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!
Joanna Wang Wins Poster Award at the Chicago Quantum Summit
We are thrilled to share that Joanna (Qiaohong) Wang received second place overall in the poster competition at the eighth annual Chicago Quantum Summit. Her poster, “Sample-based quantum diagonalization as parallel fragment solvers for the localized active space self-consistent field method,” was recognized among 76 participants from 12 Midwestern institutions.
Congratulations, Joanna, and kudos to all the winners and participants for advancing quantum research in the Midwest!
Read more from the Chicago Quantum Exchange: Five researchers recognized with poster awards at eighth annual Chicago Quantum Summit
Congratulations and Farewell to Dr. Hilal Daglar
We are delighted to share that Dr. Hilal Daglar will be joining UL Research Institutes as she embarks on the next chapter of her professional journey. This new role is a testament to Hilal’s dedication, expertise, and the enthusiasm she has brought to her research and collaborations during her time with us.
We recently came together to celebrate Hilal’s accomplishments and to wish her well in this exciting new endeavor. It was a moving occasion, an opportunity to reflect on her many contributions, her thoughtful approach to science, and the positive spirit she brought to every project and discussion.
Hilal’s transition to UL Research Institutes marks a wonderful step forward, and while we will greatly miss her presence and insight, we are eager to see the impact she will continue to make in her new role.
Congratulations, Hilal! Best of luck as you take on this exciting next adventure!
Kudos to Helen and Younghwan on Passing Their Candidacy Exams
We are thrilled to congratulate Helen and Younghwan on successfully passing their candidacy exams. Their commitment and effort have led to this well-earned achievement.
Best wishes to both as they continue making great strides in their research!
Gagliardi Group Retreat 2025: Innovation Meets Adventure at Timber Ridge Lodge
This year, the Gagliardi Group gathered at Timber Ridge Lodge in Lake Geneva, Wisconsin, for a retreat bursting with energy, fresh ideas, and nonstop fun. We dove into big-picture brainstorming, sparked new collaborations, exchanged bold ideas, and leveled up with hands-on Machine Learning training that pushed our skills to the next level.
And when it was time to recharge? We went all in—painting masterpieces, testing our aim in archery, hiking scenic trails, splashing into the pool, and unwinding at the spa.
From laughter and creativity to breakthroughs and bold plans, this retreat was the ultimate mix of innovation and play. We left inspired, connected, and more excited than ever for the year ahead!
New Workflow Enables Multireference-Quality Machine-Learned Potentials for Molecular Simulations
Celebrating the 2025 SURF-CAMES Fellows
We’re thrilled to celebrate the success of the 2025 Summer Undergraduate Research Fellowship in Catalysts and Advanced Materials for Environmental Solutions (SURF-CAMES) symposium!
This year’s fellows — Azeem Currah (Anderson group), Eva Devlin (Wuttig group), Caroline Hou (Wuttig group), Maya Martinez (Gagliardi group), Srimaye Peddinti (Anderson group), and Ashok Tate (Wuttig group) — shared their outstanding research with the community, marking an exciting conclusion to the first year of this summer program.
A special thank you to their mentors, who supported and guided these talented students throughout the summer — and joined them in the celebration (pictured).
We’re incredibly proud of our SURF-CAMES fellows and look forward to seeing their continued growth and contributions to science.
Adam Fouda and Aniruddha Seal Publish Their First Papers
The Gagliardi Group recently came together to celebrate an exciting milestone: the first papers by Aniruddha Seal and Adam Fouda.
We are so proud of their hard work and dedication to advancing research in our field. This achievement is a testament to their perseverance and the collaborative spirit of our group.
Congratulations, Adam and Aniruddha — the first of many to come!
Welcoming Dr. Liping Liu to the Gagliardi Group
Liping Liu earned his Ph.D. in Chemical Engineering from Virginia Tech in 2025, where he was recognized with the Outstanding Graduate Research Award. He completed his Bachelor of Engineering in Chemical Engineering at Xi’an Jiaotong University in 2018, graduating as an Outstanding Graduate and receiving the Outstanding Undergraduate Thesis Award.
Liping brings valuable research experience from his internship at Lawrence Berkeley National Laboratory (LBNL), where he worked with Dr. Jin Qian, as well as numerous distinctions, including the Richard J. Kokes Travel Award (NAM29, 2025), CRE Travel Award (AIChE Annual Conference, 2024), CATL ChemCatBio Travel Award (ACS Fall Meeting, 2023), and Co-first Student Poster Award (SECS 2022 Annual Symposium).
