IMGD: an interactive method for multiobjective group decision aid

Multiobjective methods for group decision situations that are proposed in the literature do not generally model power and influence. On the other hand, papers dealing with influence and power in group decision support system (GDSS) are looking for the effects of GDSS on the distribution of power among the group members. This paper proposes an interactive method for group decision aid in multiobjective context integrating the concept of power and influence within the multiperson–multicriteria aspect. The method is designed to be used by a committee to solve a multiple criteria allocation problem. The method is tested on a resource allocation problem in the Municipality of Tunis.     

Ab-initio study of structural,elastic, thermal,electronic and magnetic properties of quaternary Heusler alloys CoMnCrZ (Z = Al,As, Si,Ge)

First-principles approach is used to study the structural, electronic and magneticproperties of CoMnCrZ (Z = Al,Si, Ge and As) quaternary Heusler compounds, using full-potential linearized augmentedplane wave (FP-LAPW) scheme within the generalized gradient approximation (GGA). Thecomputed equilibrium lattice parameters agree well with the available theoretical data.The obtained negative formation energy shows that CoMnCrZ (Z = Al, Si, Ge, As) compounds have strongstructural stability. The elastic constants C _ij are calculatedusing the total energy variation with strain technique. The polycrystalline elastic moduli(namely: the shear modulus, Young’s modulus, Poisson’s ratio, sound velocities, Debyetemperature and melting temperature were derived from the obtained single-crystal elasticconstants. The ductility mechanism for the studied compounds is discussed via the elasticconstants C _ij . Our calculationswith the GGA approximation predict that CoMnCrGe, CoMnCrAl, CoMnCrSi and CoMnCrAs arehalf-metallic ferrimagnets (HMFs) with a half-metallic gap E _HM of 0.03 eV, 0.19 eV,0.34 eV and 0.50 eV for, respectively. We also find that the half-metallicity ismaintained on a wide range of lattice constants.     

Binuclear Copper(I) Complexes for Near-Infrared Light-Emitting Electrochemical Cells

Two binuclear heteroleptic Cu^I complexes, namely Cu−NIR1 and Cu−NIR2, bearing rigid chelating diphosphines and π-conjugated 2,5-di(pyridin-2-yl)thiazolo[5,4-d]thiazole as the bis-bidentate ligand are presented. The proposed dinuclearization strategy yields a large bathochromic shift of the emission when compared to the mononuclear counterparts (M1–M2) and enables shifting luminescence into the near-infrared (NIR) region in both solution and solid state, showing emission maximum at ca. 750 and 712 nm, respectively. The radiative process is assigned to an excited state with triplet metal-to-ligand charge transfer (³MLCT) character as demonstrated by in-depth photophysical and computational investigation. Noteworthy, X-ray analysis of the binuclear complexes unravels two interligand π–π-stacking interactions yielding a doubly locked structure that disfavours flattening of the tetrahedral coordination around the Cu^I centre in the excited state and maintain enhanced NIR luminescence. No such interaction is present in M1–M2. These findings prompt the successful use of Cu−NIR1 and Cu−NIR2 in NIR light-emitting electrochemical cells (LECs), which display electroluminescence maximum up to 756 nm and peak external quantum efficiency (EQE) of 0.43 %. Their suitability for the fabrication of white-emitting LECs is also demonstrated. To the best of our knowledge, these are the first examples of NIR electroluminescent devices based on earth-abundant Cu^I emitters.     

A convenient technique for solving linear and nonlinear Abel integral equations by the Adomian decomposition method

In this paper, linear and nonlinear Abel integral equations are transformed in such a manner that the Adomian decomposition method can be applied. Some examples with closed-form solutions are studied in detail to further illustrate the proposed technique, and the results obtained indicate this approach is indeed practical and efficient.     

A new numerical approximation for Volterra integral equations combining two quadrature rules

This paper describes a numerical approximation to the solution of Volterra integral equations of the second kind. This algorithm combines trapezoidal and Simpson rules. We prove the convergence of the method. Numerical examples are provided to illustrate the accuracy of the method.     

Electrical characterization and modeling of Au/MEH-PPV/porous n+-GaAs/n+-GaAs heterojunction in direct and alternating current mode

Assembled heterojunction was fabricated by spin-coating poly[2-methoxy-5-(2′-ethyl-hexyloxy)-1,4-phenylene-vinylene)] (MEH-PPV) thin layers on straight and porous n⁺-GaAs substrates. The current–voltage and capacitance–voltage studies have shown an abrupt junction behavior with current conduction governed by SCLC and thermionic modes. Andersons' rules were used to determine depletion width and balance bands discontinuities for both heterojunctions. Capacitance and conductance vs. frequency techniques were used to evaluate the density of interface states. Density values obtained from both techniques were in a good agreement.     

Molecular docking study on β-cyclodextrin Interactions of metobromuron and [3-(p-bromophenyl)-1-methoxy-1-methylurea]

The inclusion process involving β-cyclodextrin (β-cyclodextrin-CD) and phenylurea herbicide metobromuron (MB) has been investigated by using the MM+, PM3, B3LYP, HF, ONIOM2 and NBO methods. The binding and complexation energies for both orientations considered in this research are reported. The geometry of the most stable complex shows that the aromatic ring is deeply self-included inside the hydrophobic cavity of β-CD also an intermolecular hydrogen bond is established between host and guest molecules. This suggests that hydrophobic effect and hydrogen bond play an important role in the complexation process. The statistical thermodynamic calculations by PM3 demonstrate that 1:1?MB/β-CD complex is favored by a negative enthalpy change. Moreover, NBO calculations proved also that are a very useful means to quantify the interaction energies of the hydrogen bonds.     

Application of the dissociative electron transfer theory and its extension to the case of in-cage interactions in the electrochemical reduction of arene sulfonyl chlorides

Important aspects of the electrochemical reduction of a series of substituted arene sulfonyl chlorides are investigated. An interesting autocatalytic mechanism is encountered where the starting material is reduced both at the electrode and through homogeneous electron transfer from the resulting sulfinate anion. This is due to the homogenous electron transfer from the two-electron reduction produced anion (arene sulfinate) to the parent arene sulfonyl chloride. As a result, the reduction process and hence the generated final products depend on both the concentration of the substrate and the scan rate. A change is also observed in the reductive cleavage mechanism as a function of the substituent on the phenyl ring of the arene sulfonyl chloride. With 4-cyano and 4-nitrophenyl sulfonyl chlorides a "sticky" dissociative ET mechanism takes place where a concerted ET mechanism leads to the formation of a radical/anion cluster before decomposition. With other substituents (MeO, Me, H, Cl, and F) a "classical" dissociative ET is followed, where the ET and bond cleavage are simultaneous. The dissociative electron transfer theory, as well as its extension to the case of strong in-cage interactions between the produced fragments, along with gas phase chemical quantum calculations results helped us to rationalize both the observed change in the ET mechanism and the occurrence of the "sticky" dissociative ET mechanism. The radical/anion pair interactions have been determined both in solution as well as in the gas phase. The study also shows that despite the low magnitude of in-cage interactions in acetonitrile compared to the gas phase their existence strongly affects the dynamics of the involved reactions. It also shows that, as expected, these interactions are reinforced by the existence of strong electron-withdrawing substituents. The occurrence of an autocatalytic process and the existence of the radical/anion interaction may explain the differences previously observed in the reduction of these compounds in different media.