Cooperative Dynamics and Hydration of Aqueous D-Mannitol and -Inositol.

The cooperative dynamics and hydration of D-mannitol and yo-inositol in aqueous solution at 25 °C were investigated by broad-band dielectric relaxation spectroscopy (DRS) for solute concentrations < 0.9M. The recorded spectra, covering the frequency range 0.

The Vibrational and Thermodynamic Properties of CsPbI Polymorphs: An Improved Description Based on the SCAN meta-GGA Functional.

We report the vibrational and thermodynamic properties of four known CsPbI polymorphs in the framework of the density functional theory. We compare the recently introduced strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) with the local density approximation (LDA). We found that the SCAN, compared to the LDA, could explain discrepancies between theoretical and experimental results.

Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+U and meta-GGA SCAN+U.

We analyzed the effect of nonmagnetic dopants Al, Ga, Sc, and In at the Fe-site on the phase stability, structural, and electronic properties of different bismuth ferrite (BiFeO) polymorphs in the framework of density functional theory with the Hubbard U correction (DFT+U). We started our consideration from the determination of the magnitude of the U parameter. First, we calculated the structural, electronic, and magnetic properties of the rhombohedral R3c-G phase of BiFeO within the generalized gradient approximation (GGA) and strongly constrained and appropriately normed (SCAN) meta-GGA for different values of the U.

Structure, molecular dynamics, and interactions in aqueous xylitol solutions.

The cooperative dynamics and hydration of aqueous xylitol solutions were investigated at 25 °C by broad-band dielectric spectroscopy for solute concentrations c≤ 3.251 M. The spectra could be consistently interpreted by assuming a superposition of five modes.

A novel method of recognizing liquefied honey.

The content of glucose, fructose, sucrose, maltose and water were determined for multiflorous honey of Great Poland. The measurements were carried out for different fractions of honey and also for the liquefied honey at 40 °C. Water activity and pH were both determined for all samples.