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Author Archives: Mónica Lugo

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!