News
Recent News
2025 highlights from SAMPEL (Sarupria) lab
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Highlights from the SAMPEL Lab, led by Prof. Sapna Sarupria, from the year 2025 can be found here!
Notable alumni news
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Sijia Dong, Assistant Professor at Northeastern University, who was a postdoc in the Truhlar group from 2017 to 2019, has been chosen as the 2026 InterAmerican Photochemical Society Young Investigator Awardee. Congratulations Sijia!
Jonathan Zajac received the Outstanding Graduate Student Award from AIChE Computational Molecular Science and Engineering Forum
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Jonathan, from the Sarupria group, presented his work in which he developed a novel method to enable computationally feasible simulations of viral capsids at all-atom resolution with explicit solvent. The method is called CapSACIN and is currently under review in JCTC. The award is based on nomination package that includes the CV and research description, as well as poster presented at the AIChE National Meeting. This is a highly competitive award and each year extremely talented graduate students from across the nation compete for it. Congratulations Jonathan!
New papers from the CTC community!
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We have several new papers from the Chemical Theory Center community:
The Truhlar group, in collaboration with the Gagliardi Group at the University of Chicago, just published a new paper “MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory,” in the Journal of Chemical Theory and Computation!
Saranya Velliyarat, 3rd year graduate student in the Boyn group, has published her first first-author paper! Her paper titled "Robust π-Stacking-Derived Metallic Conductivity in Tetrathiafulvalene-Based Coordination Polymers" was published in the Journal of Physical Chemistry C.
The Sarupria group published their paper titled ``Thermodynamic Basis of Sugar-Dependent Polymer Stabilization: Informing Biologic Formulation Design” in the Journal of Physical Chemistry B!
Congratulations to the Truhlar, Boyn, and Sarupria groups, and happy reading!
First year graduate students join research groups
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William Humphreys and Zoe Vetter joined the Boyn group
James Bradley and Karnika Purohit joined the Head-Marsden group
Mira Deshpande, Ashley Palecek, Fernando Sanchez Cano, and Navraj Singh joined the Ramirez group
Anushka Mitra, Youcheng Wang, and Audrey Surdell (joint with Reineke lab) joined the Sarupria group
Isabella Saldana Haworth joined the Siepmann group
A warm welcome to all our first years joining our Chemical Theory Center Community!
Prof. Siepmann Named the Thomas Allen Gregory Chair in Physical Chemistry
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Professor Ilja Siepmann has been named as the inaugural Thomas Allen Gregory Chair in Physical Chemistry. This is our Department's first Chair in physical chemistry, which was made possible through generous endowed gifts from Françoise deRochefort Thompson, a great friend to the Department, to honor her beloved husband, Dr. Thomas Allen Gregory. Congratulations Ilja!
New publications from the Boyn Group!
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This month saw two new publications from the Boyn Group: The first being a collaborative paper led by third year graduate student Saranya Velliyarat titled “Pre-synthetic redox control of structure and properties in copper TTFtt coordination polymers" published in Chemical Science. The second, a paper titled "Tunable Aromaticity and Biradical Character in Tetrathiafulvalene and Tetraselenafulvalene Derivatives" led by Dr. Daniel Gibney published in the Journal of Physical Chemistry A. Congratulations to the Boyn group!
Prof. Bartel featured in the Materials Horizons Emerging Investigator Series
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Prof. Chris Bartel is featured in the Materials Horizons Emerging Investigator Series, recognizing his group's work in computational materials science. Congratulations Chris!
Ramirez Group awarded ACS Ignition Grant!
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Prof. Melissa Ramirez and her group have been awarded an ACS Ignition Grant which will provide funding for the development of new methods for enantioselective quaternary center formation using experiments and computation. Congratulations to Melissa and her team!
A new theory course
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Prof. Sapna Sarupria's new course, CHEM2920: Machine Learning for Chemistry, is officially on the Spring 2026 schedule! Check out more here.