Chemical Theory Center

June 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.

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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.

Sagar Udyavara

Sagar Udyavara is a fifth-year chemical engineering Ph.D. candidate in the Neurock group. Sagar completed his undergraduate degree in chemical engineering from the Institute of Chemical Technology (ICT) in Mumbai, India. He is currently investigating the fundamental chemistry behind the electro-organic synthesis of pharmaceutical and other organic intermediates. In his spare time, Sagar likes reading books, especially biographies and autobiographies about successful people and their views on topics in everyday life, including economics, politics, psychology, history, and health. He also enjoys outdoor activities such as running, biking, and racquet sports like badminton and tennis.

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Andrew Walker

A Twin Cities area native, Andrew Walker is an undergraduate student in the Gagliardi group. He recently completed his second year at the University of Minnesota (UMN), majoring in computer science with minors in math, management, and Chinese. Andrew is working on a project applying machine learning within the Gagliardi group. With the project, he is learning how to effectively apply machine learning methods and about the importance of understanding the data that the machine learning is being done on. As a computer science student, he focuses more on computer science applications rather than the chemistry itself. “In my time in the lab, I’ve learned as much about the different ways I can utilize Python as I have about chemistry, if not more.”

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Latest Publications

Multi-State Pair-Density Functional Theory

J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi, and D. G. Truhlar

Faraday Discuss. (2020)

DOI: 10.1039/D0FD00037J

Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu

S. K. Singh, C. J. Cramer, and L. Gagliardi

Inorg. Chem. (2020)

DOI: 10.1021/acs.inorgchem.0c0010


Postdoctoral Fellow, University of Massachusetts Amherst

One postdoctoral position is available in the Lin Group in the field of quantum chemistry at the University of Massachusetts Amherst. The main research focus of the position involves the development of fragment-based quantum chemistry theory with application prospects in energy, materials, and fundamental sciences. The selected candidate also has the opportunity to participate in the development of the Q-Chem package. A strong candidate should possess a solid background in quantum chemistry and sufficient ability in programming. If interested, send your resume (with a full publication list) and two letters of recommendation to Zhou Lin at or

Postdoctoral Researcher, University of Texas at El Paso

The Molecular Magnetism and Quantum Theory Group expects to have an opportunity for postdoctoral scientist with very strong writing skills in both FORTRAN and scientific papers. Ability to use or learn how to use distance/web-based collaborative mechanisms and remain independently motivated is especially important given our present circumstances. Researcher would collaborate on applications in the field of molecular magnetism with a primary focus on quantum sensing and quantum information. Ability to form a bridge between mean-field and beyond-mean-field methods is important for planned work. If you are interested, contact Mark Pederson at or 915-747-8869.

Project Researcher (Institute of Chemical Research of Catalonia, Spain)

ICIQ is looking for a Project Researcher to work in the group of Prof. Núria López on an industrial project for the implementation of new technologies for the conversion of CO2 to valuable compounds. The López group focuses on the theoretical research of heterogeneous photo-electro-catalysis. They are looking for a person with a finished Ph.D. in Physics, Chemical Engineering, Applied Mathematics or Physical Chemistry. Find more information and apply here.