Ba ( Fe 1 / 2 Nb ) O 3 ceramics are considered to be promising for technological applications owing their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy the structural details. We address this through combined x-ray diffraction at room temperature and neutron powder measurements in from 5 K up temperature, supplemented by comparative a...

Electron transfer processes between lanthanide activators are crucial for the functional behavior and performance of luminescent materials. Here, a multiconfigurational ab initio study reveals how direct metal-to-metal charge (MMCT) Eu2+ luminescence activator Ln3+ co-dopant (Ln3+ = Ce3+, Pr3+, Nd3+, Pm3+, Sm3+, Eu3+, Gd3+, Tb3+, Dy3+, Ho3+, Er3+, Tm3+, Yb3+) systematically dictates optical pro...

The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. chemical reactivity dye was evaluated by comparing potential energy stability mean bonds. Seven transition states suggested studied estimate actually starting step reaction. bond length angle calculations indicate that best active site in molecule is at C10=C11. most po...

molecular modeling analysis of charge density and heat of fornation by pm3 method as well as c, h nmr and 2d-nmr measurements of histidine (substrate) and some of its derivatives as histidine decarboxylase inhibitors were performed. it was established that the atom, usually nitrogen, which forms internal aldimine with pyridoxal5 -phosphate (plp), (coenzyme), has negative and almost equal charge...

malaria is a parasitic disease with limited chemotherapy options. chemotherapy options are limited; moreover, drug resistant frequently occurs. the speed of drug development should be faster to overcome the emerging drug resistance. in the current study, a series of quinolone derivatives were subjected to quantitative structure activity relationship to identify the ideal physicochemical charact...

In the present research, synthesis of new 2-(3-chlorobenzyl)-1H-benzimidazole derivatives bearing Nbenzylidene, 1,2,4-triazole and N-acylhydrazone moiety is investigated. These novel compounds have been tested for their antimicrobial effects against two of Gram-positive bacterial strains, namely Bacillus subtilis and Staphylococcus epidermidis, and four Gram-negative bacterial strains which wer...

Tetracyclines are an old class of molecules that constitute a broad-spectrum antibiotics. Since the first member of tetracycline family were isolated, the clinical importance of these compounds as therapeutic and prophylactic agents against a wide range of infections has stimulated efforts to define their mode of action as inhibitors of bacterial reproduction. We used three SAR methodologies fo...

Density functional theory (DFT) calculations show that dimers and longer carbon strings are more stable than individual atoms on Fe(111) surfaces. It is therefore necessary to consider the formation of these species on the metal surfaces and their effect on the mechanism of single-walled nanotube (SWNT) growth. The good agreement between the trends (energies and structures) obtained using DFT a...