Fatma Kandemirli

TL;DR: In this paper, quantum chemical calculations using the density functional theory (DFT) and some semi-empirical methods were performed on four sulphonamides (sulfaguanidine, sulfamide, sulfamethazine and sulfamide) used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies.

TL;DR: A system of pharmacophores and anti-pharmacophores has been found that effectively separates compounds of the examination set into groups of active and inactive compounds.

TL;DR: In this article, an examination of quantum chemical and corrosion inhibition studies were carried out to investigate whether any clear links exist between the results of QC calculations and the experimental efficiencies of urea (U), thiourea (TU), acetamide (A), thioacetamide (TA), semicarbazide (SC), TSO, thiosemicarbozone derivatives, benzointhiose-micarbazone (BZOTSC), and benzilthiosembrazone(BZITSC) being corrosion inhibitors

TL;DR: The antituberculosis activity of molecules with diverse skeletons was investigated by means of the Electronic-Topological Method (ETM) and Artificial Neural Networks were used after the ETM to obtain the algorithmic base for the activity prediction.

TL;DR: In this article, a cyclic trimer form of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone)) (H2FLB) with Zn(II) has been synthesized and characterized using elemental analysis, Fourier transform infrared spectroscopy, UV and 1H NMR spectra.