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.
We are delighted to share that Shreya Verma has been awarded the Poster Presentation Award by Physical Chemistry Chemical Physics (PCCP) at the Theoretical Chemistry Symposium (TCS) 2025, held at IIT Bombay from 2–5 December, 2025. Her poster, titled “Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles”, was recognized for its quality, clarity, and innovative spirit.
This recognition celebrates the excellence of her research, and Shreya’s work continues to exemplify outstanding contributions in theoretical and computational chemistry.
A big congratulations to Shreya for this well-deserved achievement! Wishing her many more milestones ahead.
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