Computational modeling of rare earth compounds and materials

Computational approaches are used to describe a wide range of rare earth-based compounds. The origin of the absorption in the near infrared region observed for nanoparticles of lanthanide oxides is ascribed to the ligand-to-metal charge transfer states. The limitations of the primary thermometer based on the Boltzmann distribution of thermally coupled levels in upconversion process are established by the simulation of the rate equations. Novel primary thermometers were proposed from the solution of the rate equations for the excitation spectrum and were validated for Eu(III) in different matrices (e.g., solid-state, aqueous solutions, glasses, nanoparticles). The molecular structures of new lanthanide complexes synthesized via mechanochemistry were inferred from the comparisons of experimental emission spectra and simulated ones obtained with the JOYSpectra web platform.