Our research interests broadly lie in the area of inorganic chemistry/computational chemistry with a particular emphasis on understanding the structure, bonding, reactivity and spectroscopic properties of inorganic complexes and materials. The leading motivation is to unravel electronic, magnetic and spectroscopic properties of transition-metal, lanthanide and actinide complexes that are involved in the field of catalysis and molecular magnetism at electronic structure level. We employ a variety of quantum chemical methods (density functional methods, highly correlated multiconfigurational methods, coupled-cluster methods, relativistic calculations) and establish structure-function relationship to design new generation catalysts for sustainable chemistry and chemical processes, and novel magnetic materials for Q-bits and information storage devices. Our work is in close collaboration with experimental groups involved in the study of electronic structure, magnetochemistry, catalysis and molecular spectroscopy.