Category Archives: Research and Publications

Exciting progress from Daniel King, whose work with the Gagliardi Group and collaborators has led to the development of CEONet, a new AI method that predicts properties of quantum orbitals with unprecedented speed and physical intuition.

By building physics directly into the model, Daniel has tackled one of the core challenges of orbital analysis—the parity problem—opening the door to faster, more automated interpretation of electronic structure and accelerating advanced quantum chemistry methods.

A major step forward for computational chemistry and a great example of Daniel’s innovative approach to bridging AI and quantum science.

Read the article: New AI Method Predicts Properties of Quantum Orbitals with Intuitive Speed

We are pleased to share a comprehensive new article showcasing the University of Chicago’s pioneering contributions to the rapidly evolving field of reticular chemistry. The piece highlights how Metal-Organic Frameworks (MOFs) and related materials are moving from serendipitous discovery to true atomic-level design—an inflection point now recognized globally following the 2025 Nobel Prize in Chemistry.

At the center of this movement is Professor Laura Gagliardi, whose theoretical and computational leadership is shaping the next generation of materials for sustainable energy and environmental impact. Her collaborations with Nobel Laureate Omar Yaghi and her direction of the DOE-funded Energy Frontier Research Center (EFRC) demonstrate how computation, synthetic chemistry, and artificial intelligence can work in tandem to accelerate breakthroughs—from more efficient atmospheric water harvesting to predictive catalyst discovery.

The article also highlights the broader UChicago ecosystem advancing the MOF frontier:
– John Anderson’s conductive, magnetic, and spintronic MOFs
– Wenbin Lin’s nanomedicine platforms for targeted cancer therapy
– Jiwoong Park’s wafer-scale MOF and COF integration for next-generation electronics
– Dmitri Talapin and Paul Alivisatos’s foundational methods for building functional nanoscale components

Together, their work illustrates how UChicago researchers are expanding the impact of MOFs across energy, medicine, catalysis, and advanced computing—while defining the future of rational materials design.

Read the full story:
“The Reticular Revolution: UChicago Chemists Move from Discovery to Design with Metal-Organic Frameworks.”

We are thrilled to share that Joanna (Qiaohong) Wang received second place overall in the poster competition at the eighth annual Chicago Quantum Summit. Her poster, “Sample-based quantum diagonalization as parallel fragment solvers for the localized active space self-consistent field method,” was recognized among 76 participants from 12 Midwestern institutions.

Congratulations, Joanna, and kudos to all the winners and participants for advancing quantum research in the Midwest!

Read more from the Chicago Quantum Exchange: Five researchers recognized with poster awards at eighth annual Chicago Quantum Summit

The Gagliardi Group recently came together to celebrate an exciting milestone: the first papers by Aniruddha Seal and Adam Fouda.

We are so proud of their hard work and dedication to advancing research in our field. This achievement is a testament to their perseverance and the collaborative spirit of our group.

Congratulations, Adam and Aniruddha — the first of many to come!

Dr. Mukunda Mandal, Professors Laura Gagliardi and John Anderson, together with Professor Omar Farha at Northwestern University, have developed a novel catalyst design that enhances the safety and efficiency of hydrogen storage and transport.  By engineering metal–sulfur active sites within metal–organic frameworks, the team has improved Liquid Organic Hydrogen Carriers (LOHCs), enabling hydrogen to be stored and delivered in a stable, liquid form compatible with existing fuel infrastructure.  This advancement marks an important step toward practical and safer hydrogen fuel technologies.

Discover more about this breakthrough and related research here.

University of Chicago Professor Laura Gagliardi is earning recognition for her transformative work on covalent organic frameworks (COFs), materials poised to revolutionize carbon capture.  Collaborating with UC Berkeley’s Omar Yaghi, her team developed COF-999, a porous structure enhanced with amines to efficiently and durably capture CO2 from the atmosphere.

“This material could act as a giant air purifier, helping us achieve carbon neutrality,” Gagliardi says.

Her work, published in Nature, underscores the potential of COFs in climate mitigation and aligns with the University’s Institute for Climate and Sustainable Growth.  Beyond research, Gagliardi is committed to mentoring future scientists, fostering innovation for a sustainable planet.

You can read the full story on her visionary work and its impact on the fight against climate change here:

• UChicago News
• Nature

We are excited to announce that the Gagliardi Group, as part of the collaborative team with scientists from qBraid and MIT, has been selected as a performer in Phase 2 of the Wellcome Leap Quantum for Bio program. Our team is working to optimize fragmentation-based hybrid quantum-classical algorithms for healthcare applications, with the ultimate goal of running these algorithms on quantum hardware.

A special congratulations to Ruhee D’Cunha, who is working alongside Kanav Setia of qBraid Co.

Learn more here.