We are thrilled to welcome Liping and look forward to the expertise and innovative perspective he will contribute to the Gagliardi Group!
Joanna Wang Leads Quantum Chemistry Tutorial for New Graduate Students
Graduate student Joanna Wang led a hands-on tutorial for first-year graduate students on performing quantum chemistry calculations using a quantum computer.
Dr. Mukunda Mandal Advances Research in Safer Hydrogen Storage and Transport
Dr. Mukunda Mandal, Professors Laura Gagliardi and John Anderson, together with Professor Omar Farha at Northwestern University, have developed a novel catalyst design that enhances the safety and efficiency of hydrogen storage and transport. By engineering metal–sulfur active sites within metal–organic frameworks, the team has improved Liquid Organic Hydrogen Carriers (LOHCs), enabling hydrogen to be stored and delivered in a stable, liquid form compatible with existing fuel infrastructure. This advancement marks an important step toward practical and safer hydrogen fuel technologies.
Discover more about this breakthrough and related research here.
Celebrating Dr. Lac Ha Nguyen
We are proud to share that Dr. Lac Ha Nguyen will be joining Tennessee Tech University as an Assistant Professor of Inorganic Chemistry this fall. This new role is a well-earned step forward, and we’re excited to see where this path leads him.
Lac Ha has been a steady and thoughtful presence in the Gagliardi Group—bringing clarity to complex problems, a deep commitment to his work, and a drive that consistently moved projects ahead. Whether tackling challenging research questions or supporting those around him, he led by example and made a real mark on the group’s culture and progress.
As he takes this next step into a faculty position, we have no doubt he will bring the same care, curiosity, and integrity to his teaching and research. His future students and colleagues are lucky to have him.
Thank you, Lac Ha, for everything you have contributed. We will miss you—and we look forward to seeing all that you accomplish in this next chapter. Congratulations!
We also took the opportunity to celebrate another exciting milestone: the publication of Younghwan Kim’s first paper—congratulations, Younghwan!
Gagliardi Group and SURF-CAMES Fellows Connect on Chicago Architecture Tour
The Gagliardi Group and the inaugural SURF-CAMES (Summer Undergraduate Research Fellowship in Catalysts and Advanced Materials for Environmental Solutions) fellows came together for a summer outing aboard the First Lady Chicago Architecture Tour.
The event offered a relaxed setting for students, researchers, and principal investigators to connect, enjoy the city’s architectural beauty, and strengthen community ties beyond the lab. It was a meaningful opportunity to foster new relationships and celebrate the spirit of collaborative science.
Congratulations and Farewell to Dr. Ruhee D’Cunha
We’re excited to announce that Dr. Ruhee D’Cunha will be joining Millikin University in Decatur, IL, as an Assistant Professor of Chemistry this August. This opportunity marks a new chapter in her career and reflects the dedication, talent, and enthusiasm she brought to her work during her time with us.
Last week, we came together to celebrate Ruhee’s accomplishments and send her off with a warm and heartfelt farewell. It was a chance to reflect on her many contributions to the group—her thoughtful approach to science, her supportive presence, and the curiosity she brought to every discussion.
Ruhee’s transition to a faculty position is an exciting and well-earned milestone. While we’ll certainly miss having her around, we look forward to seeing the great things she’ll do in her new role.
Congratulations again, Ruhee—and best of luck on this next adventure!
Gagliardi Group Welcomes New Summer Researchers
The Gagliardi Group is excited to welcome six first-year graduate students for summer research rotations. Throughout the summer, the students will work closely with mentors in the group to explore cutting-edge topics in theoretical chemistry and develop valuable research skills.
The students and their mentors are:
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Yi Deng, mentored by Dr. Matthew Hermes
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Aidan Lindsay, mentored by Aniruddha Seal
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Jeffrey Peralta Tejada, mentored by Bhavnesh Jangid
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Kevin Rapp, mentored by Shreya Verma
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Whitney Short, mentored by Joanna Wang
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Tim Strang, mentored by Aniruddha Seal & Shreya Verma
We’re thrilled to have them join us and look forward to a productive and inspiring summer!
