News

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

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!

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!

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!

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!

How Will Quantum Computing Reshape the Future of Chemistry?

In a thought-provoking panel at the ACS Spring 2025 conference, renowned chemist Prof. Laura Gagliardi dove into the transformative power of quantum computing—and the ethical questions it raises.  From ultra-precise molecular simulations to the responsibilities around data use, this C&EN Future of Chemistry session is a must-watch for scientists, innovators, and the quantum-curious.

Watch the Instagram post here.

Last week, we gathered to celebrate Dr. Matthew Hermes and his well-deserved appointment as a Research Assistant Professor in the Department of Chemistry.

It was a wonderful occasion to recognize Matthew’s achievements and contributions to the group.  We are grateful for his dedication and expertise and look forward to his continued impact on our research.

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!

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!