As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher antican...

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward (C3H4) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of methylacetylene (C3H4) the pristine nanotubes is a bout -1.78kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of me...

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C5H6N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -16.37kcal/mol. But when nanotube have been doped with Si and Al atom...

Abstract: Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , t...

the aim of the present study was to prepare new cluster (b6c4si) as an antibiotic carrier. density functional theory (dft) method at the b3lyp level of theory in conjugate with the 6-311g** basis set was used to evaluate the interaction between b6c4si cluster and penicillin. binding parameters, homo, lumo and homo- lumo gap were calculated. results show the ‍ b6c4si homo–lumo gap value of 0.13...

Two Pt-H vibrational bands at 1679 cm(-1) and 1392 cm(-1) observed with 13-atom Pt clusters supported in LTL zeolite by Fourier Transform Infrared (FTIR) spectroscopy confirms that H atoms bridge two Pt atoms across the edges of the metal cluster. An additional broad absorption band centred near 2200 cm(-1) which exhibits some substructure is assigned to low energy electronic excitations across...

The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We approximately evaluate this difference via ordinary Kohn-Sham calculations, obtaining estimates of the discontinuity for light atoms and for polyacetylene oligomers. The discontinuity is found to be quite large (typically several eV),...

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of hydroquinone on the pristine nanotube is  a bout -7.77kcal/mol. But when nanotubes have been doped with Si and Al atomes, the adsorption energy of hy...

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C4H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is   a bout -48.58kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorptio...