Congratulations to Andrea Darù for Exceptional Mentorship
We are thrilled to celebrate Andrea Darù for being recognized as an honorable mention in the 2024 Maria Lastra Award for exceptional mentorship at the University of Chicago’s Pritzker School of Molecular Engineering. Andrea’s dedication to guiding and inspiring peers embodies the essence of mentorship, paving the way for future leaders in science and engineering.
Thank you, Andrea, for your contributions in fostering a collaborative and supportive research community. Your impact is a testament to the transformative power of mentorship!
For more information, read here.
Farewell and Best Wishes to Dr. Soumi Haldar
The Gagliardi Group congratulates Dr. Soumi Haldar as she begins an exciting new chapter in her career. Soumi has joined Prof. Brett Savoie’s group as a Postdoctoral Research Associate at the University of Notre Dame. In her new role, she will work on methods and software development, data analysis, and simulations for chemical machine learning and reaction prediction projects.
We wish Soumi all the best in this next phase of her journey!
Gagliardi Group Celebrates the Holiday Season with Festive Dinner
The Gagliardi Group gathered in high spirits for a memorable holiday dinner, embracing the warmth and camaraderie that define this special time of year. The celebration was filled with laughter, delicious food, and heartfelt conversations, as colleagues came together to reflect on the year’s accomplishments and look ahead to the exciting opportunities of the future. It was a night to strengthen bonds, share gratitude, and revel in the joy of the season.
As the Gagliardi Group continues to grow and thrive, traditions like this holiday dinner serve as a reminder of the core values that drive their success: connection, collaboration, and a shared commitment to excellence.
Here’s to a wonderful holiday season and a bright year ahead!
Welcoming Joshua Zhou to the Team
We are excited to welcome Joshua Zhou as the newest member of our group.
Joshua earned his B.S. and M.S.E. in Chemical and Biomolecular Engineering from Johns Hopkins University, where he worked with Professor Brandon Bukowski. His research there focused on classical simulations of amphiphilic organic molecules and developing machine-learning potentials for lithium-sulfur systems.
As a Ph.D. student, Joshua will explore machine learning applications in electronic structure theories, with a focus on catalytic reactions involving transition metals and actinides.
Welcome, Joshua—we’re thrilled to have you on the team!
Professor Laura Gagliardi Leads Breakthrough in Carbon Capture Technology
University of Chicago Professor Laura Gagliardi is earning recognition for her transformative work on covalent organic frameworks (COFs), materials poised to revolutionize carbon capture. Collaborating with UC Berkeley’s Omar Yaghi, her team developed COF-999, a porous structure enhanced with amines to efficiently and durably capture CO2 from the atmosphere.
“This material could act as a giant air purifier, helping us achieve carbon neutrality,” Gagliardi says.
Her work, published in Nature, underscores the potential of COFs in climate mitigation and aligns with the University’s Institute for Climate and Sustainable Growth. Beyond research, Gagliardi is committed to mentoring future scientists, fostering innovation for a sustainable planet.
You can read the full story on her visionary work and its impact on the fight against climate change here:
Congrats to Brian and Aniruddha on Passing Their Candidacy Exams
Congratulations to Brian and Aniruddha for passing their candidacy exams. We marked this milestone with a small celebration, recognizing their hard work and dedication.
Here’s to their bright futures ahead!
Welcome to Our New Gagliardi Group Members
We are delighted to welcome three new members to the Gagliardi Group: Dr. Lac Ha Nguyen, Helen Clifford, and Younghwan Kim.
Dr. Lac Ha Nguyen brings extensive expertise in chemistry and chemical engineering. He earned his Ph.D. in Chemistry from Ho Chi Minh City University of Technology and his B.Sc. in Chemical Engineering from Can Tho University, both in Vietnam. He has held postdoctoral positions at UC Berkeley, as well as roles as a Visiting Professor at UAE University and a Research Consultant at King Fahd University of Petroleum and Minerals.
