Effect of pressure on pedal motion in stilbene molecular crystals and its dependence on the crystallographic site

Article Abstract:

Computer simulation of a stilbene molecular crystal as a fucntion of pressure up to 4 GPa is reported. Molecular structure and the crystal structure of stilbene are characterized by calculating the radial distribution function and dihedral angle distribution, features associated with pedal motion and cell parameters.

Usage, Computer simulation, Computer-generated environments

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Detailed molecular model of dielectric constant of multicomponent, associating liquids

Article Abstract:

A new theory for relating the dielectric constant to the internal structure of association fluids containing any number of associating components, the molecules of which may posses any number of electronrich and electron-deficient sites is proposed.

Electric properties, Fluids, Atomic properties

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