The structure of the nonaaquayttrium (III) bromate, [Y(H2O)9](BrO3)3, at low temperature (100 K) has been studied by means of single-crystal X-ray diffraction. Crystallography shows a hexagonal unit cell, space group P63/mmc (No. 194) with Z = 2, a = b = 11.7104(11) Å, c = 6.6259(5) Å and V = 786.90(12) Å3 at 100 K. The hydra...

Objective(s): The structure- activity relationship of a series of 36 molecules, showing L-type calcium channel blocking was studied using a QSAR (quantitative structure–activity relationship) method. Materials and Methods: Structures were optimized by the semi-empirical AM1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. Several types of ...

although, coumarins are a group of compounds which are naturally found in some plants, they can be synthetically produced as well. because of their diverse derivatives, origin and properties most of them can be used for medicinal purposes. for example, they can be used against fungal diseases or in studying structure and biological properties of antifungal agents to discover new compounds with ...

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

In Hard Disk Drives (HDD), it is necessary to decrease the Flying Height (FH) between the head and the disk (currently, FH is around 3-5 nm) so as to increase recording densities. Retaining the solid lubricant has become a difficult proposition owing to intermittent contact between the surfaces. ZTMD and Z are used as solid lubricant to lubricate these interfaces. In this paper, the behavior of...