Helen Clifford earned her B.S. degree in Chemistry from The Ohio State University, where she conducted research with Professor John Herbert on polarizable continuum solvent models. As a Ph.D. student, Helen’s research focuses on methods development and molecular dynamics simulations.
Younghwan Kim received his bachelor’s degree in Chemistry from Seoul National University, where he worked on computational studies of biomolecules to predict binding affinity and viscosity. In the Gagliardi Group, Younghwan’s research interests include electronic structure calculations and materials design.
We are excited to have Lac Ha, Helen, and Younghwan join us and look forward to their contributions to advancing our research endeavors!
Shreya Verma Receives the Olshansky Graduate Student Travel Award
Shreya Verma has been selected as a recipient of the Olshansky Graduate Student Travel Award. This recognition will support her participation in the Sanibel Symposium 2025 in St. Augustine, Florida. At the symposium, Shreya will share her work on the “Exact Formulation of the Localized Active Space Method with Unitary Selective Coupled Cluster”.
We’re proud of Shreya’s achievement and can’t wait to see her contributions recognized at the Sanibel Symposium. Congratulations, Shreya!
Aniruddha Seal Awarded the Olshansky Graduate Student Travel Award
We’re excited to announce that Aniruddha Seal has been awarded the Olshansky Graduate Student Travel Award. Aniruddha will use this award to attend the Recent Advances in Modeling Rare Events (RARE) Meeting 2025 in Khajuraho, Madhya Pradesh, India. At the RARE Meeting, Aniruddha will present a poster computing kinetics of strongly correlated systems by combining conformational flooding with multi-configurational pair density functional theory.
Congratulations to Aniruddha on this well-deserved recognition!
Romit Chakraborty Joins PsiQuantum to Drive Quantum Innovation
We’re excited to announce that Romit Chakraborty has joined PsiQuantum. Romit’s expertise and passion for advancing quantum technologies make him a fantastic addition to the team. His work at PsiQuantum will contribute to groundbreaking advancements in the field, supporting the company’s mission to harness the power of quantum computing for transformative impact.
Congratulations, Romit! We look forward to seeing all that you’ll achieve on this new journey!
Reunion in Qingdao: A Special Gathering with Former Gagliardi Group Members
Professor Laura Gagliardi and Dr. Mathew Hermes recently reunited with former group members from China during their visit to Qingdao for the 11th Congress of the International Society for Theoretical Chemical Physics. It was a joyous occasion, as they shared cherished memories and celebrated their professional successes over a delightful dinner. Reconnecting after so many years reminded them of the strong bonds they built, and the evening was a testament to the lasting mentor-student relationships that transcend both time and distance.
Professor Laura Gagliardi Delivers Opening Plenary Lecture at ACS Smart Materials Conference in Dalian
Professor Laura Gagliardi delivered the opening plenary lecture, titled “Computational Discovery of Metal-Organic Frameworks for a Changing World,” at the Second ACS Smart Materials and Engineering International Conference on October 18 in Dalian, China. A leading figure in computational and theoretical chemistry, Gagliardi’s presentation highlighted the pivotal role of computational methods in advancing material discovery. In addition to her lecture, Professor Gagliardi also represented the Journal of Chemical Theory and Computation, where she serves as Editor in Chief.
The conference, organized in collaboration between the American Chemical Society (ACS) and Dalian University of Technology, featured cutting-edge developments in materials science, chemical engineering, and the application of AI in chemistry.
A special issue of ACS Applied Materials & Interfaces will be published, showcasing the key research presented during the event.
Learn more here.
Gagliardi Group Retreat 2024: Fun-Filled Collaboration and Connection at Starved Rock State Park
The Gagliardi Group held its annual retreat at Starved Rock State Park, emphasizing collaboration and innovation. Activities included brainstorming future research directions, bridging subgroups to share skills in Sustainable Energy and Catalysis, and finalizing work for publication. The retreat also offered hiking opportunities and fostered team bonding, strengthening the sense of community among members. It was a fantastic adventure filled with creativity, laughter, and memorable moments that left everyone excited for the year ahead.
