Spin treatment-based approach for electronic transport in paramagnetic liquid transition metals

A novel concept is proposed to calculate both the electrical resistivity and thermoelectric power (TEP) of liquid transition metals (Mn, Fe, Co and Ni) characterized by a paramagnetic state in the liquid phase. By contrast to a previous work (PRB64, 094202 (2001)), where the resistivity was calculated by treating separately the interactions between spin up and spin down using the Matthiessen rule, our current approach is based on two types of muffin tin potentials in the t-matrix, namely spin up and spin down. The resistivity is treated as the result of the interference of the two kinds of spin states of electrons including a cross-contribution. The calculated resistivity values agree reasonably well with the available experimental ones for all the metals considered. Moreover, the calculated TEP, as deduced from the slope of resistivity vs. energy, has been found to be positive for Mn and Fe but negative for Co and Ni. Besides that, this formalism for resistivity calculation may be generalized to a system that may exist in different atomic states. It is worth mentioning that this concept is analogous to the one used in the process of neutron scattering on a metal composed of multiple isotopes.     

An alternating direction method for general variational inequalities

In this paper, we present an alternating direction method for structured general variational inequalities. This method only needs functional values for given variables in the solution process and does not require the estimate of the co-coercive modulus. All the computing process are easily implemented and the global convergence is also presented under mild assumptions. Some preliminary computational results are given.     

3D-QSAR,molecular docking and ADMET studies of thioquinazolinone derivatives against breast cancer

Breast cancer is a deadly disease and the second largest cause of mortality on a worldwide platform. Despite the availability of several cancer treatments, life expectancies stay relatively poor. Consequently, the medicinal chemistry community prioritizes the quick discovery of novel anticancer drugs. In recent years, computational approaches have been widely used to accelerate the drug development process. In light of this, in the current work, we performed three-dimensional quantitative structure-activity relationships (3D-QSAR) and molecular docking analyses on thioquinazolinone derivatives with aromatase enzyme (PDB: 3S7S). External validation was used to validate the prediction capabilities of the generated model. The best CoMSIA (comparative molecular similarity indices analysis) model exhibited the significant values of $Q^2$, $R^{2}and$ $R_{pred}^2$. These findings suggested that the electrostatic, hydrophobic and hydrogen bond donor and acceptor fields have a significant effect on inhibition of breast cancer. Thus, a number of innovative potent aromatase inhibitors were designed and their biological activities were predicted based on the best model. Furthermore, molecular docking studies were carried out for the designed compounds against breast cancer. Additionally, ADMET proprieties were used to evaluate drug-likeness of these novel drug candidates. The most active compounds found by these computational studies could be helpful for synthesis and testing as prospective future anti-cancer treatments.     

A new logarithmic-quadratic proximal method for nonlinear complementarity problems

In this paper, we propose a new modified logarithmic-quadratic proximal (LQP) method for solving nonlinear complementarity problems (NCP). We suggest using a prediction-correction method to solve NCP. The predictor is obtained via solving the LQP system approximately under significantly relaxed accuracy criterion and the new iterate is computed by using a new step size α_k. Under suitable conditions, we prove that the new method is globally convergent. We report preliminary computational results to illustrate the efficiency of the proposed method. This new method can be considered as a significant refinement of the previously known methods for solving nonlinear complementarity problems.     

Surface analysis for catalyst layer (PT/PTFE/C) and diffusion layer (PTFE/C) for proton exchange membrane fuel cells systems (PEMFCs)

X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) studies have been used to analyze the surface of diffusion layer (PTFE/C) and catalyst layer (Pt/C/PTFE) of electrode. Detail analysis of carbon C_1s peak showed that the carbon was of the form of C, C-O, CO, CF, CF₂ and CF₃ with CF₂ is more dominated on the surface compared to CF and CF₃. The oxygen O_1s photoelectron peak showed that the oxygen was of the form of CO and C-O. The platinum was of the form of Pt⁰ with some Pt oxidized to PtO. The scanning electron microscopy was used to observe the dispersion of Teflon in the diffusion layer, the distribution of platinum in the catalyst layer loaded with 0.38 mg Pt/cm² and also the cross section of the membrane electrode assembly. The prepared electrode delivers a superior performance compared with the commercial electrode (E-TEK). The difference in performance between the two electrodes is due to the good localization of the platinum particles.     

The Characterization of the Regularity of the Jacobian Determinant in the Framework of Bessel Potential Spaces on Domains

Let 2 m n. The paper gives necessary and sufficient conditionson the parameters s1, s2, ..., sm, p1, p2, ..., pm such thatthe Jacobian determinant extends to a bounded operator fromHs1p1 x Hs2p2 x ... x Hsmpm into S'. Here all spaces are definedon Rn or on domains Rn. In almost all cases the regularity ofthe Jacobian determinant is calculated exactly.     

The Characterisation of the Regularity of the Jacobian Determinant in the Framework of Potential Spaces

We give necessary and sufficient conditions on the parameterss₁, s₂, ..., s_m, p₁, p₂, ..., p_m such that the Jacobian determinantextends to a bounded operator from into Z'. Here all spaces are defined on Rⁿ and 2mn. In almostall cases the regularity of the Jacobian determinant is calculatedexactly.     

Sous-groupes canoniques et cycles évanescents <Emphasis Type="Italic">p</Emphasis>-adiques pour les variétés abéliennes

Sans résumé     

New Anti-Leukemic Effect of Carvacrol and Thymol Combination through Synergistic Induction of Different Cell Death Pathways

Acute myeloid leukemia (AML) is a cancer of the myeloid lineage of blood cells, and treatment for AML is lengthy and can be very expensive. Medicinal plants and their bioactive molecules are potential candidates for improving human health. In this work, we studied the effect of Ptychotis verticillata (PV) essential oil and its derivatives, carvacrol and thymol, in AML cell lines. We demonstrated that a combination of carvacrol and thymol induced tumor cell death with low toxicity on normal cells. Mechanistically, we highlighted that different molecular pathways, including apoptosis, oxidative, reticular stress, autophagy, and necrosis, are implicated in this potential synergistic effect. Using quantitative RT-PCR, Western blotting, and apoptosis inhibitors, we showed that cell death induced by the carvacrol and thymol combination is caspase-dependent in the HL60 cell line and caspase-independent in the other cell lines tested. Further investigations should focus on improving the manufacturing of these compounds and understanding their anti-tumoral mechanisms of action. These efforts will lead to an increase in the efficiency of the oncotherapy strategy regarding AML.     

A new analytical formula to compute the step length of Padé approximants in the ANM: Application to buckling structures

In this paper, we propose a new analytical formula to define the next branch in the Asymptotic Numerical Method (ANM) using the Padé approximants. The proposed formula is based on the computation of the relative error of two consecutive Padé approximants. This formula is obtained by developing the relative error with respect to the path parameter. An appropriate matrix formulation is adopted for the computation of this relative error. A comparison between the analytical formula proposed in this paper and the classical continuation Padé approximants using the step length computed numerically using dichotomy method is presented for examples of buckling structures.