Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method

DH‐SVPD is a tailored atomic basis set originally developed to enhance the domain of applicability of double‐hybrid density functionals to large molecular systems in weak interactions. In combination with any density functional belonging to this approximation, it provides an accurate estimate of noncovalent interaction energies at the cost of a double‐ζ basis set, without adding a posteriori an empirical dispersion correction. Here, we show that the accuracy/cost ratio observed previously for energy properties can be safely extended to the modeling of structural parameters of small‐ and medium‐sized organic molecules. In particular, we demonstrate that, in combination with the nonempirical PBE‐QIDH double hybrid, DH‐SVPD is competitive with very large quadruple‐ζ basis sets when modeling both covalent and noncovalent structural parameters.E. B. thanks ANR (Agence Nationale de la Recherche) and CGI (Commissariat à l'Investissement d'Avenir) for their financial support of this work through Labex SEAM (Science and Engineering for Advanced Materials and devices) ANR-10-LABX-096, ANR-18-IDEX-0001. The authors acknowledge the GENCI-CINES for HPC resources (Projects A0040810359 and A0060810359). C. A. and I. C. acknowledge ANR (grand E-Storic) for financial support

« Bon », moteur d'action, moteur du discours

In speech production, the use of French particle bon puts in light the representation of steps in the discourse progression. The use of this unit may allow the structuration and validation of a discursive step. Then, what can this particle teach us on the discourse organisation mode ? To answer, we will observe the formal traces of co-structuration discourse process left by the use of bon. We will adopt a functional analysis frame axed on enunciatives and cognitivo-discursives postures investigated by interactants.Dans les échanges langagiers, l'emploi de la particule bon indique la représentation d'étapes dans la progression du discours. L'emploi de cette particule peut permettre de structurer et de valider une étape du discours accomplie et, du même coup, d'en introduire une nouvelle. Que peut alors nous apprendre l'analyse du segment bon sur le mode d'organisation du discours dans l'échange ? Afin de répondre à cette question, nous observerons les traces formelles que laisse le discours de son mode de costructuration au travers d'une petite marque comme bon. Nous mobiliserons à cette fin un cadre d'analyse fonctionnel orienté sur les positionnements énonciatifs et cognitivo-discursifs investis par les sujets dans l'interaction

Corporeality and Thickness: Back on Melissus’ Fragment B9

Melissus’ fragment B9, where he claims that being has no body and no thickness, raises the question of how being can be extended and full and at the same time incorporeal. Most recent interpretations tried to avoid lending to “body” the meaning of “physical body”. My aim in this paper is to reconstruct Melissus’ notion of body, by examining its connection to “thickness”. I show that Melissus meant by “thick” something that has distinct parts and therefore supports in B9 the indivisibility of being. I then indicate that he relied on the contrast between soul and body for his conception of corporeality, by highlighting that by Presocratic thinkers, the soul was considered as “thin” and regarded as something that could be exempt of the division into parts. I conclude that even though Melissus’ notion of incorporeality is very different from the one Plato will develop, he made a huge step toward its conceptualization.Melissus’ fragment B9, where he claims that being has no body and no thickness, raises the question of how being can be extended and full and at the same time incorporeal. Most recent interpretations tried to avoid lending to “body” the meaning of “physical body”. My aim in this paper is to reconstruct Melissus’ notion of body, by examining its connection to “thickness”. I show that Melissus meant by “thick” something that has distinct parts and therefore supports in B9 the indivisibility of being. I then indicate that he relied on the contrast between soul and body for his conception of corporeality, by highlighting that by Presocratic thinkers, the soul was considered as “thin” and regarded as something that could be exempt of the division into parts. I conclude that even though Melissus’ notion of incorporeality is very different from the one Plato will develop, he made a huge step toward its conceptualization

An open question : How to solve efficiently 3D frictional contact problem ?

