Author Archives: Mónica Lugo

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:

• Yi Deng, mentored by Dr. Matthew Hermes

• Aidan Lindsay, mentored by Aniruddha Seal

• Jeffrey Peralta Tejada, mentored by Bhavnesh Jangid

• Kevin Rapp, mentored by Shreya Verma

• Whitney Short, mentored by Joanna Wang

• 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, 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!

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!

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!