Electronic structure theory under the influence of apolar solvents suffers from substantial methodical difficulties since in this case the solvent-induced solute polarization originates mainly from specific directional interactions and higher electric multipoles. Continuum solvation models based on the dielectric solvent response such as the PCM approach ignore such interactions and can therefo...

Accurate description of the solvent environment is critical in computer simulations of protein structure and dynamics. An implicit treatment of solvent aims to capture the mean influence of water molecules on the solute via direct estimation of the solvation free energy. It has emerged as a powerful alternative to explicit solvent, and provides a favorable compromise between computational cost ...

Ultrathin double-network hydrogels, which have super-high toughness under micro-scale thickness (elastic elongation epsilon(b) > 1000%, tensile strength sigma(b) > 2 MPa and tearing energy G approximately 600 J m(-2)), and solvent-triggered fast and high isometric stress generation, were synthesized by coupling the salt-controlled swelling process and polymer chain pre-reinforced technique.

The solvent dependence of the gelation properties, the thermotropic behavior, and the melting enthalpy of a series of enantiomerically pure cyclohexane-based bisamide and bisurea compounds are reported. The two series of gelators examined are related structurally with the intermolecular interactions responsible for gelation differing in a systematic manner through varying the length of the alky...

In the previous paper expressions for the partial molar energy and entropy at infinite dilution have been derived based on the inhomogeneous forms of the energy equation and the correlation expansion for the entropy. These expressions are here applied to a series of solutes of varying size in dense hard-sphere and Lennard-Jones solvents, some of which serve as reference systems for comparison w...

In this work, an environmentally friendly sample pre-treatment method, Ultrasound Assisted Surfactant Enhanced Emulsification Microextraction (UASEME) followed with spectrofluorimetry was performed for determination of oxadiazon residues in water samples. After the determination of the most suitable extraction solvent and its volume, other parameters such as type and concentration of surfac...

A simple, accurate and fast vortex-assisted dispersive liquid-liquid microextraction procedure has been developed for the extractive spectrophotometric determination of niflumic acid in biological samples. The method is based on the formation of an ion association complex between niflumic acid and methylene blue. The resulting ion-pair was extracted into dichloromethane and its absorbance was m...