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Dr Felipe Fantuzzi

Lecturer (Assistant Professor) in Chemistry

Theoretical and Computational

Dr Felipe Fantuzzi is a Lecturer in Chemistry at the University of Kent, Canterbury, United Kingdom. The Fantuzzi Group's research interests lie in the application and development of modern computational quantum chemistry methods for describing electronic structure, bonding, reactivity, and excited-state properties of novel main-group and organometallic compounds. The group's motivation goes from fundamentals to applications in fields such as small-molecule activation, metal and metal-free catalysis, bioactive and biomimetic compounds, molecular design, materials science, and astrochemistry.

Research Interests

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.

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.


A.    Electronic Structure and Reactivity of Main-Group and Organometallic Systems

F. Fantuzzi, Y. Jiao, R. D. Dewhurst, F. Weinhold, H. Braunschweig, B. Engels. Can a Wanzlick-like equilibrium exist between dicoordinate borylenes and diborenes? Chem. Sci. 2022, 13, 5118-5129

B.    Valence Bond Theory and the Interference Energy Analysis

F. Fantuzzi, W. Wolff, H. M. Quitián-Lara, H. M. Boechat-Roberty, G. Hilgers, B. Rudek, M. A. C. Nascimento. Unexpected reversal of stability in strained systems containing one-electron bonds. Phys. Chem. Chem. Phys. 2019, 21, 24984–24992. Hot PCCP Article.

C.    Molecular Astrochemistry: Structure and Spectroscopy

J. C. Santos, F. Fantuzzi, H. M. Quitián-Lara, Y. Martins-Franco, K. Menéndez-Delmestre, H. M. Boechat-Roberty, R. R. Oliveira. Multiply charged naphthalene and its C10H8 isomers: bonding, spectroscopy, and implications in AGN environments. Mon. Not. R. Astron. Soc. 2022, 512, 4669–4682.

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