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Farewell and best wishes to Dr. Adam Fouda

The Gagliardi Group recently celebrated and said farewell to Adam Fouda, who has completed his fellowship as the Eric and Wendy Schmidt AI in Science Postdoctoral Fellow.

Adam has been a valued member of our group, and we are grateful for his contributions, enthusiasm, and the time he spent with us. It was wonderful to celebrate this milestone together and recognize all that he has accomplished during his fellowship.

We wish Adam all the very best in his next chapter and look forward to seeing all that he will accomplish in the future!

Congratulations, Adam!

Welcoming New Members and a Visiting Researcher to the Gagliardi Group

The Gagliardi Group is pleased to welcome Ming-Hsiu Hsieh and Ankit Mathanker as new postdoctoral scholars, and Masari Watanabe as a visiting researcher. We are excited to have them join our research community and look forward to the perspectives and expertise they will bring to our work at the intersection of computational chemistry, quantum science, materials modeling, and emerging computational methods. We are also grateful to them for bringing wonderful treats from Taiwan and Japan to share with the group.

Ming-Hsiu Hsieh joins the Gagliardi Group as a postdoctoral scholar after completing his Ph.D. in Theoretical Chemistry at Northwestern University, where he worked with Prof. Roel Tempelaar. He previously earned a Ph.D. in Computational Chemistry from National Yang Ming Chiao Tung University in Taiwan.

Ming-Hsiu’s research focuses on emerging quantum phenomena at the interface of quantum and classical mechanics. His interests include quantum dynamics, light–matter interactions, and reaction mechanisms, with a particular emphasis on developing efficient and accurate methods for simulating realistic experimental settings. His interdisciplinary background in theoretical and computational chemistry, quantum electrodynamics, and nanoscience will bring valuable new perspectives to the group.

Ankit Mathanker joins the Gagliardi Group as a postdoctoral scholar following the completion of his Ph.D. in Chemical Engineering and Scientific Computing at the University of Michigan. His research brings together atomistic modeling, reaction kinetics, scientific machine learning, and artificial intelligence for applications in materials science, energy, catalysis, and sustainability.

Ankit has worked extensively with density functional theory, molecular dynamics, machine-learning interatomic potentials, and high-throughput computational workflows. His recent research includes modeling metal–electrolyte interfaces using machine-learning potentials and developing agentic AI approaches for autonomous transition-state discovery in quantum chemistry. His combination of computational chemistry, materials modeling, and emerging AI methodologies will complement and expand the research directions of the group.

Masari Watanabe will join the Gagliardi Group as a visiting researcher for 10 days. Masari is currently a researcher at the University of Tokyo and Quemix in Japan, where his work focuses on quantum computing and computational approaches to quantum many-body and materials problems.

His research interests include quantum algorithms for initial-state preparation, hybrid quantum–classical simulations combining quantum circuits with tensor-network methods, and downfolding and embedding approaches for constructing effective Hamiltonians in strongly correlated systems. He also has extensive experience in computational materials modeling and the study of disordered and amorphous materials. We look forward to the opportunity to exchange ideas and explore connections between his work in quantum computing and many-body physics and the research of the Gagliardi Group.

We are delighted to welcome Ming-Hsiu, Ankit, and Masari to the group and look forward to their contributions and collaborations in the months ahead.

Laura Gagliardi Receives 2027 Henry H. Storch Award in Energy Chemistry

We are delighted to share that Laura Gagliardi has been awarded the 2027 Henry H. Storch Award in Energy Chemistry by the American Chemical Society. The award recognizes her pioneering contributions to theoretical and computational chemistry and their application to catalyst design, carbon capture, energy-relevant materials, and the global transition toward a more sustainable energy future.

This honor reflects Laura’s longstanding commitment to developing computational tools that enable the design of better catalysts and materials to address critical challenges in energy and sustainability. She shares this recognition with the students, postdocs, and collaborators whose creativity and dedication drive the group’s research.

Congratulations, Professor Gagliardi!

Read the full news story here.

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.

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!