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

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Research Subjects

We develop novel quantum chemical methods and apply them to study phenomena related to sustainable energies. We are interested in modeling molecular species, materials, and interfaces.  We develop electronic structure theories, machine learning protocols, and combine quantum and classical simulation techniques.

  • Actinides

    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.

    Catalysis

    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 Simulations

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

  • Electronic Structure

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

    Machine Learning

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

    Reticular Frameworks

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

  • Molecular Qubits and Magnets

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

    Quantum Computing

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

    Photochemistry

    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.

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What We Do

We develop and employ advanced quantum and classical simulations as well as data science to discover and understand the next generation of chemical systems and materials: catalysts that are more sustainable, photovoltaics that are more efficient, and qubits that are more reliable.

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News

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Jun 2025
Congratulations to Dr. Arturo Sauza de la Vega on His Successful PhD Defense

We are thrilled to congratulate Dr. Arturo Sauza de la Vega on the successful defense of his PhD thesis, “Multireference Studies of Transition Metal and Actinide Containing Molecular Systems”, at Continue reading Congratulations to Dr. Arturo Sauza de la Vega on His Successful PhD Defense

May 2025
Farewell and Congratulations to Dr. Mukunda Mandal

We are proud, and a bit heavy-hearted, to bid farewell to Dr. Mukunda Mandal as he embarks on an exciting new chapter in his career.  Mukunda has accepted a position Continue reading Farewell and Congratulations to Dr. Mukunda Mandal

May 2025
Bhavnesh Jangid receives Olshansky Graduate Student Travel Award

We’re excited to announce that Bhavnesh Jangid has been selected for the Olshansky Graduate Student Travel Award. This award will support his attendance at the 55th Midwest Theoretical Chemistry Conference Continue reading Bhavnesh Jangid receives Olshansky Graduate Student Travel Award