Gagliardi Group Enjoys Summer Outing on the Chicago River and Lake
The Gagliardi Group recently came together for a summer outing aboard the River & Lake Sightseeing Boat Tour, operated by First Lady Chicago. The group had a wonderful time enjoying the city from a different perspective while taking in Chicago’s iconic architecture, skyline, and waterfront.
The outing provided a fun and relaxed opportunity for members of the Gagliardi Group to connect outside of the lab, enjoy time together, and celebrate the strong sense of community within the group. From the Chicago River to Lake Michigan, the scenic tour offered a memorable backdrop for conversation, camaraderie, and a well-deserved summer break.
It was a wonderful opportunity to strengthen connections, make lasting memories, and enjoy all that Chicago has to offer together.
Celebrating Dr. Shreya Verma’s Successful PhD Defense
It is with great pleasure that we celebrate Dr. Shreya Verma on the successful defense of her PhD in the Department of Chemistry at the University of Chicago!
Shreya’s dissertation, “Quantum Embedding and Localization Methods for Strongly Correlated Molecules and Materials,” advances computational approaches for studying strongly correlated molecular and materials systems through the development of new quantum embedding and localization methods.
We are delighted to celebrate this important milestone with Shreya and recognize her hard work, dedication, and many contributions throughout her graduate career. She has also been a wonderful colleague and an incredibly kind and positive presence in the group. While we will certainly miss having her around, we are excited to see what comes next.
Shreya will continue her research as a postdoctoral researcher at Columbia University, where we know she will do amazing things and make many more exciting contributions to the field.
Congratulations, Dr. Verma! We wish you all the best in this next chapter and look forward to following all that you accomplish!
Joanna Wang Featured in UChicago PME’s Engineering the Summer Series
Congratulations to Joanna Wang, who is featured in the University of Chicago Pritzker School of Molecular Engineering’s annual Engineering the Summer series.
In the interview, Joanna discusses her summer internship at PsiQuantum, where she is gaining experience in fault-tolerant quantum computing while expanding on her research in quantum algorithms for chemistry. She reflects on how the internship is broadening her perspective on the quantum computing ecosystem and shares her vision for developing quantum technologies that can accelerate discoveries in chemistry, materials science, energy, and medicine.
Read the full interview here.
Congratulations to Yi Deng on His First Research Publication
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!
Joanna Wang Leads Quantum Chemistry Breakthrough
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.
Welcoming Dr. Jinchan Liu to the Gagliardi Group
Dr. Jinchan Liu earned her Ph.D. in Molecular Biophysics & Biochemistry from Yale University in 2026 under the mentorship of Dr. Victor S. Batista. She previously received her M.S. in Molecular Biophysics & Biochemistry from Yale University in 2023 and completed her B.S. in Chemistry at Jilin University in 2020.
Dr. Liu’s research combines computational chemistry, molecular biophysics, and multiscale simulations to investigate the mechanisms of photosynthetic water oxidation and enzymatic catalysis. Her work has provided fundamental insights into hydrogen-bond networks, proton-coupled electron transfer, and water-mediated regulation in Photosystem II, advancing our understanding of biological energy conversion at the molecular level. Throughout her doctoral studies, she presented her research at numerous international conferences, including the Biophysical Society, Gordon Research Conferences, the American Chemical Society, and the Eastern Regional Photosynthesis Conference, and delivered invited seminars at Nankai University and the Biophysical Society Bioenergetics Subgroup. Her accomplishments have been recognized with the Yen Postdoctoral Fellowship, Graduate Research Awards, Best Poster Awards at the Photosynthesis Gordon Research Conference, and the Student Bioenergeticist Award from the Biophysical Society.
We are excited to welcome Dr. Jinchan Liu to the Gagliardi Group and look forward to the creativity, scientific insight, and expertise she will bring to our research community!
Celebrating Dr. Valay Agarawal’s Successful PhD Defense
It is with great joy that we celebrate Dr. Valay Agarawal for his successful PhD defense in the Department of Chemistry at the University of Chicago!
Valay’s dissertation, “GPU-Accelerated Multireference Methods for Polynuclear Transition Metal Complexes,” advances computational methods for studying complex transition metal systems through the development of efficient GPU-accelerated approaches.
We celebrated this important milestone with Valay, recognizing his hard work, dedication, and contributions throughout his graduate career.
Congratulations, Dr. Agarawal! We look forward to following your continued contributions to the field.
The Gagliardi Group Welcomes Dr. Pranoy Ray
Pranoy Ray earned his Ph.D. in Mechanical Engineering from Georgia Institute of Technology in 2026 under the supervision of Dr. Surya R. Kalidindi. He also received an M.S. in Computational Science and Engineering from Georgia Tech in 2024 and completed his B.Tech. in Metallurgical and Materials Engineering at the National Institute of Technology Durgapur in 2020.
