330 research outputs found
A cross-country study on female leadership: women in executive positions
No full textAuthor Carolin Fabienne BeaaMasterarbeit Johannes Kepler Universität Linz 2024Arbeit auf den öffentlichen PCs in den Bibliotheken der JKU+Medizin abrufba
Signataires "Il est temps de ne pas reprendre" _ 7
No full textListe des signataires de la tribune "Il est temps de ne pas reprendre" parue le 7 mai 2020 dans le quotidien Le Monde (plus de 3500 signataires). Début 1 2 3 4 5 6 7 8 9 ... Fin Nom Pays Fonction mathias Rapacioli France Chargé de recherche CNRS Fabienne BESSAC France Enseignant-chercheur Isabelle Danic France maître de conférences Thomas Nouvion France Adjoint Technique de Recherche et de Formation Laurent Rollet Frace Historien des sciences Noel Kram France Chomeur A..
Etude théorique de gros systèmes (analyse de liaison et modélisation)
No full textTOULOUSE3-BU Sciences (315552104) / SudocSudocFranceF
De la molécule au solide - Simulations à l'échelle atomique pour l'étude de l'interaction de pesticides avec un sol
No full textMon parcours scientique m'a permis de travailler sur des problèmes très divers. Ainsi pour apporter des réponses, j'ai utilisé un panel de méthodes de la chimie théorique allant des méthodes paramétrées à des méthodes ab initio, des méthodes SCF à des méthodes corrélées, des méthodes monodéterminantales à des méthodes multidéterminantales, des méthodes statiques à des méthodes dynamiques. Les études menées concernent des systèmes en phase gazeuse comme en phase condensée. La complexité était parfois telle qu'elle a conduit à de nouveaux développements méthodologiques et à des reconversions thématiques. Notamment, les projets concernant le devenir des pesticides dans un sol ont nécessité de se former aux calculs périodiques et à la dynamique moléculaire
La lecture de romans policiers : une activité cognitive
No full textSoldini, Fabienne - Reading detective stories, a cognitive activity.
The reader of a whodunit competes with the author but cooperates as well. Confronting the results of the analysis of a corpus of detective stories and of flesh-and-blood readers allowed us to build reading up into a cognitive activity. To make the story come to life and participate in the game, the reader must carry out a series of cognitive acts such as inventing hypotheses, to which one must add the adequate modes and forms of reasoning stemming from natural logic.La lecture de romans policiers à énigme s'inscrit dans un rapport de compétition auteur-lecteur, qui est aussi un rapport de coopération. La confrontation entre les résultats d'analyse d'un corpus de romans à énigme et des lecteurs réels ont permis de construire la lecture en tant qu'activité cognitive. Le lecteur pour actualiser le récit et participer au jeu doit effectuer un ensemble d'opérations cognitives telles la construction de topics et d'hypothèses, auxquelles s'ajoutent des modes et des formes de raisonnement adaptées issues de la logique naturelle.Soldini Fabienne. La lecture de romans policiers : une activité cognitive. In: Langage et société, n°76, 1996. pp. 75-103
Pesticide interaction with environmentally important cations: A theoretical study of atrazine
No full textInternational audienceThe 2-chloro-1,3,5-triazine-4,6-diamine denoted AtraMod thereafter was used as a model of the atrazine pesticide molecule. AtraMod complexes with Na+ and Ca2+, two soil abundant cations, have been studied by means of Hartree-Fock, density functional theory (B3LYP), Møller-Plesset perturbation theory (MP2) and coupled cluster theory (CCSD(T)). The order of stability of the three types of complexes is the same whatever the computational level but depends on the cation. Finally, the complexation energy is strongly overestimated with B3LYP using a large basis set, all the more in the case of Ca2+. The MP2 results, in good agreement with the CCSD(T) values, will be considered as the reference. A study of atrazine isomers with Na+ and Ca2+ inspired from the three types of AtraMod complex is also presented. AtraMod is a good model for atrazine with Na+ as it allows to determine unambiguously the relative stability of the three families of isomers. For atrazine-Ca2+, the situation is less obvious as two families of isomers overlap. However, the study of AtraMod-Ca2+ enables to describe correctly the binding site in atrazine isomers. Finally, thermodynamic values (at 298.15 K and 1 atm) have been computed for AtraMod and atrazine complexes at various levels. For a better understanding of the interaction, a Reduced Variational Space Self Consistent Field (RVS SCF) energy decomposition has been performed for each complex with AtraMod and for a selection of isomers for atrazine. The electrostatic contribution is the predominant term of the interaction energy, however the preparation energy (to promote AtraMod from its isolated geometry to the one in the complex) must be considered to recover the right order in complexation energy. In none of the complexes the cation interacts along the dipole moment direction. A multipolar expansion of the electrostatic interaction between a charge (cation) and the AtraMod molecule (dipole, quadrupole and octupole...) has to be used to model the electrostatic contribution
Pesticide interaction with environmentally important cations: A theoretical study of atrazine in interaction with two Ca2+ cations
