Research activity Key Research Lines

Key Research Lines

Nanographenes and AI for Quantum Gates (FIS Starting Grant)

This is our newest and most ambitious research line. We are designing quantum gates employing open-shell nanographene structures. By combining ab initio methods with Artificial Intelligence, we aim to engineer carbon-based nanostructures with specific magnetic ground states suitable for quantum logic operations. This project represents a leap forward in the search for scalable, molecule-based quantum computing architectures. This project is funded by the Italian Science Fund (FIS - "Italian ERC") starting grant project "iPAWNS".

Molecular Qubits on Surfaces

To realize practical devices, molecular qubits must be organized on substrates without losing their quantum coherence. We model the complex interplay between Molecular Spin Qubits (MSQs), specifically metallocenes and various surfaces (e.g., superconducting Pb(111), gold): https://pubs.rsc.org/en/content/articlelanding/2024/sc/d4sc03290j. Our periodic DFT simulations guide the engineering of interfaces that preserve spin coherence and control spin delocalization in single molecules and molecular monolayers: https://www.science.org/doi/10.1126/sciadv.adu0916.

Fundamental Lanthanide Magnetism and Dynamics

We possess deep expertise in modeling the static and dynamic properties of Lanthanide-based Single Molecule Magnets (SMMs). By multiconfigurational methods (CASSCF), we perform ab initio modeling of magnetic anisotropy to design SMMs that operate over a wide temperature range. For instance, our results established the "f(n+7) rule," proving that lanthanides differing by seven f-electrons exhibit identical magnetic anisotropy orientations: https://pubs.acs.org/doi/10.1021/jacs.1c02502. We also explore exchange coupling in polynuclear and heterospin systems containing rare earths (2p-3d-4f).

Spin-Electric Coupling and Multifunctionality

Using multiscale techniques, we also investigate how external stimuli, such as electric fields and light, can manipulate quantum states. These models are paving the way for molecules that can be controlled by electric fields or light, which are essential for initialization, addressability, and scalability of future spintronic devices. Within this framework, our research has recently identified a large spin-electric coupling in chiral dysprosium complexes: https://pubs.acs.org/doi/10.1021/jacs.5c10840.