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Author Archives: Mónica Lugo

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.

Welcoming Jeffrey Tejada to the Gagliardi Group

We are happy to welcome Jeffrey Tejada to the Gagliardi Group as a new graduate student. Jeff joins the group with a strong background in computational chemistry and quantum science, having conducted research at Brown University and through multiple SULI internships. His prior work includes studies of entanglement in the Hubbard model, applications of machine learning to accelerate lattice QCD calculations, and investigations of finite-size effects in Quantum Monte Carlo simulations. He has also been actively involved in undergraduate education in quantum information science and quantum computing.

We are delighted to have Jeff join the group and look forward to his contributions and future research in the Gagliardi Group.

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.

Joanna Wang Receives Honorable Mention in PME Outstanding Teaching Awards

The Pritzker School of Molecular Engineering (PME) at the University of Chicago has recognized Joanna Wang with an Honorable Mention in the 2024–2025 PME Outstanding Teaching Awards. The distinction highlights her exceptional dedication to teaching, mentorship, and support of PME’s academic mission.

According to Senior Instructional Professor and Master of Engineering Program Director Terry D. Johnson, both faculty and students took notice of Joanna’s commitment in the classroom. “Your efforts were noticed and appreciated by faculty and students alike,” Johnson wrote in the announcement. “It is one of my most pleasant duties to recognize that appreciation.”

Awardees were acknowledged during PME’s Holiday Party, where the community gathered to celebrate the accomplishments and contributions of teaching staff across the program.

The honor reflects her hard work, attention to student experience, and dedication to supporting the university’s teaching mission. Her recognition serves as an inspiring example of the impact that thoughtful, student-centered teaching can have within the academic community.

Congratulations, Joanna!

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.

Gagliardi Group Celebrates the Holiday Season with a Fun Dinner Gathering

The Gagliardi Group came together in high spirits for a lively and memorable holiday celebration, embracing the excitement and joy that define this festive time of year. This year’s event featured a catered dinner showcasing A Taste of Italy at Your Table menu, along with a spirited Secret Santa gift exchange that kept everyone laughing and engaged.

The night was all about enjoying each other’s company: sharing stories, discovering the surprises behind each gift, and simply having a great time together. With plenty of fun moments and a fantastic meal, the gathering offered a chance for everyone to unwind and connect in a relaxed, upbeat setting.

Looking ahead, the Gagliardi Group is energized by the momentum of 2025 and the strong sense of teamwork that continues to grow within the group. Celebrations like this highlight the importance of coming together, appreciating one another, and carrying that positive spirit into the year to come.

Here’s to a wonderful holiday season and a bright year 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.”

A Warm Welcome to Our New Postdocs: Dr. Eun Mi Kim and Dr. Arpan Choudhury

We are excited to welcome Dr. Eun Mi Kim and Dr. Arpan Choudhury as the newest postdoctoral researchers joining the Gagliardi Group.

Eun Mi recently completed her Ph.D. in Chemical Engineering at Penn State University, where her work integrated advanced computational methods with molecular-scale design. She also earned an M.S. in Chemistry (2019) and a B.S. in Chemical Engineering (2017) from the Ulsan National Institute of Science and Technology (UNIST), reflecting her strong interdisciplinary training across chemistry and engineering.

Arpan joins us after completing his Ph.D. in Theoretical and Computational Chemistry at the Indian Association for the Cultivation of Science, where he focused on developing and applying electronic structure methods. His academic background includes an M.Sc. in Chemistry from the University of Hyderabad (2018) and a B.Sc. in Chemistry from the University of Calcutta (2016), marking a steady progression toward expertise in theoretical chemistry.

Both Eun Mi and Arpan bring deep computational experience, diverse scientific perspectives, and enthusiasm for tackling challenging problems in chemical research. We are thrilled to have them on board and look forward to the contributions they will make to our community.

Welcoming Yi Deng to the Gagliardi Group

We are delighted to welcome Yi Deng to the Gagliardi Group!

Yi recently earned his B.S. in Chemistry from Peking University (2025). During his time there, he worked with Prof. Chen Li on the analytic structure of wave functions, uncovering a factorized form of the ground state and developing a ladder-operator approach for excited states using supersymmetric quantum mechanics.

Welcome Yi—we are thrilled to have you on board!