palladium (ii) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. during the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-markovnikov). in this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (mvk), being catalyzed by pd, has been theoretically investigated in detail. using quantum mechanical approach,...

In this work the procedure to the synthesis of Ba2GdSbO6 complex perovskite by the solid-state reaction method is reported. Theoretically a study of the crystalline and electronic structure was performed into the framework of the Density Functional Theory (DFT). The most stable structure is obtained to be a rhombohedral perovskite with a lattice constant a=6,0840 Å.  Due the occurren...

This work presents a theory to unify the two independent theoretical frameworks of Kohn-Sham (KS) density functional (DFT) and reduced matrix (RDMFT). The generalization KS orbitals hypercomplex number systems leads (HCKS) theory, which extends search space for in KS-DFT that is equivalent natural spin with fractional occupations RDMFT. Thereby, HCKS able capture multi-reference nature strong c...

Although knowing the time of the occurrence of the earthquakes is vital and helpful, unfortunately it is still unpredictable. By the way there is an urgent need to find a method to foresee this catastrophic event. There are a lot of methods for forecasting the time of earthquake occurrence. Another method for predicting that is to know probability density function of time interval between earth...

when evaluating of the senior manager’s performance is based on the achieving to budget and they have responsibility to report the capacity of resources which are in their part too; it is possible to create budget slack and effect on their performance evaluation by providing pessimistic and conservatively estimates or manipulated information of income and expenses. so, senior manager and budget...

Abstract. This letter aims at justifying the stochastic equations in terms of the number density variable, which are still controversial, via complementing Dean’s approach [Dean D S 1996 J. Phys. A 29 L613]. Our course is twofold: First, we demonstrate that standard manipulations straightforwardly transform the stochastic equation of density operator, derived by Dean, to the Fokker-Planck equat...

We report the results of a comprehensive study on the structural, electronic, and optical properties of Ga2O3 in its ambient, monoclinic and high-pressure, hexagonal phases in the framework of all-electron density functional theory. In both phases, the conduction band minimum is at the zone center while the valance band maximum is rather flat in the k space. The calculated electron effective ma...

Smooth, highly accurate analytical representations of Fermi–Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation (LDA), generalized gradient approximation (GGA), and fourth-order gradient expansion of the non-interacting free energy as well as in the LDA and second-orde...