Computational Modelling of Molecular Nanomagnets

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.

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• Química física
• Modelagem computacional e simulação
• Química inorgânica
• Engenharia mecânica
• Outras tecnologias e Ciências Aplicadas
• A física quântica (mecânica quântica e teoria quântica de campos)

Single Molecule Magnets (SMMs);Magnetic Anisotropy of Lanthanides/Actinides;Single-ion Magnets;Spin-transport of molecules;Theory of spin-phonon coupling in molecular magnets;Theory of pseudo-spin Hamiltonian approach;Molecules on surface