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...

The influence of transition metal complexes as catalysts upon the activity and selectivity of hydroformylation reactions has been extensively investigated during the last decades. Nowadays computational chemistry is an indispensable tool for elucidation of reaction mechanisms and for understanding the various aspects which govern the outcome of catalytic reactions. This review attempts to surve...