Axes de Recherche

Our main works focus on Relativistic Computational Chemistry and DFT Modeling of Heavy and f-element Complexes, including the following non exhaustive topics:

1.     Modeling of high selective ligand for lanthanides(III) and actinides(III) separation related to nuclear waste reprocessing.

2.     Redox and reactive properties of uranium complexes in multiple oxidation states.

3.     Magnetic properties, Ferro and Antiferromagnetic Coupling, Exchange interactions Constant, Broken Symmetry approach.

4.     Physicochemical properties, Theoretical vibrational IR, Raman and UV analysis, Energy Bonding Analysis (EDA) of Metal- ligand and metal-metal nature bond, role of f orbitals.

5.     Selective reactions, Intrinsic Reaction Coordinates IRC, solvation effects and others.