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Author Archives: Mónica Lugo

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.

Read the article here.
Read the Q-NEXT LinkedIn post here.

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!