979 resultados para Stynchyn van der Krone.


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The random-phase approximation with exchange (RPAE) is used with a B-spline basis to compute dynamic dipole polarizabilities of noble-gas atoms and several other closed-shell atoms (Be, Mg, Ca, Zn, Sr, Cd, and Ba). From these, values of the van der Waals C6 constants for positronium interactions with these atoms are determined and compared with existing data. After correcting the RPAE polarizabilities to fit the most accurate static polarizability data, our best predictions of C6 for Ps–noble-gas pairs are expected to be accurate to within 1%, and to within a few percent for the alkaline-earth metals. We also used accurate dynamic dipole polarizabilities from the literature to compute the C6 coefficients for the alkali-metal atoms. Implications of increased C6 values for Ps scattering from more polarizable atoms are discussed.

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Epitaxial van der Waals (vdW) heterostructures of organic and layered materials are demonstrated to create high-performance organic electronic devices. High-quality rubrene films with large single-crystalline domains are grown on h-BN dielectric layers via vdW epitaxy. In addition, high carrier mobility comparable to free-standing single-crystal counterparts is achieved by forming interfacial electrical contacts with graphene electrodes.

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Cette thèse est constituée de deux parties : Dans la première partie nous étudions l’existence de solutions périodiques, de periode donnée, et à variations bornées, de l’équation de van der Pol en présence d’impulsions. Nous étudions, en premier, le cas où les impulsions ne dépendent pas de l’état. Ensuite, nous considèrons le cas où les impulsions dépendent de la moyenne de l’état et enfin, nous traitons le cas général où les impulsions dépendent de l’état. La méthode de résolution est basée sur le principe de point fixe de type contraction. Nous nous intéressons ensuite à l’étude d’un problème avec trois points aux limites, associé à certaines équations différentielles impulsives du second ordre. Nous obtenons un premier résultat d’existence de solutions en appliquant le théorème de point fixe de Schaefer. Un deuxième résultat est obtenu en utilisant le théorème de point fixe de Sadovskii. Pour le résultat d’unicité des solutions nous appliquons, enfin, un théorème de point fixe de type contraction. La deuxième partie est consacrée à la justification de la technique de moyennisation dans le cadre des équations différentielles floues. Les conditions sur les données que nous imposons sont moins restrictives que celles de la littérature.

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In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogeneous set of reference interaction energies was computed for the supramolecular complexes constituting the L7 and S12L data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the basis set superposition error and the inclusion of the deformation energies (for the S12L set) have been crucial for obtaining precise DLPNO-CCSD(T)/CBS interaction energies. Among the density functionals evaluated, the double-hybrid revPBE0-DH-NL and B2PLYP-NL with the three-body dispersion correction provide remarkably accurate association energies very close to the chemical accuracy. Overall, the NL van der Waals approach combined with proper density functionals can be seen as an accurate and affordable computational tool for the modeling of large weakly bonded supramolecular systems.

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Mode of access: Internet.