Computational Modelling of Molecular Nanomagnets

Prof. Gopalan Rajaraman is a Institute Chair Professor at the Department of Chemistry of the Indian Institute of Technology Bombay, Mumbai, India. His research focuses on modelling the magnetic properties of molecular magnets, using DFT and ab initio methods. Prof. Rajaraman has published more than 200 research articles in lanthanide magnets, {3d-4f} SMMs, transition metalsingle-ion magnets, polynuclear single molecule magnets etc. Recently his group is utilizing DFT and ab initio methods to predict robust SMMs based on coordination and endohedral fullerene molecules, many of which are proved by experiments.

• Ab initio investigation of anisotropic magnetism and magnetization blocking in metal complexes.- Analytical derivations for the description of magnetic anisotropy in transition metal complexes.- Calculations of Magnetic Exchange in Multinuclear Compounds.- Exact diagonalization techniques for quantum spin systems.- Modeling magnetic properties of actinide complexes.- Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights.- Ab initio Modelling of Lanthanide Based Molecular Magnets: Where to from Here?.- Molecular Magnets on Surfaces: in silico recipes for a successful marriage.- Theoretical Approaches for Electron Transport through Magnetic Molecules.