We argue that the possibility to observe a stable biaxial nematic phase in a binary mixture of prolate and oblate hard particles is seriously limited by the existence of entropydriven demixing. This result follows from a simple Onsager-type density functional theory. An important feature15 the coupling of the demixing mechanism to the orientational order of the system. The strength of this coup...

Density functional theory is applied to ion-induced nucleation of dipolar molecules. The predicted reversible work shows a sign preference, resulting in a difference in the nucleation rate by a factor of 10–10, for realistic values of model parameters. The sign effect is found to decrease systematically as the supersaturation is increased. The asymmetry of a molecule is shown to be directly res...

This study was designed to compute the spectroscopic properties of aniline family, and educates the 3chloro-4-fluoro-aniline, which have unique pharmaceutical important. The structural and spectroscopic properties were investigated using a quantum calculation. The density functional theory approach at B3LYP/6–31G(d) data set is apply. IR and UV-Visible spectrophotometric estimated through GAMES...

in this research at the first metoprolol drug and its fullerene derivative were optimized. natural bond orbital (nbo), nuclear indepndent chemical shift (nics) and finally ir calculations, for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical...