Theoretical study of systems with interest in molecular magnetism and electronics

2013

The project described in this thesis is motivated by a particular interest in Molecular Magnetism from a theoretical point of view. Molecular Magnetism, is still a thriving research field where some problems remain unexplored: A large amount of molecular systems are still theoretically unmanageable due to their huge computational requirements, while the standard software package cannot profit from the power of multiprocessor supercomputers. The scientific community would require a computational code to calculate the magnetic properties of mixed-valence clusters. A new magnetic POM, which needs only one magnetic ion to behave as SMMs, has appeared. A rationalization of its behaviour and an e…