Professor Donald Truhlar Visits the Gagliardi Group
The CCTCh Seminar Series recently welcomed Professor Donald Truhlar from the University of Minnesota, who delivered an enlightening presentation on “Multiconfiguration Nonclassical-Energy Density Functional Theory” (MC-NEFT). The seminar drew enthusiastic participation from students and faculty alike, eager to learn from one of the leading figures in theoretical chemistry.
In addition to the seminar, Professor Truhlar spent time with the Gagliardi Group, whose research focuses on electronic structure and multiconfigurational methods. This meeting provided a unique opportunity for students to engage with Professor Truhlar on a personal level, exchanging ideas and discussing challenges in their own research.
Congratulations to Ray Zhu on NSF-NRT Graduate Training Award
We are thrilled to announce that Ray Zhu has been selected for the NSF-NRT Graduate Training Award in AI-Enabled Molecular Engineering of Materials and Systems for Sustainability (AIMEMS).
Ray will be joining an elite cohort of students at the Pritzker School of Molecular Engineering, University of Chicago, starting in Autumn 2024. As part of this award, Ray will receive a $2,500 research allowance and engage in cutting-edge research, professional skill-building, and interdisciplinary collaboration. The AIMEMS program uniquely prepares students to address global sustainability challenges by integrating molecular engineering, artificial intelligence, and social science. Through this program, Ray will collaborate with academic, industry, and research leaders, gaining access to world-class facilities like Argonne National Laboratory.
Congratulations, Ray!
Gagliardi Group Collaborates on Cutting-Edge Quantum Healthcare Algorithms
We are excited to announce that the Gagliardi Group, as part of the collaborative team with scientists from qBraid and MIT, has been selected as a performer in Phase 2 of the Wellcome Leap Quantum for Bio program. Our team is working to optimize fragmentation-based hybrid quantum-classical algorithms for healthcare applications, with the ultimate goal of running these algorithms on quantum hardware.
A special congratulations to Ruhee D’Cunha, who is working alongside Kanav Setia of qBraid Co.
Learn more here.
Former Gagliardi Group Researcher Varinia Bernales Develops Safer Chemicals and Advocates for Women in Science
Dr. Varinia Bernales, a postdoctoral researcher in the Gagliardi Group from 2014 to 2018, is making a lasting impact in computational chemistry and advocacy for women in science. Now Lead Research Scientist at UL Research Institutes, Bernales uses her expertise to develop safer chemicals and environmentally friendly materials. Her projects range from creating protective gear for firefighters to designing materials that filter toxic pollutants from air and water.
During her time in the Gagliardi Group, Bernales excelled in green chemistry, contributing to groundbreaking research on nuclear waste recovery and sustainable technologies. Mentored by Dr. Laura Gagliardi, she became a leader in computational methods, advancing projects that bridged experimental and theoretical chemistry.
In addition to her scientific work, Bernales is a strong advocate for women in STEM, mentoring young scientists and volunteering with initiatives like FIRST Robotics. Her dedication to both science and equality continues to inspire the next generation.
We are proud to celebrate Dr. Bernales’ outstanding contributions to both the scientific community and the world.
Read the article here.
Researchers from the Gagliardi Group Co-Develop Efficient Hybrid Quantum-Classical Algorithm for Advanced Quantum Chemistry Solutions
In a new study supported by Q-NEXT, scientists from the Gagliardi Group at the University of Chicago, in collaboration with Argonne National Laboratory, and the University of Wisconsin–Madison, have introduced a hybrid quantum-classical algorithm called the LAS-USCCSD method. This innovative algorithm is designed to efficiently solve complex quantum chemistry problems.
The algorithm begins with classical computations, breaking a molecule into smaller components to calculate its basic structure and energy levels. It then identifies the key parameters—those that control interaction energy between different parts of the molecule. By applying the variational quantum eigensolver, the algorithm focuses on these important parameters, significantly improving the efficiency of the quantum computation by reducing the data the quantum computer needs to process.