Pranoy’s research focuses on computational materials science, materials informatics, and AI-driven molecular modeling, with expertise in Bayesian optimization, machine learning, and high-performance computing for developing robust process-structure-property relationships. Prior to joining the Gagliardi Group, he gained industry experience as a Data Science Manager and Materials Scientist Intern at Multiscale Technologies, where he developed active learning workflows for semiconductor, chemical, and national laboratory partners. His accomplishments include the Woodruff School Fellowship (2025), the Novelis Graduate Scholarship (2024), and the EIIF and CMS3 Fellowships, along with invited talks at Novelis, Trinity College Dublin, and major international conferences.
We are excited to welcome Pranoy to the Gagliardi Group and look forward to the innovative perspectives and expertise he will bring to our research!
Congratulations to Aniruddha Seal on Two Prestigious Awards
We are thrilled to announce that Aniruddha Seal has been awarded the Benjamin Ball Freud Merit Scholarship in recognition of his excellence in research. This prestigious fellowship will support Aniruddha for four academic quarters in Professors Laura Gagliardi and Andrew Ferguson’s labs, beginning in Autumn Quarter 2026 and continuing through Summer Quarter 2027.
In addition, Aniruddha has been selected to receive the AI + Science Travel Scholarship Fund 2026 from the Data Science Institute, supporting his participation in scientific conferences and the dissemination of his research.
Congratulations, Aniruddha! We are proud of your accomplishments and look forward to your continued success in the years ahead.
Yi Deng Receives Olshansky Graduate Student Travel Award
We are excited to announce that Yi Deng has been selected to receive the Olshansky Graduate Student Travel Award. This award will support attendance at the ICQC 2026 conference, where Yi will present a poster titled “Resolving the Structures of AlM₂O₄⁺ (M = Fe, Co) through Multireference Methods.”
Congratulations to Yi on this recognition and the opportunity to present this research at ICQC 2026!
Professor Laura Gagliardi Featured in C&EN’s 250-Year Retrospective on U.S. Chemistry
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.
Celebrating Brian Wang’s First Paper
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!
Professor Laura Gagliardi Awarded 2026 Schrödinger Medal
Professor Laura Gagliardi has been named the recipient of the 2026 Schrödinger Medal by the World Association of Theoretical and Computational Chemists (WATOC), one of the highest honors in theoretical chemistry. The award recognizes her pioneering contributions to multireference electronic-structure theory and its transformative applications in catalysis, carbon capture, and water harvesting materials.
Awarded during the centenary year of the Schrödinger equation, the medal highlights Professor Gagliardi’s leadership in advancing quantum chemistry through the development of Multiconfiguration Pair-Density Functional Theory (MC-PDFT) and Local Active Space (LAS) methods. These breakthroughs have enabled researchers to accurately model highly complex molecular systems that were previously beyond computational reach.
The impact of this work extends far beyond theory. Professor Gagliardi’s research has driven innovations in sustainable materials and catalyst discovery, helping address global challenges related to climate and energy.
“This recognition reflects the incredible collaborative environment at the University of Chicago and the outstanding students, postdocs, and colleagues I have had the privilege to work with throughout my career,” said Gagliardi.
Read the full announcement here.
Congratulations to Professor Laura Gagliardi Featured in Women in Energy Exhibit
This Women’s History Month, we are thrilled to congratulate Professor Laura Gagliardi for being featured in the Griffin Museum of Science and Industry’s Women in Energy exhibit. The installation celebrates women driving cleaner, more responsible energy solutions—a fitting recognition of Professor Gagliardi’s groundbreaking work. With women representing just 25% of the energy workforce, honoring leaders like her helps inspire the next generation of scientists. Join us in celebrating her achievements and visit the Griffin Museum this March to explore the exhibit!
Breaking Big Chemistry into Smaller Pieces: Embedding Methods for Strong Correlation
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.
The Schrödinger Equation at 100: A Century of Quantum Insight
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
Congratulations to Joshua Zhou on Achieving Candidacy
Please join us in celebrating Josh for successfully completing his candidacy exam. This significant milestone reflects his dedication, perseverance, and the hard work he has invested in his research journey.
We look forward to seeing Josh’s continued growth and the impactful contributions he will make in the years ahead!
Welcoming Melanie Burns as Research & Strategy Lead
We are delighted to welcome Melanie Burns as our new Research & Strategy Lead. In this role, Melanie will help advance our new and ongoing research initiatives, drive data sharing to enhance high-impact research, and foster growth through outreach and strategic partnerships.
Melanie holds a PhD from the University of Minnesota and brings a strong background in academic research administration and collaborative science. She has worked extensively with multidisciplinary teams on projects in catalyst design, nanoporous materials, and 3D printing of functional materials.
Welcoming Tim Strang to the Gagliardi Group
We are excited to welcome Tim Strang to the Gagliardi Group. Tim earned a B.A. in Physics and Mathematics from Dartmouth College in 2022, where he conducted research on machine learning applications to self-consistent field methods with Professor James Whitfield’s quantum information sciences group. He then worked as a data scientist at BlueSky Resources (now part of Waste Management), developing software for methane emissions monitoring in landfills and coal mines. As a graduate student, Tim’s research interests focus on the development of quantum embedding methods, particularly at the intersection of quantum chemistry and machine learning.
Welcome Tim! We look forward to your contributions to the Group’s research!
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.
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
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.