In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban

CUPPER(||)AND MERCURY (||)Complexes WITH SCHIFF BASE LIGAND FROM BENZIDIN WITH ISATIN AND BENZOIN:SYNTHESIS,SPECTRAL CHARACTERIZATION, THERMAL STUDIES AND BIOLOGICAL ACTIVITIES

6. coli K12 and B. subtilis 168 were investigated for their cadmium and mercury tolerance abilities. They were developed by UV mutagenesis technique to increase their tolerances either to cadmium or mercury, and their names then were designated depend on the name and concentration of metals. E. coli K12 Cd3^R exhibited bioremediation amount of 6.5 mg Cd/g dry biomass cell. At the same time, its wild-type (E. coli K12 Cd3) was able to remove 5.2 mg Cd/g dry biomass cell in treatment of 17 mg Cd /L within 72 hours of incubation at 37 °C (pH=7) in vitro assays. The results show that E.coli K12 Hg 20 was able to remove 0.050 µg Hg/g dry biomass cell

In the current research, multiple mixing ratios of gamma -transitions of the energy levels 60𝑁𝑑 142−150 isotopes populated in 𝑁𝑑(𝑛, 𝑛 ˊ 60 142−150 ) 60𝑁𝑑 142−150 interaction are calculated using the constant statistical tensor (CST) method. The results obtained are, in general, in good agreement or consistent, within the experimental error, with the results published in the previously researches. Existing discrepancies result from inaccuracies in the experimental results of previous works. The current results confirm the validity of the constant statistical tenser method of calculating the values of mixing ratios and its predictability of errors in experimental results

In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

A novel series of mixed-ligand complexes of the type, [ML 1 (L 2 ) 3 ]Cl x [M = Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiffbase (HL 1 ) as main ligand, nicotinamide (L 2 ) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR, 1 H-NMR, 13 C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiffbase ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxy- gen atom

A novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec

Theoretical calculation of the electronic current at N 3 contact with TiO 2 solar cell devices ARTICLES YOU MAY BE INTERESTED IN Theoretical studies of electronic transition characteristics of senstizer molecule dye N3-SnO 2 semiconductor interface AIP Conference. Available from: https://www.researchgate.net/publication/362813854_Theoretical_calculation_of_the_electronic_current_at_N_3_contact_with_TiO_2_solar_cell_devices_ARTICLES_YOU_MAY_BE_INTERESTED_IN_Theoretical_studies_of_electronic_transition_characteristics_of_senstiz [accessed May 01 2023].