Research and Publications Archives

Congratulations to Joanna Wang, Recognized at 2025 Chicago Quantum Summit

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.”

Predictive “Mismatch” Leads to Carbon Capture Breakthrough

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.

New Quantum Chemistry Method to Unlock Secrets of Advanced Materials

Researchers in the Gagliardi Group at the University of Chicago have developed a powerful new computational method that bridges chemistry and physics to better explain how quantum effects drive transport properties in complex materials, from high-temperature superconductors to solar cell semiconductors. Led by Prof. Laura Gagliardi, the work introduces a unified framework that captures both local electronic behavior and global charge transport.

The study, first authored by Daniel King and co-first authored by Bhavnesh Jangid, builds on the Localized Active Space (LAS) framework originally developed by Matthew Hermes and demonstrates how this new approach can accurately model challenging systems such as hydrogen chains and p–n junctions, key components of modern electronic and energy technologies. Published in Nature Communications, the research provides a new toolkit for understanding, and ultimately designing, materials with extraordinary quantum-driven properties.

Read the full article here.

Congratulations to Shreya Verma, Winner of the PCCP Poster Award at TCS-2025

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.

Daniel King Advances Quantum Chemistry with New AI Breakthrough

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

Shaping the Future of Materials: Prof. Laura Gagliardi and UChicago’s Reticular Revolution

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.”

Joanna Wang Wins Poster Award at the Chicago Quantum Summit

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

New Workflow Enables Multireference-Quality Machine-Learned Potentials for Molecular Simulations

Aniruddha Seal, Matthew Hennefarth, Professors Laura Gagliardi and Andrew Ferguson, and Professor Michele Parrinello (Italian Institute of Technology, Genoa) and his group have developed a workflow to train machine-learned potentials beyond Kohn-Sham DFT. At its core is WASP – the Weighted Active Space Protocol — an algorithm that assigns consistent active spaces across diverse geometries, enabling multireference-quality machine learned potentials (MLP) and overcoming a long-standing barrier to incorporating multireference electronic structure in MLPs.

Discover more about this breakthrough and related research here.

Adam Fouda and Aniruddha Seal Publish Their First Papers

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 Advances Research in Safer Hydrogen Storage and Transport

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.