Compared to its predecessor, the LAS-UCCSD method, the new LAS-USCCSD algorithm is more efficient. It requires fewer parameters to achieve accurate results, which simplifies and accelerates calculations. This reduction in complexity makes the method more practical for near-term quantum computers.
The research team successfully tested the algorithm on molecules such as (H₂)₂, (H₂)₄, trans-butadiene, and a complex bimetallic molecule. The LAS-USCCSD method reduced the number of required parameters by up to 10 times, making quantum computations more feasible on today’s quantum computing platforms.
Special recognition goes to Gagliardi Group members Abhishek Mitra, Ruhee D’Cunha, Qiaohong (Joanna) Wang, and Matthew Hermes for their contributions to this groundbreaking work!
Read the article here.
Professor Laura Gagliardi Profiled in Two Italian Newspapers: La Stampa and Il Messaggero
Renowned chemist Prof. Laura Gagliardi of the University of Chicago has been featured in Italy’s prominent newspapers, La Stampa and Il Messaggero, for her groundbreaking work on a high-tech sponge that absorbs water vapor from the air and generates water. Originally developed with military applications in mind, the sponge has the potential for wider uses, including air pollution cleanup and providing water in arid environments like deserts. The prototype developed by Gagliardi’s research group showcases innovative solutions to global challenges and is a testament to her visionary scientific leadership.
You can read the full articles here:
- La Stampa
- UChicago News
- Il Messaggero (pictured below)
Abhishek Mitra Joins PsiQuantum as Quantum Solutions Computational Chemist to Lead Quantum-Powered Materials Innovation
Congratulations to Abhishek Mitra on joining PsiQuantum as a Quantum Solutions Computational Chemist! At PsiQuantum, Abhishek will focus on integrating fault-tolerant quantum computing with computational physics and chemistry to pioneer quantum computer-aided materials design. His role involves conducting research, developing quantum workflows, and collaborating with experts to solve complex materials and chemistry problems using advanced quantum algorithms.
Best of luck, Abhishek, on this exciting new journey!
September Brings a Surge of Exciting Publications from Our Team
September has been a highly productive month for our research team, resulting in several exciting new publications. We are thrilled to share these latest advancements with you!
Daniel King, now a postdoc at UC Berkeley, along with Bhavnesh Jangid and Matthew Hermes, have submitted a paper showing that the localized active space approach is a promising method to successfully bridge the gap between single molecules and extended solids.
Andrea Darù and Arturo Sauza de la Vega, in collaboration with experimentalists, have studied the spectroscopic and magnetic properties of a homoleptic Fe(IV) ketimide complex.
Abhishek Mitra, who now works at PsiQuantum, has led a study on a hybrid quantum-classical algorithm: the localized active space unitary selective coupled cluster singles and doubles method.
These papers can be read here.
Dr. Hilal Daglar Honored with Koç University’s Academic Excellence Award
Congratulations to Dr. Hilal Daglar on receiving the Academic Excellence Award from Koç University. This recognition highlights her significant achievements and dedication. Well deserved!
Farewell and Best Wishes to Dr. Leon Otis
The Gagliardi Group recently celebrated Leon Otis at a farewell party as he prepares to embark on a new journey. Leon will be joining Rice University as a postdoctoral researcher in the group of James Shee. We are excited to see him begin this new chapter and wish him continued success in his future endeavors!
Gagliardi Group’s Summer Get-together
The Gagliardi Group recently met up at Lake Michigan to enjoy a summer afternoon. They enjoyed chatting, strengthening friendships, and eating great food. It was a refreshing afternoon full of laughter and memorable moments together.
Bhavnesh Jangid has received the Olshansky Graduate Student Travel Award
Bhavnesh will use the travel award to attend the American Conference on Theoretical Chemistry 2024 in Chapel Hill, North Carolina. https://www.actc2024.org/
He will present a poster on his recent work on “Quantum Embedding based approaches for the core-level spectroscopy simulations”. In this work, he had presented the scalable and cost-effective simulation of core IP of large systems with highly expensive methods like EOM-CC.
Congratulations Bhavnesh!