Chemical Theory Center

October 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 Highlights (NEW!)

CTC Highlights provide an inside look at Chemical Theory Center publications, showcasing the entire creation process from ideation to the most interesting findings. Each highlight dives into the importance of the research and the contribution it makes to today's society.

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

CTC authors: Saied Md Pratik (postdoctoral researcher, alumni), Laura Gagliardi (faculty), and Chris Cramer (faculty)

In this work, the authors have demonstrated that electrical conductivity can be achieved within the MOF framework by introducing complimentary guest molecules in their pore. Specifically, the research shows that the zirconium-based porphyrinic MOFs PCN-222 and PCN-222-Zn incorporating electron-deficient molecules such as transition metal(IV) bis(dicarbollide) or C60 as a guest can address these limitations, and thus they can be exploited for many applications. Read the rest of the Highlight here.

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Professor Siepmann Named Editor-in-Chief of Journal of Chemical & Engineering Data

The Publications Division of the American Chemical Society (ACS) has named Ilja Siepmann editor-in-chief of the Journal of Chemical & Engineering Data. “My vision for the Journal of Chemical & Engineering Data is to make it the preeminent journal in the thermophysical data field,” says Siepmann.

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Latest Publications

Upcoming Events

Monday, October 5, 2020, 4pm, Zoom

Sapna Sarupria

Nano-diving into the clouds: Uncovering molecular mechanisms of heterogeneous ice nucleation

Monday, October 12, 2020, 4pm, Zoom

Varinia Bernales

Insights from quantum chemistry toward a sustainable future


Postdoctoral Researcher, State University of New York

A Postdoctoral position is available for a computational chemist in the Dibble group to investigate kinetics and mechanisms of mercury chemistry in the atmosphere. Your results will be added to regional and global models of atmospheric mercury to help understand the spatial and temporal patterns of transfer of this neurotoxin to ecosystems. The position would start on or after November 1, 2020. Remote work is available. Learn more and apply here.

Postdoctoral Researcher, Univesity of Florida

The Quintana Group at the University of Florida in Gainesville, Florida is recruiting for a postdoctoral researcher to develop new ab initio electronic structure methods. The group develops, implements, and tests new methods suitable to study the electronic structure of novel compounds. This allows them to rationally design new catalysts, materials, and molecular devices with desired features. If interested, contact Professor Quintana here:

Postdoctoral Researcher & Ph.D. Student, Trinity College Dublin

Alessandro Lunghi is recruiting for two research positions in his group in the School of Physics at Trinity College Dublin in Ireland. Funding includes salaries/stipends and will cover general research costs and fees. Research will focus on computational design of magnetic molecules for quantum technologies. Machine learning, first-principles simulations, and spin relaxation theory development are at the core of this project. If interested, email with your cover letter, complete academic CV, a sample of scientific output (e.g. a chapter of the thesis), and the e-mail contacts of at least two referees who have agreed to provide a reference letter.

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