In the present study, we investigated the effect of a new anticancer Pd(II) complex, 1,10-phenanthroline-n-butyl dithiocarbamato Pd(II) nitrate, on the heme releasing from human hemoglobin (Hb) as well as alterations in ...

Molecular dynamic simulation is a powerful method that monitors all variations in the atomic level in explicit solvent. By this method we can calculate many chemical and biochemical properties of large scale biological ...

The main purpose of this research is to investigate computationally the tautomeric reaction pathway of 5-methyl-3-methylthio-1,2,4-triazole from the thermodynamical and mechanistical viewpoints. In this respect, density ...

Quantum dots of CdS with hexagonal phase were prepared at relatively low temperature (60 oC) and short time by micro-emulsion (O/W) under ultrasound. This study was focused on the particle size distribution and the growth ...

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the ...

Studying the interaction of pharmaceutical ionic liquids with human serum albumin (HSA) can help investigating whether or not ionic liquid formation can enhance pharmacological profile of the discrete ingredients. In this ...

A quantum chemical investigation was carried out to study the properties of intermolecular F•••F, Br•••Br and Br•••O interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (BFNB). This system was selected to ...

Abstract The liquid crystal director distribution is determined for a confined chiral nematic slab. The molecular director distribution of the field-controlled chiral nematic slab is directly calculated. The director ...

TiO2 thin films and Ag/TiO2 nanoparticles were prepared by CVD and plasma bombardment method. XRD results showed the presence of Ag nanoparticles in TiO2 matrix. SEM image confirmed formation ...

The one-third paradigm of PBE0 density functional, PBE0-1/3, has shown to be a successful method for various properties. In this paper, the applicability of PBE0-1/3 is put into broader perspective for transition metals ...

The electronic and magnetic properties of the hypothetical compounds of MC (M=Al, Ga and In) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density ...