The Gagliardi Group addresses the most compelling challenges of our planet related to clean energy.

We model actinide and transactinide chemistry, with the aim of understanding the electronic structure and chemical bonding of molecular species both in their ground and excited states.

We model catalysis, spectroscopy and photochemistry of molecular systems containing transition metals and catalytic phenomena involving metal or metal-oxide clusters attached to a support, such as metal-organic frameworks (MOFs).

Classical force field-based simulation methods overcome the system size limitations of quantum chemical simulation methods to model several phenomenal.

We develop electronic structure methods to model strongly correlated systems, including organic compounds, transition-metal, actinide and lanthanide complexes, and qubit candidates.

We use machine learning algorithms to parameterize models to make useful predictions from theoretical and experimental data.

Metal-organic frameworks (MOFs) are crystalline, porous, extended structures, which link transition metal ions by anionic organic linkers.

We develop electronic structure protocols to study magnetic properties of molecular systems and materials and to assess their potential as spin-qubits.

Quantum computers are inherently powerful tools in quantum chemistry because of their ability to prepare superpositions of states and perform unitary transformations.

Photoinduced physical and chemical processes in molecules are central to many applications in the chemical industry including photoredox catalysis, organic synthesis, and design of photosensitizers and photoluminescent materials.