Members of the Gagliardi Group Win AI+Science Hackathon with Quantum-Inspired AI for XPS Analysis
Members of the Gagliardi Group, including Bhavnesh Jangid, Joshua Zhou, Valay Agarawal, and Jacob Wardzala, have won the AI+Science Hackathon Challenge. This challenge focused on characterizing materials using X-ray photoelectron spectroscopy (XPS). To tackle the problem, they employed quantum chemistry–motivated descriptors to train a message-passing neural network (MPNN), enabling the prediction of core-binding energies with sub-eV accuracy compared to experimental values.
For more details, check out the full news coverage here
Dr. Matthew Hennefarth successfully graduated on June 7, 2025
Please join us in congratulating our newest Ph.D.! Matthew’s hard work, creativity, and commitment to science have led him to this exciting achievement. In July, he will take the next step in his journey as a Quantum Solutions Computational Chemist at PsiQuantum in Palo Alto, California, where he will contribute to advancing quantum technologies for chemical innovation.
Congratulations, Dr. Hennefarth!
Celebrating Dr. Matthew Hennefarth’s Successful PhD Defense
It is with great joy that we celebrate Dr. Matthew Hennefarth for his successful PhD defense in the Department of Chemistry at the University of Chicago on June 6, 2025!
Matthew’s dissertation, “Linearized Pair-Density Functional Theory”, introduces a new approach to electronic structure theory. He developed the method from the ground up, designing the theoretical framework, implementing it in code, and applying it to explore excited-state reactions and dynamics.
Next month, Dr. Hennefarth will begin an exciting new chapter as a Quantum Solutions Computational Chemist at PsiQuantum in Palo Alto, California, where he will help advance the frontier of quantum technologies for real-world chemical applications.
Congratulations, Dr. Hennefarth! We’re excited to see the amazing impact your work will make in the future!
Congratulations to Dr. Arturo Sauza de la Vega on His Successful PhD Defense
We are thrilled to congratulate Dr. Arturo Sauza de la Vega on the successful defense of his PhD thesis, “Multireference Studies of Transition Metal and Actinide Containing Molecular Systems”, at the University of Chicago’s Department of Chemistry. Arturo defended his dissertation on June 5, 2025, presenting a seminar that showcased his innovative work on multiconfiguration pair-density functional theory and its application to molecular qubits.
Next, Arturo will join the University of Iowa as a postdoctoral scholar in the research group of Professor Bess Vlaisavljevich, where he will focus on actinide-containing molecular systems using relativistic four-component computational methods.
Congratulations once again, Dr. Sauza de la Vega! We are excited to see where your research leads next!
Farewell and Congratulations to Dr. Mukunda Mandal
We are proud, and a bit heavy-hearted, to bid farewell to Dr. Mukunda Mandal as he embarks on an exciting new chapter in his career. Mukunda has accepted a position as a Computational Chemist at ExxonMobil in Bangalore, a fantastic opportunity that speaks to his talent, dedication, and the meaningful contributions he’s made during his time with us.
Yesterday, we gathered to celebrate Mukunda’s achievements and send him off with our warmest wishes. In true Mukunda fashion, he surprised us all with a deeply thoughtful gift: personalized mugs, each one uniquely tailored to the recipient. It was a wonderful and touching gesture, reminding us of the genuine connections he built within the group and how much his presence will be missed.
Mukunda, thank you for everything you’ve brought to the Gagliardi Group, scientifically and personally. We’re excited to follow your journey at ExxonMobil and beyond. Please stay in touch and rest assured, we’ll treasure our mugs as a daily reminder of you!
Congratulations and best wishes on your next adventure!
Bhavnesh Jangid receives Olshansky Graduate Student Travel Award
We’re excited to announce that Bhavnesh Jangid has been selected for the Olshansky Graduate Student Travel Award. This award will support his attendance at the 55th Midwest Theoretical Chemistry Conference (MWTCC55) in May 2025, where he will deliver an oral presentation titled “Multi-Reference Approach for the Band Structure of the Strongly Correlated System.”
Congratulations to Bhavnesh on this recognition and the opportunity to share his research at MWTCC55!
Valay Agarawal awarded Olshansky Graduate Student Travel Award
We are thrilled to share that Valay Agarawal has been named a recipient of the Olshansky Graduate Student Travel Award. This support will allow him to participate in the 55th Midwest Theoretical Chemistry Conference (MWTCC55) in May 2025. At the conference, Valay will present his work in an oral talk titled “Enabling Performant Multireference Calculations on Modern Computing Architecture.”
Kudos to Valay on this recognition and his upcoming presentation at MWTCC55!