-phase transition of elemental cerium metal.

The isostructural-phase transition in elemental cerium has been the subject of many experimental and theoretical studies over almost the past century without a universally agreed upon mechanism. Here, we report the results of an extensive study of electronic and magnetic structures,-electron number, entanglement entropy, and elastic properties of cerium in the GGA +framework. We have found that almost all changes in the studied quantities mimic their behavior in the phase transition and could be related to the symmetry of the 4occupation and the small change in Hubbardnear a critical value.

Experimental and theoretical studies on the identification of p-biphenyloxycarbonylphenyl acrylate.

This study presents the identification of a title compound, p-biphenyloxycarbonylphenyl acrylate by means of experimental and theoretical evidences. The spectroscopic properties of the compound were experimentally investigated by Fourier transformation-infrared spectra (in the region 400-4000 cm(-1)) and nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz). Moreover, the optimized molecular structures, vibrational frequencies including infrared intensities and Raman activities, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, thermodynamic properties, atomic charges and ultraviolet-visible (UV-vis) spectra were analyzed utilizing ab initio Hartree-Fock (HF) and Density Functional Theory (B3LYP) methods at 6-31G(d,p) calculation level.

Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole.

The optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties, UV-vis spectra and atomic charges of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods at 6-31G (d,p) basis set. The obtained bond lengths and bond angles have been seen to be good agreement with the experimental data. After calculated vibrational frequencies have been compared with each other, the correlation coefficient has been determined.