Chemical Theory Center

January 2020

The Chemical Theory Center consists of faculty members and their research groups in the Department of Chemistry at the University of Minnesota who carry out a broad range of cutting-edge theoretical chemistry and computational chemistry research.

Meet CTC

Meet CTC is a series of interviews conducted with members of the Chemical Theory Center. Each profile will feature the scientist’s research and its real world applications, along with their life outside of academia.

Indrani Choudhuri joined the Truhlar group as a postdoctoral researcher in June 2018. Earlier that year, Indrani received her Ph.D. in theoretical and computational chemistry from the Indian Institute of Technology Indore. Her current research interests include photocatalysis with metal-organic frameworks and nanoparticle composites, the performance of newly developed functionals for structural and electronic properties of complex materials, and the use of density functional theory to study electronic, magnetic, and optical properties of complex systems.

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Siriluk Kanchanakungwankul is a third-year graduate student in the Truhlar group. She completed her undergraduate and master degrees in chemistry at Mahidol University in Bangkok, Thailand. Her current research uses theoretical and computational chemistry to study the rate of reaction and tunneling of double proton transfer tautomerization of porphycene in both gas phase and on a silver surface. She is also in the initial stages of two theoretical projects involving MOFs: xylene separations and production of Cu(0) catalysts.

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Upcoming Events

Friday, January 17, 2020, 4pm, Smith Hall 117/119

Matthew Hermes


Friday, January 24, 2020, 4pm, Walter Library 101

Paul Zimmerman

Bringing Fragmented Waves into Phase: Approaches to Exact Electronic Properties

Latest Publication

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

S. M. Pratik, L. Gagliardi, and C. J. Cramer

J. Phys. Chem. C (2020)

DOI: 10.1021/acs.jpcc.9b10834


Postdoctoral Research Associate - Computational Electronic Structure, Oak Ridge National Laboratory

Postdoctoral Research Associate who will focus on applications many-body quantum Monte Carlo (QMC) methods to explore the properties of functional materials as part of the effort “Extending the Reach of Computational-Theoretical Methods to Materials at the Energy Frontier”. This position is under the supervision of Dr. Fernando Reboredo and resides in the Theory Group in the Materials Science and Technology Division (MSTD), Physical Sciences Directorate (PSD) at Oak Ridge National Laboratory (ORNL). Apply here.

Postdoctoral Fellow - Computational Chemistry, Villanova University (Jorn Group)

The Department of Chemistry at Villanova University and Dr. Ryan Jorn invite applications for a postdoctoral research position in computational chemistry with responsibilities in method development simulating electron and ion transport at electrode interfaces. The position is renewable and also comes with opportunities, but no obligations, for teaching experiences in a primarily undergraduate setting. The area of research is the development of theory and simulations to describe electron/ion transfer in lithium-ion batteries. Hence, lithium-based electrolytes and electrode materials will provide the point of application for the methods developed. Opportunities to pursue independent research interests will also be provided. Apply here.