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Joaquín Barroso-Flores Ioan Silaghi-Dumitrescu Petronela M. Petrar Sándor Kunsági-Máté 《Journal of inclusion phenomena and macrocyclic chemistry》2013,75(1-2):39-46
Ab initio calculations at the HF/6-31G(d) level of theory were performed on a series of thiacalix[4]arenes and calix[6]arenes in presence and in absence of monovalent (Li+, Na+ and Cs+) and divalent cations (Ca2+ and Ba2+) respectively, in order to evaluate their particular bonding properties as host systems towards electrically charged species. NBO, as well as NBO deletion calculations were undertaken to evaluate the energy difference in the circular hydrogen bonding at the lower rim once an ion was placed inside the cavity. Disruption of this H-bonded system is dependent on the position of the ion within the guest and not on its ionic ratio. The basis set superposition error and the NBO deletion energy between the host and guest species were calculated in order to assess the interaction energy between them. 相似文献
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Given an optimization problem with a composite of a convex and componentwise increasing function with a convex vector function as objective function, by means of the conjugacy approach based on the perturbation theory, we determine a dual to it. Necessary and sufficient optimality conditions are derived using strong duality. Furthermore, as special case of this problem, we consider a location problem, where the “distances” are measured by gauges of closed convex sets. We prove that the geometric characterization of the set of optimal solutions for this location problem given by Hinojosa and Puerto in a recently published paper can be obtained via the presented dual problem. Finally, the Weber and the minmax location problems with gauges are given as applications. 相似文献
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The present paper is a continuation of [2] where we deal with the duality for a multiobjective fractional optimization problem. The basic idea in [2] consists in attaching an intermediate multiobjective convex optimization problem to the primal fractional problem, using
an approach due to Dinkelbach ([6]), for which we construct then a dual problem expressed in terms of the conjugates of the functions involved. The weak, strong
and converse duality statements for the intermediate problems allow us to give dual characterizations for the efficient solutions
of the initial fractional problem. The aim of this paper is to compare the intermediate dual problem with other similar dual
problems known from the literature. We completely establish the inclusion relations between the image sets of the duals as
well as between the sets of maximal elements of the image sets.
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Alexandre?Ioan?RomoscanuEmail author Mahir?Behar?Sayir Klaus?H?usler Adam?Stewart?Burbidge 《Rheologica Acta》2003,42(5):462-476
In this work an instrument is described which measures the complex shear viscosity of liquids in the kHz frequency range. The instrument is driven electromagnetically and operates in resonant mode. The measurement of the primary data, from which the rheological properties of the fluid sample are inferred, does not include any deflection amplitude measuring step and is purely digital. Models allowing the interpretation of the probe primary data in terms of fluid complex viscosity are presented. The theoretically predicted mechanical behaviour of the probe is compared with the measured one and the rheometric ability of the device is discussed. 相似文献
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