The global increase of road infrastructure and its impact on the environment requires serious
attention to develop sustainable and environmentally friendly road materials. One group of …

This study reports the parametrization of the HF/6‐31G (d) version of the MST continuum
model for n‐octanol. Following our previous studies related to the MST parametrization for …

The most usual self-consistent reaction field (SCRF) continuum models for the description of
solvation within the quantum mechanical (QM) framework are reviewed, trying to emphasize …

Solvent extraction desalination (SED) is one of the liquid–liquid separation techniques that
selectively uptake freshwater from high saline water, and then separate the absorbed …

Traditionally, polyacrylonitrile (PAN) is coated with a selective layer to tailor it for dehydrating
butanol by pervaporation. But we hydrolyzed PAN with sodium hydroxide for such a …

By using hydrophile–lipophile balance (HLB) values of cationic surfactants obtained from
literature, two methods to determine this property were tested to verify if they are applicable …

In zinc proteins, the Zn2+ cation frequently binds with a tetrahedral coordination to cysteine
and histidine side chains, for example, in many DNA‐binding proteins, where it plays …

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers
together a selection of papers on theoretical chemistry within the themes of mathematical …

A similarity index based on the hydrophilic/hydrophobic properties of molecules is
presented. Such an index is defined based on the fractional partition of the free energy of …

This study examines the transferability of fragmental contributions to the octanol/water
partition coefficient. As a previous step, we report the parameterization of the AM1 and PM3 …