Existence and data dependence of fixed points for multivalued operators on gauge spaces

The purpose of this note is to present some fixed point and data dependence theorems in complete gauge spaces and in hyperconvex metric spaces for the so-called Meir-Keeler multivalued operators and admissible multivalued aα-contractions. Our results extend and generalize several theorems of Espínola and Kirk [R. Espínola, W.A. Kirk, Set-valued contractions and fixed points, Nonlinear Anal. 54 (2003) 485-494] and Rus, Petru?el, and Sînt?m?rian [I.A. Rus, A. Petru?el, A. Sînt?m?rian, Data dependence of the fixed point set of some multivalued weakly Picard operators, Nonlinear Anal. 52 (2003) 1947-1959].     

Atomic fraction around defects associated with nanoparticles in AlCuMg alloys

A positron annihilation spectroscopy analysis method to obtain a quantitative determination of the chemical composition around defects inside nanoparticles is presented here. This methodology is applied to AlCuMg alloys to study the rapid hardening phenomena associated with solute-vacancy aggregation. Coincidence Doppler Broadening (CDB) and lifetime spectroscopy measurements of reference samples of pure elements with and without defects were analyzed to give quantitative information of the average chemical environment around vacancies, i.e. the atomic fraction of the first neighbors of these defects, in the alloys studied. The accuracy and reproducibility of the methodology is confirmed not only by good fits to the experimental data but, in most cases, by the consistency between the mean lifetime values predicted, using the CDB estimation, and the mean lifetime values independently measured. Discrepancies in the methodology are expected when there is poor CDB contrast between elements, i.e. having similar electronic structure (for example, Al and Mg). The criterion for establishing the statistical accuracy of the separation of elements in these special cases is discussed. The methodology can be applied not only to study homogeneous materials as metallic alloys, but also to study the depth profile in thin films.     

Heuristic solution approaches for the maximum minsum dispersion problem

The Maximum Minsum Dispersion Problem (Max-Minsum DP) is a strongly NP-Hard problem that belongs to the family of equitable dispersion problems. When dealing with dispersion, the operations research literature has focused on optimizing efficiency-based objectives while neglecting, for the most part, measures of equity. The most common efficiency-based functions are the sum of the inter-element distances or the minimum inter-element distance. Equitable dispersion problems, on the other hand, attempt to address the balance between efficiency and equity when selecting a subset of elements from a larger set. The objective of the Max-Minsum DP is to maximize the minimum aggregate dispersion among the chosen elements. We develop tabu search and GRASP solution procedures for this problem and compare them against the best in the literature. We also apply LocalSolver, a commercially available black-box optimizer, to compare our results. Our computational experiments show that we are able to establish new benchmarks in the solution of the Max-Minsum DP.     

Intermolecular interactions in electroactive thiol monolayers probed by linear scan voltammetry

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Molecular Hybridization Strategy on the Design,Synthesis, and Structural Characterization of Ferrocene-N-acyl Hydrazones as Immunomodulatory Agents

Immunomodulatory agents are widely used for the treatment of immune-mediated diseases, but the range of side effects of the available drugs makes necessary the search for new immunomodulatory drugs. Here, we investigated the immunomodulatory activity of new ferrocenyl-N-acyl hydrazones derivatives (SintMed(141–156). The evaluated N-acyl hydrazones did not show cytotoxicity at the tested concentrations, presenting CC₅₀ values greater than 50 µM. In addition, all ferrocenyl-N-acyl hydrazones modulated nitrite production in immortalized macrophages, showing inhibition values between 14.4% and 74.2%. By presenting a better activity profile, the ferrocenyl-N-acyl hydrazones SintMed149 and SintMed150 also had their cytotoxicity and anti-inflammatory effect evaluated in cultures of peritoneal macrophages. The molecules were not cytotoxic at any of the concentrations tested in peritoneal macrophages and were able to significantly reduce (p < 0.05) the production of nitrite, TNF-α, and IL-1β. Interestingly, both molecules significantly reduced the production of IL-2 and IFN-γ in cultured splenocytes activated with concanavalin A. Moreover, SintMed150 did not show signs of acute toxicity in animals treated with 50 or 100 mg/kg. Finally, we observed that ferrocenyl-N-acyl hydrazone SintMed150 at 100 mg/kg reduced the migration of neutrophils (44.6%) in an acute peritonitis model and increased animal survival by 20% in an LPS-induced endotoxic shock model. These findings suggest that such compounds have therapeutic potential to be used to treat diseases of inflammatory origin.     

