Tioxolone possess antipsoriatic and antibacterial properties. Therefore, it has been used in treating various skin and scalp disorders for many years. Spectroscopic analysis of tioxolone was presented by using density functional theory (DFT) calculations and experiments (FT-IR, FT-Raman and UVeVis). Molecular geometry and vibrational wavenumbers of tioxolone were investigated by using B3LYP met...

Electrostatic precipitators (ESPs) are now being tasked with simultaneously removing particulate matter (PM) and trace gas-phase pollutants such as mercury released during coal combustion. This represents a significant expansion of their original operational mission, one which is not captured by decades old quasi-1-D analytical expressions developed from first principles for predicting PM remov...

An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l(max) on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole mo...

Three basic electronic properties of molecules, electron density (ED), charge density (CD), and electrostatic potentials (ESP), are dependent on both atomic mobility and occupancy of components in the molecules. Small protein subunits may bind large macromolecular complexes with a reduced occupancy or an increased atomic mobility or both due to affinity-based functional regulation, and so may s...

The present study aims at a fundamental understanding of bonding characteristics of the C-Br and O-Br bonds. The target molecular systems are the isomeric CH3OBr/BrCH2OH system and their decomposition products. Calculations of geometries and frequencies at different density functional theory (DFT) and Hartree-Fock/Møller-Plesset (HF/MP2) levels have been performed. Results have been assessed an...

Flash furnace electrostatic precipitator dust (FF-ESP dust) is a recycle stream in some primary copper production facilities. This contains high amounts of copper. In cases, the FF-ESP elevated levels bismuth and arsenic, both which cause problems during electrorefining stages production. Because this, methods for separation from arsenic are necessary. Hydrometallurgical leaching using number l...