Relaxor ferroelectrics have been a focus of intense attention due to their fascinating physical properties. Their diffuse phase transitions have been explained by the polar nanoregion model. Nevertheless, fundamental characterization of structure and dynamics in relaxors is still a long-standing challenge. Better scientific understanding of the microscopic origins of relaxor behavior is also re...

Transfers of polarizability, dipole, and energy derivatives from smaller fragments enable extension of ab initio vibrational spectral simulations to larger molecules. The accuracy of the transfer, however, varies according to the molecule and the tensor type. Recent works (J. Chem. Theory Comput.2011, 7, 1867 and Coll. Czech. Chem. Commun.2011, 76, 567) questioned the accuracy of the tensor tra...

In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The results were compared with the available experimental data as well as some theoretical models; overall indicating a good agreement. This shows the useful and ef...