Intramolecular azide-alkyne cycloaddition for the fast assembly of structurally diverse, tricyclic 1,2,3-triazoles

The synthesis of novel tricyclic 1,2,3-triazoles starting from cyclic epoxides via the sequential azidolysis, propargylation and 1,3-dipolar cycloaddition is described. Derivatization by N-arylation reaction and the synthesis of enantiomerically pure compounds is also reported. Some of these compounds exhibit significant affinity for the sigma-1 receptor.     

Enhanced covariance spectroscopy from minimal datasets

A novel approach is described for the determination of reliable high-resolution homonuclear NMR covariance spectra from minimal datasets. It uses a sparse sampling scheme along the indirect dimension together with a comprehensive analysis of finite sampling effects that eliminates spurious correlations. The scheme, which is demonstrated for TOCSY and COSY, offers a substantial speed up over current methods, rendering it suitable for high-throughput screening applications.     

Magnetic properties of ferromagnetic quasi-1D copper-peptide compounds: exchange interactions and very low temperature phase transitions

The magnetic properties of the Cu(II)-peptide compounds (L-tyrosyl-L-leucinato)Cu(II) and (L-tryptophyl-glycinato)Cu(II), to be identified as Cu(II)Tyr-Leu and Cu(II)Trp-Gly, respectively, have been investigated by specific heat (0.08 < T < 28 K), dc magnetization (2 < T < 80 K, with B(0) = mu(o)H < or = 9 T), and ac magnetic susceptibility (with B(0) = 0 for 0.03 < T < 3 K and B(0) up to 9 T for 2 < T < 80 K) measurements. Above approximately 1 K, the specific heat and magnetization of both compounds display a ferromagnetic (FM) spin chain behavior sustained by syn-anti carboxylate bridges connecting equatorially Cu(II) ions at about 5 A. To model this behavior, we calculated the eigenvalues of Heisenberg chains with up to 20 spins 1/2 and used the method of Bonner and Fisher. A global fit of the model to the specific heat and magnetization data gives 2J(0)/k(B) = 3.60(5) K and 2.59(5) K for the intrachain exchange interactions in Cu(II)Tyr-Leu and Cu(II)Trp-Gly, respectively (H(ex)(i,j) = -2J(0) S(i).S(j)). These values of 2J(0) are discussed in terms of structural properties of the carboxylate bridges in the two compounds. Using the parameters obtained from the global fit, we calculated isothermal susceptibilities in agreement with the ac susceptibilities measured with small applied dc magnetic fields. However, the ac susceptibility measured with applied dc fields larger than 1 T lie between the values calculated for the isothermal and adiabatic susceptibilities. At 0.16 K for Cu(II)Tyr-Leu and 0.53 K for Cu(II)Trp-Gly, the observed specific heat and magnetic susceptibility display peaks associated to three-dimensional magnetic phase transitions. The interchain exchange couplings 2J(1) producing the 3D magnetic order are ferromagnetic and have magnitudes 2J(1)/k(B) approximately 0.015 and 0.073 K for Cu(II)Tyr-Leu and Cu(II)Trp-Gly, respectively.     

Efficient palladium catalyzed synthesis of heteroaromatic sulfoxides

The present Letter describes the efficient synthesis of novel heteroaromatic sulfoxides by means of a palladium catalyzed heteroarylation of sulfenate anions. Triazolopyridine, pyridine and thiophene sulfoxides can be obtained under mild conditions and in high yield from the corresponding heteroaryl bromides.