconhecimento.com.br/education-fr/comparaison-des-programmes.
Дисертації з теми "Logiciel de chimie quantique":
Martins, Costa Marilia Teresa Cadillon. "Chimiste : un ensemble de logiciels de modélisation moléculaire quantique." Nancy 1, 1988. http://www.theses.fr/1988NAN10183.
Mathis, Hervé. "Reconnaissance de formes moléculaires dans les relations structure-activité." Nancy 1, 1992. http://docnum.univ-lorraine.fr/public/SCD_T_1992_0344_MATHIS.pdf.
Berlu, Lilian. "Réalisation d'un logiciel de calcul des intégrales moléculaires impliquées dans le tenseur d'écran magnétique nucléaire sur orbitales atomiques de Slater." Phd thesis, Université Blaise Pascal - Clermont-Ferrand II, 2003. http://tel.archives-ouvertes.fr/tel-00660778.
Yang, Xiaotian. "New transition state optimization and reaction path finding algorithm with reduced internal coordinates." Thesis, Sorbonne université, 2021. http://www.theses.fr/2021SORUS481.
The characteristics of a chemical reaction are largely determined by the molecular structures associated with the reactant, the product, the transition state, and the path connecting them. Therefore, locating the stationary points on the molecular potential surface is the first step towards successful numerical modeling. Mathematically, reactants, products, and reactive intermediates are local minima on the potential energy surface. Two local minima are connected by a stationary point which is a maximum along the reaction path but a minimum in all other directions. This saddle point is called the transition state (TS) between the two local minima. Once all the important stationary points on the potential surface have been located, one can model the whole reaction process, including the mechanism(s) of the reaction and its kinetic and thermodynamic properties (reaction rate, equilibrium constant, exothermicity, etc.. For multistep reactions, the existence of intermediate(s) complicates the reaction mechanism. In addition, there may be multiple possible reaction paths, wherein different intermediate structures connect the same reactants and products. In these complicated scenarios, having a full minimum-energy path showing how reactants and products are connected by various sequences of structures is especially useful, as it provides researchers with atomistic detail about the reaction mechanism. This can be useful, for example, for designing better catalysts. [...]
Cassam-Chenaï, Patrick. "Algebre fermionique et chimie quantique." Paris 6, 1992. http://www.theses.fr/1992PA066078.
Applencourt, Thomas. "Calcul haute performance & chimie quantique." Thesis, Toulouse 3, 2015. http://www.theses.fr/2015TOU30162/document.
This thesis work has two main objectives: 1. To develop and apply original electronic structure methods for quantum chemistry 2. To implement several computational strategies to achieve efficient large-scale computer simulations. In the first part, both the Configuration Interaction (CI) and the Quantum Monte Carlo (QMC) methods used in this work for calculating quantum properties are presented. We then describe more specifically the selected CI approach (so-called CIPSI approach, Configuration Interaction using a Perturbative Selection done Iteratively) that we used for building trial wavefunctions for QMC simulations. As a first application, we present the QMC calculation of the total non-relativistic energies of transition metal atoms of the 3d series. This work, which has required the implementation of Slater type basis functions in our codes, has led to the best values ever published for these atoms. We then present our original implementation of the pseudo-potentials for QMC and discuss the calculation of atomization energies for a benchmark set of 55 organic molecules. The second part is devoted to the Hight Performance Computing (HPC) aspects. The objective is to make possible and/or facilitate the deployment of very large-scale simulations. From the point of view of the developer it includes: The use of original programming paradigms, single-core optimization process, massively parallel calculations on grids (supercomputer and Cloud), development of collaborative tools , etc - and from the user's point of view: Improved code installation, management of the input/output parameters, GUI, interfacing with other codes, etc
Llored, Jean-Pierre. "Chimie, chimie quantique et concept d'émergence : étude d'une mise en relation." Phd thesis, Ecole Polytechnique X, 2013. http://pastel.archives-ouvertes.fr/pastel-00922954.
Turinici, Gabriel. "Contrôle et simulations numériques en chimie quantique." Habilitation à diriger des recherches, Université Pierre et Marie Curie - Paris VI, 2004. http://tel.archives-ouvertes.fr/tel-00377193.
Le, Bris Claude. "Quelques problemes mathematiques en chimie quantique moleculaire." Palaiseau, Ecole polytechnique, 1993. http://www.theses.fr/1993EPXX0017.
Barbaroux, Jean-Marie. "Modèles mathématiques de la chimie quantique atomique & dynamique quantique et spectre multifractal." Habilitation à diriger des recherches, Université de Nantes, 2005. http://tel.archives-ouvertes.fr/tel-00010385.
Книги з теми "Logiciel de chimie quantique":
Vidal, Bernard. Exercices de chimie quantique. Paris: Masson, 1995.
Cancès, Eric, Claude Le Bris, and Yvon Maday. Méthodes mathématiques en chimie quantique Une introduction. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/3-540-37661-5.
Legrand, André P. Pratique de la physique et de la chimie quantiques. Paris: Ellipses, 1997.
Christoffersen, Ralph E. Basic principles and techniques of molecular quantum mechanics. New York: Springer-Verlag, 1989.
n, Trong Anh Nguye. Orbitales frontie res: Manuel pratique. 2nd ed. Les Ulis [France]: EDP Sciences, 2007.
Santamaria, Clément. Toute la physique dans un verre d'eau. Paris: Ellipses, 2005.
Baggott, J. E. The meaning of quantum theory: A guide for students of chemistry and physics. Oxford: Oxford University Press, 1992.
Gerloch, M. Orbitals, terms and states. Chichester [West Sussex]: Wiley, 1986.
Billo, E. Joseph. Excel for chemists: A comprehensive guide. 2nd ed. New York: Wiley-VCH, 2001.
Billo, E. Joseph. Excel for chemists: A comprehensive guide. New York: Wiley-VCH, 1997.
Частини книг з теми "Logiciel de chimie quantique":
"Complément." In Éléments de chimie quantique, 403–6. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c028.
"Compléments." In Éléments de chimie quantique, 66–72. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c009.
"Complément." In Éléments de chimie quantique, 126–28. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c013.
"Préface." In Éléments de chimie quantique, xv—xvi. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c001.
"Avant-propos." In Éléments de chimie quantique, xvii—xx. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c002.
"Avertissement." In Éléments de chimie quantique, xxi—xxii. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c003.
"CHAPITRE 13 Au-delà des approximations usuelles." In Éléments de chimie quantique, 337–60. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c025.
"Compléments." In Éléments de chimie quantique, 156–62. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c015.
"CHAPITRE 1 Résumé de mécanique quantique." In Éléments de chimie quantique, 1–20. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c004.
"CHAPITRE 4 Les atomes à plusieurs électrons." In Éléments de chimie quantique, 73–90. EDP Sciences, 1999. http://dx.doi.org/10.1051/978-2-7598-0270-8.c010.