Category Archives: Research and Publications

Laura Gagliardi’s research at the intersection of quantum chemistry, quantum computing and clean energy is featured in the National Quantum Algorithm Center’s (NQAC) Grand Challenges series at the Illinois Quantum and Microelectronics Park (IQMP).

Gagliardi and collaborators from the University of Chicago, PsiQuantum and UL Research Institutes are exploring how quantum computing could help design better catalysts for clean-energy technologies such as green hydrogen production, carbon dioxide utilization and fuel cells.

The project, Quantum Algorithms for Strongly Correlated Metalloporphyrins in Electrocatalysis, focuses on developing practical quantum algorithms to more accurately model complex chemical systems that are difficult for conventional computational methods to simulate.

By combining quantum algorithms, computational chemistry, materials discovery and experimental data, the team is working toward a pathway for using fault-tolerant quantum computing to accelerate catalyst discovery and advance energy-relevant technologies.

Read the full IQMP article here.

A new end-to-end, machine-learning-guided workflow developed by the Gagliardi Group is helping bridge the gap between computational materials discovery and real-world application.

Working through the Center for Advanced Materials for Environmental Solutions (CAMES), the team used the approach to design and help synthesize two new zinc-based metal-organic frameworks, UCHI-1 and UCHI-2, for methane separation. The materials demonstrate high-performing gas adsorption and separation while offering a more efficient path from computational design to experimental validation and potential industrial use.

Led by postdoctoral scholar and first author Andrea Darù, the work brings together data mining, machine learning, materials design, synthesis, and experimental testing in a single discovery cycle—helping overcome a key challenge in materials research: promising computational discoveries often never make it to the laboratory or beyond.

Read the full story and learn more about the research in the Journal of the American Chemical Society: Machine learning smooths the road from idea to real-world climate impact

We are excited to celebrate Yi Deng’s first research paper, “Resolving the Structures of AlM₂O₄⁺ (M = Fe, Co) through Multireference Methods.” In this work, Yi and collaborators combine advanced multireference electronic structure methods with density functional theory to resolve the challenging structures and electronic states of binuclear transition metal oxide clusters. Their study demonstrates that the experimental infrared photodissociation spectra arise from the coexistence of two low-spin structural isomers and highlights the importance of ligand-field effects in determining the properties of these complexes. This work showcases the power of modern multireference methods for tackling complex transition metal systems and marks an exciting milestone in Yi’s research career.

Congratulations, Yi, on this outstanding first publication!

Congratulations to Gagliardi Group student Joanna Wang, first author of a new PNAS paper demonstrating how today’s quantum computers can be combined with classical computing to tackle one of chemistry’s most challenging problems.

Working with collaborators at the University of Chicago and IBM, Joanna helped develop LASSQD, a hybrid computational framework that accurately models the complex electronic structures of molecules using current quantum hardware. The work opens new possibilities for research in catalysis, energy, and chemical discovery while showcasing the real-world potential of hybrid quantum computing.

Read the full story here.

Professor Laura Gagliardi was recently featured in Chemical & Engineering News‘s special issue commemorating 250 years of chemistry in the United States.

In the article, Gagliardi discusses the essential role of chemistry in enabling the clean energy transition and the responsibility of chemists to continue driving innovation in this area. As she notes, “Chemists are at the center of this revolution, and we have to keep playing a role.”

The feature highlights the contributions of the chemistry community to addressing global energy challenges and advancing sustainable technologies.

Read the LinkedIn post and full article here.

The Gagliardi Group recently came together to celebrate Brian Wang’s first paper. His paper, “Mg²⁺ Catalyzes Nonenzymatic RNA Primer Extension through a Concerted Outer-Sphere Mechanism,” reflects the hard work, persistence, and curiosity he brought to this project.

We are excited to recognize this accomplishment and grateful for the collaborative spirit that makes moments like these possible.

Congratulations, Brian!  We are happy to celebrate this achievement with you!