No full textInternational audienceThe atrazine, 2-chloro-N-4-ethyl-N-6-isopropyl-1,3,5-triazine-4,6-diamine, is a pesticide molecule with an herbicide effect. In order to evaluate the behavior of pesticides in soils, we intend to model the soil surface by its mineral part. We then have to complex the atrazine molecule on a surface substituted by two Ca2+ cations. This atrazine-(Ca2+)(2) study is the starting point of a challenging work on atrazine in soils. Lots of different isomers has been investigated on the potential energy surface for atrazine-(Ca2+)(2) complexes at the B3LYP/6-31G* level. The order of stability of these different structures has been rationalized analyzing the interaction with both alkyl side chains and the pyramidalization of the nitrogen bearing those chains. Moreover for a better understanding of the interaction, a Reduced Variational Space Self Consistent Field (RVS SCF) interaction energy decomposition has been performed at the HF/6-31G*//B3LYP/6-31G* level for four complexes, three of them have the lowest relative energies of all calculated isomers. For these isomers, the percentages of electrostatic, polarization and charge transfer contributions are of the same order of magnitude as in atrazine-Ca2+ isomers. However, the Ca2+-Ca2+ energy is important to consider and leads to repulsive complexation energy. In order to go further on the analysis, thermodynamic values (at 298.15 K and 1 atm) have been computed for atrazine-(Ca2+)(2) complexes at B3LYP level with two different bases: 6-31G* and 6-311+G(2d,2p). The complexation enthalpy is of the same order of magnitude as complexation energy at both levels. The complexation free energy order is slightly different and can be explained based on vibrational entropic considerations. Finally, the interaction of atrazine-(Ca2+)(2) complexes with clay surfaces should lead to attractive complexation energy due to large dispersive effect
Theoretical study of large systems : bonding analysis and modelling
No full textL'objectif de cette thèse était de travailler sur les groupements phosphines
afin de modéliser ces groupements par des pseudopotentiels de groupe (EGP).
Après un court exposé des principales théories et approximations de la
chimie quantique, nous exposons la méthode des pseudopotentiels de groupe
à travers l'exemple de l'extraction d'un pseudopotentiel pour le
groupe carbonyle.
Dans un deuxième temps, nous rapportons les études et travaux préliminaires à l'utilisation
des pseudopotentiels de groupe pour traiter la frontière entre région QM et
région MM dans les méthodes hybrides. La méthode ONIOM et un pseudopotentiel
de SiH3 ont été choisis pour
réaliser les premiers tests.
Ensuite, nous donnons une introduction aux méthodes de partition de l'énergie
d'interaction. Cette introduction se base sur un exemple d'utilisation
de ces méthodes pour apporter une réponse au problème de l'acidité de Lewis
du trihalogénure de bore BF3 plus faible que celle de BCl3 par
rapport aux bases fortes comme NH3.
Après cela, nous exposons l'essentiel des résultats
de décomposition de l'énergie de différents composés contenant
du phosphore. D'abord, nous comparons les groupements
amines et phosphines dans divers complexes donneur-accepteur : des complexes de bore
et d'aluminium, des complexes des métaux Cr, Mo et W.
Enfin, le chapitre 6 traite de molécules au sein desquelles les éléments
P, As, Sb et Bi du groupe 15 ont un mode de liaison inhabituel avec
plusieurs fragments métalliques de chrome.
La conclusion reprend les résultats originaux obtenus avant de présenter
les développements futurs.The aim of this Phd work was to get an insight into phosphine groups in order
to model them by Effective Group Potentials (EGP).
After a concise report of the main approximations and theories of quantum
chemistry, the design of a pseudopotential for the carbonyl group is carried out.
This particular case helps to explain the EGP method.
Following this a preliminary overview of the hybrid methods is shown. Subsequently
the possibility of using pseudopotentials to treat the frontier between
QM and MM regions working with hybrid methods is investigated.
The ONIOM method and the pseudopotential replacing SiH3 are chosen
to carry out the first tests.
Next there is an introduction for energy partition analysis. The usefulness of
this kind of method in attempting to find out why the trihalide boron
compound BF3 is a weaker Lewis acid than BCl3 with respect to
strong Lewis bases as NH3 is illustrated.
Afterwards the results using energy decompositions on various compounds
containing phosphorus is detailed. The amine and phosphine groups
in different donor-acceptor complexes (metallic complexes or complexes containing
boron and aluminum) are detailed.
The final chapter deals with the molecules in which the elements P, As, Sb
and Bi of group 15 are bonded to chromium metallic fragments in an unusual way.
The conclusion details the original results of this work before revealing
possible developments
Re-writing the Colonial River: Fabienne Bayet-Charlton’s Watershed (2005) and Murray River narratives
No full textThe Murray River, which runs through South-eastern Australia, represents a watery zone of fluidity and flux which has produced multiple creation stories. Settler invasion resulted in violence at the river, and the extent of this genocide is only now being clearly documented. Indigenous author Fabienne Bayet-Charlton’s novel Watershed (2005) is set in “Sturtspond”, an irrigation settlement which was founded on the Murray. Protagonist Eve Marconi, a former champion swimmer whose son has drowned in the river, enters a spiral of alcoholism while her husband battles encroaching salinity on their farm. Water plays a major part in the novel – as river water, pool water and the desire for rain expressed by a naked rain dance. The centring of female experience and a subtle questioning of masculinist, industrialised approaches to water announces a reclamation from the dominant narratives that have pervasively shaped Murray River imaginaries in postcolonial Australia
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