Chemical Theory Center

December 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.

CTC Alumni Website Page (NEW!)

We are excited to announce a new page on our website. The Alumni page showcases the diverse roles that CTC alumni have landed, ranging from data analysts to tenured professors. Due to the large number of alumni, this is an ongoing list and it will be updated frequently. We hope that this will be a great tool to help build community among current CTC members and alumni. Visit the new alumni page here.


Welcome and Goodbye to CTC members

Five new members have joined the Chemical Theory Center. Clara Kirkvold joined the Goodpaster group, Kaida Liu and Huy Nguyen joined the Neurock group​​​​​​​, and Wyatt Gassaway and Hsiao-Feng Liu joined the Siepmann group. Welcome to the CTC!

Two members will be continuing on to new positions. Prachi Sharma will soon begin a postdoc position at the University of Washington this month. Xuelan Wen will start a postdoc position at Princeton University in January. Congrats, Prachi and Xuelan!

Prof. Truhlar Named on Clarivate List of Highly Cited Researchers

Prof. Don Truhlar was named on the 2020 list of Highly Cited Researchers by Clarivate, powered by Web of Science. Prof. Truhlar has been on the Highly Cited Researchers list annually since 2001.

Brianna Collins Receives Phillips 66 Fellowship

Brianna Collins—a 4th-year graduate student working with Prof. Goodpaster—received a 2021 Phillips 66 Fellowship for graduate research in an energy-related field. Congrats, Brianna!

Meet CTC

Jiaxin Ning is a third-year graduate student in Prof. Truhlar’s group. She graduated from Nankai University in Tianjin, China with a bachelor's degree in chemistry. Jiaxin is currently working on the simulation of photodissociation – a chemical reaction in which a compound is broken down by photons – of 2-fluorothiophenol. Outside of research, Jiaxin enjoys cooking, reading novels and poems, watching movies, and spending time with her friends and family.

Read the full profile here.

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Latest CTC Publications

Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods
E. Vos, T. R. Scott, J. González-Vázquez, I. Corral, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. A (2020)
DOI: 10.1021/acs.jpca.0c06814

Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition
R. A. Hackler, R. Pandharkar, M. S. Ferrandon, I. S. Kim, N. A. Vermeulen, L. C. Gallington, K. W. Chapman, O. K. Farha, C. J. Cramer, J. Sauer, L. Gagliardi, A. B. F. Martinson, and M. Delferro
J. Am. Chem. Soc. (2020)
DOI: 10.1021/jacs.0c08641


Tenure Track Assistant Professor Materials Theorist, UC Santa Cruz

The Division of Physical and Biological Sciences at the University of California (UC), Santa Cruz invites applications for a tenure track faculty position in materials theory at the Assistant Professor level. The Assistant Professor will be hired in the Department of Physics or the Department of Chemistry & Biochemistry. The assigned department will depend on the research interests and areas of expertise of the selected candidate. Candidates with a strong record of publication in the field of theoretical and computational materials and with a strong commitment to research and teaching are encouraged to apply. Read more and apply here.

Postdoctoral Research Associate, Northeastern University

The Lopez Group at Northeastern University seeks an enthusiastic postdoctoral researcher with a background in computational chemistry and/or machine learning. The candidate will work alongside a dynamic team with Boston-area start-up company, Kebotix Inc. (, at the Roux Institute in Portland, Maine. The candidate should have a strong background in theoretical chemistry and/or organic chemistry with experience in collaborating with experimentalists. Read more and apply here.

Ph.D. in Cheminformatics, University of Bern, Switzerland

A graduate student position is open starting spring 2021 to carry out a Ph.D. thesis in cheminformatics, with emphasis on big data and artificial intelligence. Applicants must hold a Master's degree in chemistry, pharmacy, informatics, mathematics or related areas and have a strong interest in computational work, including programming and data management. Read more.

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