Research
Our research uses theoretical and computational chemistry to understand molecular structure, bonding and reactivity across very different scales. We combine the development of fundamental chemical concepts with applications ranging from molecules in space to the design of functional molecular systems for health, forensics, energy, sensing and sustainability. These activities are organised around three interconnected research themes.
Chemical Bond Theory &
Foundations of Chemistry
Our work in chemical bonding addresses foundational questions about why atoms bind, how electronic structure determines molecular stability and geometry, and how bonding can be described beyond conventional orbital-based models. A central theme is the continued development of interference energy analysis (IEA), which quantifies the role of quantum interference in chemical bonding within a unified valence-bond framework. We also investigate how quasi-classical electrostatic and steric effects compete with genuinely quantum-mechanical contributions in determining molecular geometries and isomeric preferences. This work provides a microscopic foundation for other areas of our research and supports more rigorous interpretations of reactivity, stability, and molecular transformations.
Selected Publications
T. M. Cardozo, D. W. O. de Sousa, F. Fantuzzi, M. A. C. Nascimento. The Chemical Bond as a Manifestation of Quantum Mechanical Interference: Theory and Applications of the Interference Energy Analysis Using SCGVB Wave Functions. Comprehensive Computational Chemistry, 2024, 1, 552–588. DOI: 10.1016/B978-0-12-821978-2.00027-1.
L. Araujo, F. Fantuzzi, T. M. Cardozo. Chemical Aristocracy: He₃ Dication and Analogous Noble-Gas-Exclusive Covalent Compounds. J. Phys. Chem. Lett. 2024, 15, 3757–3763. DOI: 10.1021/acs.jpclett.4c00826.
F. Fantuzzi, T. M. Cardozo, M. A. C. Nascimento. Nature of the Chemical Bond and Origin of the Inverted Dipole Moment in Boron Fluoride: A Generalized Valence Bond Approach. J. Phys. Chem. A 2015, 119, 5335–5343. DOI: 10.1021/jp510085r.
Astrochemistry, Astrobiology
& the Origin of Life
Our group investigates the formation, stability, spectroscopy and reactivity of molecules in space, from diffuse interstellar clouds to icy grains, comets and planetary environments. We model radiation-driven chemistry under extreme astrophysical conditions, exploring how molecular complexity develops in environments relevant to prebiotic chemistry and the origins of life. Our work also supports the interpretation of astronomical observations, interstellar-ice experiments and energetic processing in conditions where laboratory data remain limited. Through international collaborations, we connect molecular-scale chemistry with the broader chemical evolution of the Universe.
Selected Publications
M. D. Dickers, D. V. Mifsud, N. J. Mason, F. Fantuzzi. Multiscale Perspectives on Solid-Phase Astrochemistry: Laboratory, Computation, and Open Questions. Space Sci. Rev. 2025, DOI: 10.1007/s11214-025-01228-9.
J. Londoño-Restrepo, S. Gómez, H. M. Quitián-Lara, F. Fantuzzi, A. Restrepo. More π, please: What drives the formation of unsaturated molecules in the interstellar medium? Chem. Sci. 2025, 16, 3051–3065. DOI: 10.1039/D4SC07986H.
J. Zhang, A. T. Muiña, D. V. Mifsud, Z. Kaňuchová, K. Cielinska, P. Herczku, K. K. Rahul, S. T. S. Kovács, R. Rácz, J. C. Santos, A. T. Hopkinson, L. Craciunescu, N. C. Jones, S. V. Hoffmann, S. Biri, I. Vajda, I. Rajta, A. Dawes, B. Sivaraman, Z. Juhász, B. Sulik, H. Linnartz, L. Hornekær, F. Fantuzzi, N. J. Mason, S. Ioppolo. A systematic IR and VUV spectroscopic investigation of ion, electron, and thermally processed ethanolamine ice. Mon. Not. R. Astr. Soc. 2024, 533, 826–840. DOI: 10.1093/mnras/stae1860.
Functional Molecular Design
& Characterisation
We apply theoretical and computational chemistry to the design and characterisation of functional molecules and materials for health, forensics, sensing, energy and sustainability. Our work connects electronic structure, reactivity and molecular function to guide experiments and identify promising molecular architectures. Key areas include main-group and boron chemistry, with emphasis on unconventional bonding, low-valent species, small-molecule activation and metal-free catalysis; bioactive molecules and molecular therapeutics, including systems relevant to neglected tropical diseases; molecular sensing, bioimaging and forensic science, where we model recognition, spectroscopic and photophysical properties and support molecular identification and analytical interpretation; and energy and sustainable materials, including systems for catalysis, storage and environmentally relevant applications. Across these areas, quantum-chemical and multiscale modelling connects fundamental molecular understanding with functional design.
Selected Publications
P. H. R. Oliveira, M. O. Rodrigues, C. D. G. da Silva, J. Bohlen, M. Arrowsmith, A. Jayaraman, L. Lubczyk, F. Fantuzzi, E. N. da Silva Jr., H. Braunschweig. Straightforward Formation of Borirenes from Boroles and Dialkynes. Angew. Chem. Int. Ed. 2025, 64, e202423391. DOI: 10.1002/anie.202423391.
E. R. S. Paz, C. P. Souza, J. C. de Oliveira, R. G. Almeida, C. Herrera-Acevedo, S. Lakoh, G. A. M. Jardim, E. N. da Silva Junior, F. Fantuzzi. Ruthenium-Catalyzed C–H Alkenylation of Trypanocidal Naphthoquinones: A Mechanistic Benchmarking Study. ChemistryOpen 2026, 15, e202500465. DOI: 10.1002/open.202500465.
C. P. Souza, A. V. Verkhovtsev, A. V. Walker, N. J. Mason, A. V. Solov'yov, L. McElwee-White, M. Zlatar, F. Fantuzzi. Excited-state dissociation of (η⁴-diene)Ru(CO)₃ precursors for photo-assisted chemical vapour deposition. Phys. Chem. Chem. Phys. 2026, 28, 17804–17817. DOI: 10.1039/D6CP00843G.