The static permittivity is a key property for describing solutions containing polar and hydrogen bonding compounds. However, the precise relationship between the molecular and dielectric properties is not well-established. Here we show that the relative permittivity at zero frequency (static permittivity) can be modeled simultaneously with thermodynamic properties. The static permittivity is ca...

in this paper, at first we have formulated the lowest order constrained variational method for the relativistic case of an interacting fermion system at finite temperature. then we have used this formalism to calculate some thermodynamic properties of liquid in the relativistic regime. the results show that the difference between total energies of relativistic and non-relativistic cases of liqu...

background tyrosinase, as a copper-containing enzyme, is widely distributed in different levels of life span. it is also a key enzyme in melanin biosynthesis, which plays a crucial role in determining the color of mammalian skin and hair. objectives the current study aimed to determine the effect of a palladium complex on cresolase and catecholase reactions of mushroom tyrosinase (mt). material...

Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...