Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

A wide adiabatic study has been performed for numerous electronic states of CaLi⁺ molecular ion. The adiabatic potential energy curves and their spectroscopic constants (R_e, D_e, ω_e and T_e) have been calculated using an ab initio approach including a nonempirical pseudo-potential for the Ca and Li cores with the core polarisation potentials operator through full configuration interaction (FCI). Thereafter, the energies of vibrational levels and their spacing for all these states have been reported. In addition, the electric dipole moment curves have been investigated for the (1-19) Σ, (1-12) Π and (1-8) Δ electric states. Moreover it lets us check the extreme transition dipole moments (TDM). These behaviours of TDM are more accustomed to estimate the radiative lifetimes for all vibrational levels in 2¹Σ⁺ and 3¹Σ⁺ states. Also, the bound-bound and the bound-free contribution have been calculated precisely and by employing a Franck–Condon (FC) approximation.     

FFT-based convolution algorithm for fast and precise numerical evaluating diffracted field by photon sieve

FFT-based convolution is proposed to numerical solve Fresnel–Kirchhoff integral in Fresnel regime carefully and in a very shorter time in comparison to direct solving convolution. To show its capability, the algorithm was implemented to evaluate amplitude of a diffracted plane wave at the focal plane of photon sieves with different focal lengths. The calculated amplitudes are completely the same calculated via convolving operation but has advantageous of taking very very shorter time. The calculation was also repeated using single-FFT algorithm that produce same result for all ranges either below or upper the sampling criteria and different results in comparison to the other two methods.     

Efficient synthesis of highly substituted thiophenes from acetylenic esters,ethyl bromopyruvate,and tetramethylthiourea

The reaction of acetylenic esters with ethyl bromopyruvate in the presence of tetramethylthiourea led to highly functionalized thiophenes in excellent yields. Correspondence: Issa Yavari, Chemistry Department, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran.     

A design of fluorescent probes for superoxide based on a nonredox mechanism

Fluorometric detection of O2-* is performed based on desulfonylation of 3 to the corresponding fluoresceins 4 through nucleophilic substitution, and this fluorescing process is quite specific toward O2-* over H2O2, t-BuOOH, NaOCl, 1O2, HO*, NO*, and ONOO-. Furthermore, effects of glutathione, cytochrome P450 reductase/NADPH, and diaphorase/NADH are relatively small on the fluorescing process of probe 3 with X = Y = F, which is useful to detect O2-* released from neutrophils stimulated by phorbol myristate acetate with satisfactory sensitivity.     

The first Chevalley–Eilenberg Cohomology group of the Lie algebra on the transverse bundle of a decreasing family of foliations

In [L. Lebtahi, Lie algebra on the transverse bundle of a decreasing family of foliations, J. Geom. Phys. 60 (2010), 122–133], we defined the transverse bundle V^k$V^k$ to a decreasing family of k$k$ foliations _Fi$F_i$ on a manifold M$M$. We have shown that there exists a (1,1)$(1,1)$ tensor J$J$ of V^k$V^k$ such that J^k≠0$J^k\ne 0$, J^k+1=0$J^{k+1}=0$ and we defined by _LJ(V^k)$L_J\left(V^k\right)$ the Lie Algebra of vector fields X$X$ on V^k$V^k$ such that, for each vector field Y$Y$ on V^k$V^k$, [X,JY]=J[X,Y]$[X,JY]=J[X,Y]$.     

Improved Euler–Maruyama Method for Numerical Solution of the Itô Stochastic Differential Systems by Composite Previous-Current-Step Idea

In this paper, by composite previous-current-step idea, we propose two numerical schemes for solving the Itô stochastic differential systems. Our approaches, which are based on the Euler–Maruyama method, solve stochastic differential systems with strong sense. The mean-square convergence theory of these methods are analyzed under the Lipschitz and linear growth conditions. The accuracy and efficiency of the proposed numerical methods are examined by linear and nonlinear stochastic differential equations.     

