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

Does OPEC still exist as a cartel? An empirical investigation

The aim of this paper is to determine if OPEC acts as a cartel by testing whether the production decisions of the different countries are coordinated and if they have an influence on oil prices. Relying on cointegration and causality tests in both time series and panel settings, our findings show that the OPEC influence has evolved through time, following the changes in the oil pricing system. While the influence of OPEC is found to be important just after the counter-oil shock, our results show that OPEC is price taker on the majority of the considered sub-periods. Finally, by dividing OPEC between savers and spenders, we show that it acts as a cartel mainly with a subgroup of its members.Oil prices, oil production, OPEC, cartel, cointegration, causality.

Contribution à l'étude de la géométrie alaire du genre "Calopteryx" (Odonates)

En aquest treball s'ha investigat, la funció de la corba alar tenint com a base la utilització dels punts tangents i perpendiculars que coincideixen amb l'anatomia i els àpexs alars. El contorn alar de Calopteryx ha estat comparat amb una el•lipsi pròpiament dita. La conclusió que se n'ha tret és que la coincidència és molt feble. Hi ha una certa variabilitat de les corbes en funció del sexe i de les espècies al gènere Calopteryx, i el màxim de curvatura correspon a Calopteryx virgo. Gràcies també a aquest mètode, s'obté una classificació que permet d'agrupar mascles i femelles de les tres espècies del gènere. L'interès d'aquestes investigacions està en el fet que es poden aplicar aquestes formules a tots els Odonats. Aquest tipus de geometria permet de comparar el desplaçament de l'àpex posterior en la sèrie dels Odonats, el qual desplaçament va molt lligat amb el valor funcional propi de cada espècie. L'estudi de la morfologia sota aquest punt de vista permet de posar en evidència els fenòmens d'eixamplement, aprimament, rectangularització i triangularització alar. A través de les diverses famílies de Zigbpters és possible de constatar una clara orientació cap a la rectangularització, cosa que es particularment visible en el cas de Lestes i Agron. En el cas dels Anisòpters, trobem a l'ala anterior una rectangularització que és reflex d'una adaptació a un vol extremadament ràpid. En el cas de l'ala posterior, hi ha una tendència a la triangularització. En els Anisozigopters es dóna una posició geomètrica intermedia. En el pla sistemàtic, els caràcters compostos coincideixen amb els de la geometria alar, tal com evidenciem en els anisòpters Gomphidae i Chlorogomphidae. SELYS-LONGCHAMPS (1889) considerava Palaeophlebia superstes un Calopterygidae, la qual cosa confirma els valors geomètrics trobats i remarca una certa unitat entre tots dos subordres. S'ha assenyalat també l'arcaisme als Gomphidae, i la geometria alar torna a accentuar les opinions precedents. Gràcies a aquests caràcters, podem donar una interpretació de les relacions entre els Odonats. L'arquitectura alar que varia des dels Zigbpters als Anisbpters, i que conserva certs caràcters intermedis dels Anisozigòpters i els Gònfids, denota una tendència evolutiva morfològica en estreta relació amb el valor funcional de les ales. Les ales que bateguen lentament són del tipus de nansa i caracteritzen els insectes més arcaics. Els Anisòpters tenen una certa tendència a la triangularització i són adaptats a la velocitat. La presència d'una arquitectura de tipus arcaic en certs neuròpters (Myrmeleo, Ascalaphus, Hemerobius) i protomecòpters (Notiothaumidae) prova les relacions evidents entre l'activitat funcional i la morfologia alar. Els Calopterygidae representen, per a nosaltres, el grup que conté els valors morfològics més generals als Odonats, que es palesen particularment per la geometria alar. Els punts capitals que acabem d'examinar posen l'accent sobre la importància d'una «geometria comparada» que ens doni alguns mitjans eficaços de mesures morfològiques i funcionals

« 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

Keratiidi-ihtüoosi-kurtuse sündroomi (KID) keratiidi uus ravivõimalus – haigusjuhu kirjeldus

Keratiidi-ihtüoosi-kurtuse sündroom ehk KID-sündoom (ingl keratitis-ichtyosisdeafness syndrome) on haruldane kaasasündinud ektodermaalne häire, mida iseloomustab nägemist ohustav sarvkesta epiteeli defektidest põhjustatud haavandumine ning vaskularisatsioon, kurtus ning erineva raskusastmega ihtüoos. Haigus võib juba varases lapseeas ohustada nägemist ning koos kuulmislangusega põhjustada olulise arengumahajäämuse. Spetsiifilist ravi KID-sündroomile ei ole, seetõttu on patsiendi multidistsiplinaarne käsitlus sümptomaatilise ravi määramise eesmärgil möödapääsmatu. Artiklis on esitatud KID-sündroomi keratiidi seni kirjeldamata ravivõimalus maatriksi regeneratsiooniteraapia ühenditega (ingl ReGeneraTing Agent, RGTA) ühe haigusjuhu näitel. Maatriksi regeneratsiooniteraapia ühendid on suhteliselt uus rühm ravimeid, mida kasutatakse eeskätt krooniliste sarvkestahaavandite raviks ning mis ideaalsel juhul viib kudede täieliku taastumiseni. Eesti Arst 2018; 97(8):433–43