Dr Felipe Fantuzzi

The goal of the Fantuzzi Group is the application and development of modern methods based on computational quantum chemistry, aiming at the investigation of the electronic structure, bonding situation, and mechanistic aspects of novel main-group and organometallic compounds. Motivation arises from the fundamental interest in such molecular species, and much emphasis lies with the elucidation of their detailed electronic structures and reactivity patterns, thus disclosing potential applications in many fields, such as renewable energy, metal and metal-free catalysis, small-molecule activation, bioactive compounds, bioinorganic chemistry and biomimetic compounds, materials science and optoelectronic devices, and astrochemistry.

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The Fantuzzi Group's research has encompassed distinct single and multireference methods, such as density functional theory (DFT), complete active space self-consistent field (CASSCF), N-electron valence state second-order perturbation theory (NEVPT2), multireference configuration interaction (MRCI), spin-coupled generalized valence bond (SCGVB), natural bond orbital (NBO), and natural orbitals for chemical valence (NOCV) for the description of ground- and excited-state properties of molecular systems. Despite the long-lasting rivalry between approaches based on molecular orbital (MO) and valence bond (VB) methods, Felipe is enthusiastic about both chemical views, strongly believing that they can be used synergistically, with the ultimate goal of getting an in-depth understanding of the quantum nature of molecules.