Decomposition model for phonon thermal conductivity of a monatomic lattice

An analytical treatment of decomposition of the phonon thermal conductivity of a crystal with a monatomic unit cell is developed on the basis of a two-stage decay of the heat current autocorrelation function observed in molecular dynamics simulations. It is demonstrated that the contributions from the acoustic short- and long-range phonon modes to the total phonon thermal conductivity can be presented in the form of simple kinetic formulas, consisting of products of the heat capacity and the average relaxation time of the considered phonon modes as well as the square of the average phonon velocity. On the basis of molecular dynamics calculations of the heat current autocorrelation function, this treatment allows for a self-consistent numerical evaluation of the aforementioned variables. In addition, the presented analysis allows, within the Debye approximation, for the identification of the temperature range where classical molecular dynamics simulations can be employed for the prediction of phonon thermal transport properties. As a case example, Cu is considered.     

Improvement of performance of tetraphenylporphyrin-based red organic light emitting diodes using WO3 and C60 buffer layers

One of the porphyrin derivatives, meso-tetraphenylporphyrin (TPP), has been synthesized and examined as an emitter material (EM) for efficient fluorescent red organic light-emitting diodes (OLEDs). By inserting a tungsten oxide (WO₃) layer into the interface of anode (ITO) and hole transport layer N,N′-Di-[(1-napthyl)-N,N′-diphenyl]-(1,1′-biphenyl)-4,4′-diamine (NPB) and by using fullerene (C₆₀) in contact with a LiF/Al cathode, the performance of devices was markedly improved. The current density–voltage–luminance (J–V–L) characterizations of the samples show that red OLEDs with both WO₃ and C₆₀ as buffer layers have a lower driving voltage and higher luminance compared with the devices without buffer layers. The red OLED with the configuration ITO/WO₃ (3 nm)/NPB (50 nm)/TPP (60 nm)/BPhen (30 nm)/C₆₀ (5 nm)/LiF (0.8 nm)/Al (100 nm) achieved the high luminance of 6359 cd/m² at the low driving voltage of 8 V. At a current density of 20 mA/cm², a pure red emission with CIE coordinates of (0.65; 0.35) is observed for this device. Moreover, a power efficiency of 2.07 lm/W and a current efficiency of 5.17 cd/A at 20 mA/cm² were obtained for the fabricated devices. The study of the energy level diagram of the devices revealed that the improvement in performance of the devices with buffer layers could be attributed to lowering of carrier-injecting barrier and more balanced charge injection and transport properties.     

Rapid and efficient sonochemical formation of gold nanoparticles under ambient conditions using functional alkoxysilane

Gold nanoparticles (NPs) are rapidly and efficiently formed under ambient conditions with a novel and highly-efficient sonochemical promoter. Despite of the presence of free oxygen, 3-glycidoxypropyltrimethoxysilane (GPTMS) showed remarkable efficiency in promoting the reduction rate of Au (III) than that of conventional promoters (primary alcohols). This is likely attributed to the formation of a variety of radical scavengers, which are alcoholic products from sonochemical hydrolysis of the epoxide group and methoxysilane moieties of GPTMS under weakly acidic conditions. Interestingly, the promotion is quenched by amine- or thiol-functionalized alkoxysilane, thereby producing marginal amounts of gold NPs. Furthermore, products of hydrolyzed GPTMS were confirmed to attach on the surface of gold NPs by attenuated total reflectance-Fourier transform infrared spectroscopy. However, according to transmission electron microscopy images, gold NPs that were produced in the presence of GPTMS tend to fuse with each other as condensation of silanols occurs, forming worm- or nugget-like gold nanostructures. The use of long chain surfactants (i.e. polyethylene glycol terminated with hydroxyl or carboxyl) inhibited the fusion, leading to mono-dispersed gold NPs. Additionally, the fact that this approach requires neither an ultrasound source with high frequency nor anaerobic conditions provides a huge advantage. These findings could potentially open an avenue for rapid and large-scale green-synthesis of gold NPs in future work.