The electronic structure of coordination compounds with lanthanide ions is studied by means density functional theory (DFT) calculations. This work deals the and properties open-shell systems based on calculation multiplet ligand-field interaction, within framework Ligand–Field Density-Functional Theory (LFDFT) method. Using effective Hamiltonian in conjunction DFT, we are able to reasonably ca...

actors working in global health often portray it as an enterprise grounded in principled concerns, advanced by individuals and organizations who draw on scientific evidence to pursue health equity. this portrait is incomplete. it is also a field of power relations—a social arena in which actors claim and draw on expertise and moral authority to gain influence and pursue career, organizational a...

within the effective-field theory with correlations (eft), a transverse random field spin-1 ising model on the simple cubic (z=6) lattice is studied. the phase diagrams, the behavior of critical points, transverse magnetization,  internal energy, magnetic specific heat are obtained numerically and discussed for different values of p the concentration of the random transverse field.

Conformers of [M(ABC)6] complex have been enumerated on the basis of computational group theory, where M is the central metal, and ABC is the ligand, bound to M through A. Based on the 16 conformers of the M(AB)6 core unit, 7173 conformers have been found for the [M(ABC)6] complex, which are assigned to nine point groups, 1 D3d, 4 D3, 4 S6, 5 C2h, 7 C3, 182 C2, 15 Cs, 23 Ci, and 6932 C1.