Search results for "Potential"
showing 10 items of 3348 documents
Stabilized Naked Sub-nanometric Cu Clusters within a Polymeric Film Catalyze C-N, C-C, C-O, C-S, and C-P Bond-Forming Reactions
2015
[EN] Sub-nanometric Cu clusters formed by endogenous reduction of Cu salts and Cu nanoparticles are active and selective catalysts for C−N, C−C, C−O, C−S, and C−P bond-forming reactions. Sub-nanometric Cu clusters have also been generated within a polymeric film and stored with full stability for months. In this way, they are ready to be used on demand and maintain high activity (TONs up to 104 ) and selectivity for the above reactions. A potential mechanism for the formation of the sub-nanometric clusters and their electronic nature is presented.
H-He collision-induced satellite in the Lyman alpha profile of DBA white dwarf stars
2020
The spectra of helium-dominated white dwarf stars with hydrogen in their atmosphere present a distinctive broad feature centered around 1160~\AA\/ in the blue wing of the Lyman-$\alpha$ line. It is extremely apparent in WD 1425+540 recently observed with HST COS. With new theoretical line profiles based on ab initio atomic interaction potentials we show that this feature is a signature of a collision-induced satellite due to an asymptotically forbidden transition. This quasi-molecular spectral satellite is crucial to understanding the asymmetrical shape of Lyman-$\alpha$ seen in this and other white dwarf spectra. Our previous work predicting this absorption feature was limited by molecular…
Les compléments neurophysiologiques du diagnostic
2009
Les recherches presentees mettent en evidence des relations entre anomalies comportementales et cognitives et dysfonctionnements cerebraux sous-jacents a partir de methodes d'exploration electrophysiologique non invasives (electroencephalogramme, potentiels evoques auditifs). Trois types de troubles sont etudies : les troubles du sommeil, l'intolerance au changement et l'exploration visuelle atypique des visages humains. La complementarite des approches cliniques et neurophysiologiques est cruciale aux etapes du diagnostic fonctionnel, de l'intervention therapeutique et educative.
Low temperature rate coefficients of the H + CH+ → C+ + H2 reaction: New potential energy surface and time-independent quantum scattering
2015
The observed abundances of the methylidyne cation, CH(+), in diffuse molecular clouds can be two orders of magnitude higher than the prediction of the standard gas-phase models which, in turn, predict rather well the abundances of neutral CH. It is therefore necessary to investigate all the possible formation and destruction processes of CH(+) in the interstellar medium with the most abundant species H, H2, and e(-). In this work, we address the destruction process of CH(+) by hydrogen abstraction. We report a new calculation of the low temperature rate coefficients for the abstraction reaction, using accurate time-independent quantum scattering and a new high-level ab initio global potenti…
Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X + OH(X-2 Pi) -> OX + H(S-2) reactions where …
2012
International audience; New long-range multipolar coefficients for the X + OH(X-2 Pi) interactions, where X = O(P-3), S(P-3) and N(S-4), are given here. They have been evaluated on the basis or monomer properties of the atoms and OH such as the dipole and quadrupole moments, and the static and dynamic polarizabilities. Each matrix element of the 18 x 18 (8 x 8 for N + OH) quasi-degenerate asymptotic potentials has been built up by means of the perturbation theory up to second order including or not the fine-structure of O, S and OH. The adiabatic potentials, obtained after diagonalization of the full matrix, show many crossings and complex behaviors near the asymptotes. Using the entrance c…
Theoretical study of the NH tautomerism in free base porphyrin
1997
Abstract The NH tautomerism of free base porphyrin is investigated at the semiempirical spin-unrestricted AM1 (UAM1) and ab initio RHF/3-21G levels. The UAM1 method provides delocalized geometries for all stationary structures without imposing any symmetry constraint. RHF/3-21G geometry optimizations have to be performed under symmetry restrictions to ensure that realistic delocalized structures are obtained. Both the semiempirical and the ab initio calculations predict that the interconversion between trans tautomers proceeds in an asynchronous two-step process via intermediate cis tautomers. The cis tautomers are characterized as minima in the potential energy surface and are 8–10 kcal m…
Ab Initio Study on the Mechanism of the Reactions of the Nitrate Radical with Haloalkenes: 1,2-Dichloroethene, 1,1-Dichloroethene, Trichloroethene, …
2000
A general mechanism for the reactions of the NO3 radical with 1,2-dichloroethene, 1,1-dichloroethene, trichloroethene, and tetrachloroethene is proposed from ab initio DFT calculations. The calculated mechanism shows three main parallel reaction pathways. For the systems where the two carbon atoms are differently substituted, the study includes both the attacks with Markownikoff and contra-Markownikoff orientation. The first reaction pathway leads to the formation of an epoxide along with the NO2 radical, the second one to the formation of carbonyl compounds, and the third one leads, through the cleavage of the C−C bond, to the formation of carbonyl compounds with a lower number of carbon a…
Additional insights on the ecology of the relic tree Zelkova sicula di Pasquale, Garfì et Quézel (Ulmaceae) after the finding of a new population
2011
Abstract In early autumn 2009 a new population of Zelkova sicula, a very threatened tree species endemic to Sicily, has been found some 17 km east from the first and unique population previously known. The abiotic (slope, rock and stone outcrop cover, environmental stress, etc.) and biotic (plant species composition, vegetation mean height, total cover, etc.) features of 30 plots selected within the two populations were investigated in order to contribute at clarifying the actual and potential eco-geographic range of this species. Data analysis showed that the floristic differences among the sampled plots mostly relate to the rather high micro-habitat amplitude of the target species and the…
Factors affecting basket catheter detection of real and phantom rotors in the atria: A computational study
2018
[EN] Anatomically based procedures to ablate atrial fibrillation (AF) are often successful in terminating paroxysmal AF. However, the ability to terminate persistent AF remains disappointing. New mechanistic approaches use multiple-electrode basket catheter mapping to localize and target AF drivers in the form of rotors but significant concerns remain about their accuracy. We aimed to evaluate how electrode-endocardium distance, far-field sources and inter-electrode distance affect the accuracy of localizing rotors. Sustained rotor activation of the atria was simulated numerically and mapped using a virtual basket catheter with varying electrode densities placed at different positions withi…
Polypyrrole films functionalized with pendant titanocene dichloride complexes: Ellipsometric study of the electropolymerization process
2007
Electrochemical and ellipsometric methods have been used to study the electropolymerization process of a functionalized monomer, Tc3Py (in which pyrrole is covalently bonded with titanocene dichloride complex) on platinum electrode from a dilute monomer solution in acetonitrile. The deposition has been performed in the potentiodynamic regime. A new method for the acquisition and treatment of ellipsometric data has been proposed which allowed us to analyze the evolution of the film properties at each potential. The model of a single uniform layer was unable to describe the ellipsometric experimental observations with the necessary precision. A proper fitting of the data has been achieved con…