Chemical Theory Center

July 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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CTC Welcomes 2020 Summer Researchers

The CTC is excited to welcome seven summer researchers. High school students Dominic Greco, Ben Kroul, and Maddy Oakes, undergraduate student Jonathan Fajen, and graduate student Arturo Sauza de la Vega are working with the Gagliardi group. Undergraduate student Mingning (Nancy) Zhu and graduate student Ziqing (Janey) Lin are working with the Siepmann group. Each student has been paired with a graduate student or postdoctoral researcher mentor and will present their research results in a virtual symposium on August 4.

Sam Stoneburner Returns as Scientific Coordinator for Summer 2020

Former Gagliardi group graduate student Sam Stoneburner has returned as Scientific Coordinator for Summer 2020. He will provide research and technical support to summer researchers in the Gagliardi group. Sam received his Ph.D. in June 2019 and is currently a Visiting Assistant Professor at Messiah College in Mechanicsburg, PA.

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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.

Huiling Shao

Huiling Shao is a postdoctoral researcher in the Cramer group. Huiling recently graduated from the University of Pittsburgh in 2019 with a Ph.D. in Chemistry. She received her B.S. degree in Chemistry from the University of Richmond in Virginia. One of Huiling’s current research projects is to model the mechanism of CO2/cyclohexene oxide copolymerization catalyzed by chiral zinc β-diiminates, and to identify factors affecting reactivity and isotacticity. Her project aims to design a more reactive and selective catalyst that produces chemically degradable isotactic thermoplastic poly(cyclohexene carbonate). Outside of her research, Huiling enjoys hiking and swimming.

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Latest Publication

Engineering Electrical Conductivity in Stable Zirconium-based PCN-222 MOFs with Permanent Mesoporosity

S. M. Pratik, L. Gagliardi, and C. J. Cramer
Chem. Mater. (2020)
DOI: 10.1021/acs.chemmater.0c01847

Upcoming Events

Tuesday, August 4, 2020,1-4 pm

Summer Researchers Symposium


Postdoctoral Researcher, University of South Dakota

A Postdoctoral Researcher position is available in Dr. Bess Vlaisavljevich (a CTC alum)’s research group in the Chemistry Department of the University of South Dakota. The project will involve calculations using a variety of computational methods, but will emphasize characterizing potential energy surfaces of transition metal complexes with the complete active space electron correlation method (CASPT2). The ideal applicant will have experience 1) applying computational methods to study challenging electronic structures and/or 2) in software enhancement. Experience with C++ is preferred. Apply at the link above if interested.

Postdoctoral Researcher, Northeastern University

CTC alum Mona Minkara is seeking a Postdoctoral Research Fellow to apply computational techniques to investigate the composition, structure, and function of pulmonary surfactant moieties. The postdoctoral fellow will develop and apply novel and existing chemical simulation techniques to probe atomic and molecular behavior at the lung air-water interface. Additional responsibilities include assisting with lab management, developing protocols, writing manuscripts and training both graduate and undergraduate students. Apply at the link above if interested.

Postdoctoral Researcher, Georgia Institute of Technology

Prof. David Sherrill is looking for a postdoctoral researcher to work on quantum chemistry methods development with C++ and Python. The group develops new approximations in electronic structure theory, implements these approximations as efficient computer programs (written in C++ and Python), and applies these methods to study challenging chemical problems. They are particularly interested in new methods for electron correlation and non-covalent interactions. If interested, send your CV to

Postdoctoral Researcher, University of Maryland, College Park

There is an opening for one postdoctoral researcher to work at the University of Maryland,

College Park in joint collaboration with the groups of Pratyush Tiwary and John Weeks for a

DOE-BES funded project titled “Modeling liquids, interfaces and nucleation with Local Molecular

Field theory and Artificial Intelligence sampling methods”. You will develop and apply new theoretical and computational tools for the study of thermodynamics and kinetics of nucleation and solvation in nonuniform polar liquids. If interested, email your resume to, along with contact information for at least three references and a brief cover letter.