International audienceIn this talk, we want to discuss possible numerical solution procedures for the following discrete frictional contact problem. We will recall a result for the problem in (1) which ensures that a solution exists [3]. In this framework, we will list several algorithms that have been previously developed for solving the SOCCP (1) mainly based variational inequality and nonsmooth equations reformulations. On one hand, we will show that algorithms based on Newton methods for nonsmooth equations solve quickly the problem when they succeed, but suffer from robustness issues mainly if the matrix H has not full rank. On the other hand, the iterative methods dedicated to solving variational inequalities are quite robust but with an extremely slow rate of convergence. To sum up, as far as we know there is no option that combines time efficiency and robustness. To try to answer to this question, we develop an open collection of discrete frictional contact problems called FCLIB http://fclib.gforge.inria.fr in order to offer a large library of problems to compare algorithms on a fair basis. In this work, this collection is solved with the software Siconos and its component Siconos/Numerics http://siconos.gforge.inria.fr

Pd-H from Pd/C and Triethylamine: Implications in Palladium Catalysed Reactions Involving Amines

International audienceThe palladium hydride-iminium complex generated from Pd/C and triethylamine catalyses the isomerisation of allylic alcohols into carbonyl compounds, and Pd/C catalyses the conjugate reduction of activated double bonds using triethylamine as the source of the two newly incorporated hydrogen atoms via the same complex

Discriminating cognitive processes with eye movements in a decision-making driving task.

An experiment was conducted in a driving simulator to test how eye-movements patterns evolve over time according to the decision-making processes involved in a driving task. Participants had to drive up to crossroads and decide to stop or not. The decision-making task was considered as the succession of two phases associated with cognitive processes: Differentiation (leading to a prior decision) and Consolidation (leading to a final decision). Road signs (Stop, Priority and GiveWay) varied across situations, and the stopping behavior (Go and NoGo) was recorded. Saccade amplitudes and fixation durations were analyzed. Specific patterns were found for each condition in accordance with the associated processes: high visual exploration (larger saccade amplitudes and shorter fixation durations) for the Differentiation phase, and lower visual exploration (smaller saccades and longer fixations) for the Consolidation phase. These results support that eye-movements can provide good indexes of underlying processes occurring during a decision-making task in an everyday context

: Approche écogéographique d'une maladie hydro-dépendante : la schistosomose urogénitale à Madagascar

Article disponible en ligne : http://www.john-libbey-eurotext.fr/fr/revues/sante_pub/ers/e-docs/00/04/13/12/article.phtml [en français]Urogenital schistosomiasis caused by Schistosoma haematobium is endemic to Madagascar and more particularly to the Menabe region (along the west coast). Its transmission involves interactions between society and the environment, with humans both responsible for the disease and its victim. This article aims mainly to show the importance of a global and systemic eco-geographical approach to understanding how waterborne diseases are transmitted. The hydric environment is where humans, mollusks and parasites -- the 3 main participants in disease transmission -- meet. It is thus the ecological center of schistosomiasis\; this ecology can be approached through the concept of risk, defined as the arithmetic product of a hazard and vulnerability. The risk of transmission of bilharzia is defined here as the product of the risk of infestation and the risk of contamination. We also clarify various dimensions of the risk of transmission -- spatiotemporal, cultural and even sacred. Finally, in this interdisciplinary approach to the risk of transmission, the distinction between physical and human geography is pointless\; geography thus regains its fundamental unity.La schistosomose urogénitale à Schisosoma haematobium est endémique à Madagascar et en particulier dans le Menabe (côté ouest). Son système de transmission présente des interactions entre la société et son environnement, où l'homme est aussi bien acteur que victime de la maladie. L'article vise notamment à montrer l'intérêt d'une approche écogéographique, globalis0ante et systémique, pour appréhender le fonctionnement d'une maladie dépendante de la qualité des eaux de surface. Le milieu hydrique, interface où sont en relation les différents acteurs de la transmission (l'homme, le mollusque et le parasite), occupe une place centrale dans l'écologie de la maladie. Cette dernière est abordée au travers du concept de "risque" que nous assimilons au produit arithmétique d'un aléa par une vulnérabilité. Globalement, le risque de transmission de la bilharziose est défini comme le produit du risque d'infestation par le risque de contamination. Par ailleurs, les différentes dimensions du risque de transmission sont mises en évidence, allant de la dimension spatio-temporelle jusqu'aux caractères culturel et sacré du risque. Enfin, dans cette approche transdisciplinaire du risque de transmission, la distinction entre géographie physique et géographie humaine n'a pas lieu d'être ; la géographie retrouve des fondements unitaires