We are pleased to announce the publication of our recent Chemical Reviews article:

“Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications.”

This Review presents a comprehensive overview of multireference embedding and fragmentation strategies developed to address strong electronic correlation in molecules and materials. We survey a range of embedding frameworks, with particular emphasis on Density Matrix Embedding Theory (DMET) and Localized Active Space (LAS)–based methods.

The article further examines how classical embedding concepts inform emerging quantum computing strategies, including fragmentation-compatible ansätze and hybrid quantum–classical workflows. Particular attention is given to scalability and the progression from model Hamiltonians to chemically realistic systems, such as transition metal complexes and extended materials.

We hope this Review serves both as a reference for researchers entering the field and as a roadmap for future developments at the interface of multireference electronic structure, embedding methodologies, and quantum computing for chemical systems.

We are grateful to all co-authors for their insightful contributions and collaboration throughout this effort.

In 1926, Erwin Schrödinger introduced an equation that would fundamentally reshape our understanding of the microscopic world. One hundred years later, the Schrödinger equation remains the cornerstone of modern chemistry and materials science—powering discoveries that range from molecular design to advanced energy technologies.

To mark this centennial, the American Chemical Society’s news magazine, Chemical & Engineering News (C&EN), published a commemorative feature examining the equation’s profound and lasting influence. Among the experts invited to reflect on its impact is University of Chicago Department of Chemistry Professor Laura Gagliardi, whose work sits at the forefront of theoretical and computational chemistry.

“Today, chemistry without the Schrödinger equation is simply unthinkable,” Gagliardi notes in the feature, underscoring how deeply embedded quantum mechanics has become in the fabric of chemical research.

Over the past century, what began as a bold theoretical framework has evolved into an indispensable predictive tool. From mapping electronic structure to guiding the rational design of catalysts and functional materials, the Schrödinger equation enables scientists to probe chemical systems with extraordinary precision. Now, as artificial intelligence and quantum computing mature, researchers are finding powerful new ways to solve and extend Schrödinger’s original formulation—opening doors to discoveries once thought computationally out of reach.

Professor Gagliardi’s contributions highlight how quantum theory, advanced algorithms, and high-performance computing are converging to accelerate innovation across chemistry and materials science. The centennial is not merely a celebration of a historic equation, but a reminder that its influence continues to expand into new scientific frontiers.

Read the full C&EN feature here: https://shorturl.at/goaaL

Joanna Wang, a Ph.D. student in the Gagliardi Group, was recognized at the 2025 Chicago Quantum Summit for her outstanding research in quantum computing. She received second-place honors in the research poster competition for her work on sample-based quantum ionization, a method that could significantly improve how future quantum computers model complex chemical systems.

The Summit drew record attendance this year, highlighting Chicago’s growing role as a global quantum hub. Joanna’s work, supported by an IBM grant, explores how hybrid quantum–classical approaches can push beyond the limits of classical algorithms and make quantum technologies more practical and scalable.

Read more in the full article: “UChicago Researchers Recognized at 2025 Chicago Quantum Summit.”

Researchers in the Gagliardi Group have uncovered a new strategy for improving materials used in direct air capture of carbon dioxide. The work, published December 21 in the Journal of the American Chemical Society (JACS), was selected as an Editor’s Choice for its scientific impact.

Led by Prof. Laura Gagliardi in collaboration with Nobel laureate Prof. Omar Yaghi (UC Berkeley), the study was carried out by first author Hilal Daglar, a postdoctoral researcher in the Gagliardi Group. By investigating discrepancies between computational predictions and experimental results, the team identified residual water as a key factor limiting CO₂ capture in covalent organic frameworks (COFs).

This insight led to a simple design rule: introducing hydrophobic pore environments during synthesis prevents water retention and improves carbon capture efficiency. The research was conducted within the Center for Advanced Materials for Environmental Solutions (CAMES) and highlights the power of theory–experiment collaboration in materials discovery.

Read the full article here.