Chemical Theory Center

January 2021

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.


Professor Sapna Sarupria Joins the CTC

Associate Professor Sapna Sarupria is joining the Chemical Theory Center starting Fall 2021. The central theme encompassing her research involves developing cutting-edge sampling techniques in molecular simulations and applying them in understanding long-standing problems in condensed matter. Welcome, Prof. Sarupria! Read more.

Meet CTC

“Never lose faith in yourself.” This is an important phrase to Xuelan Wen, who is about to start the next big step of her academic career. Xuelan is a recent alum from the Goodpaster group after defending her thesis entitled: "Projection-based Quantum Embedding for Excited States in Molecules and Solids” on December 3. She will soon start a postdoctoral researcher position with Prof. Emily Carter at Princeton University. While in the Chemical Theory Center, Xuelan worked on WF-in-DFT quantum embedding for method development. Read the full profile here.

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Upcoming Event

Friday, January 22, 2021, 4pm, Zoom

Amarda Shehu

AI-enabled Discovery of Macromolecular Structure, Dynamics, and Function

Latest CTC Publication

Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane
J. G. Vitillo, C. C. Lu, C. J. Cramer, A. Bhan, and L. Gagliardi
ACS Catal. (2020)
DOI: 10.1021/acscatal.0c03906


Postdoctoral Researcher, University of Maryland, College Park

This researcher will work with Pratyush Tiwary, John Weeks, and graduate/undergraduate students to develop and apply new theoretical and computational tools for the study of thermodynamics and kinetics of nucleation and solvation in nonuniform polar liquids, focusing on processes occurring at solid-liquid and liquid-vapor interfaces. The appointment can start in Spring-Fall 2021. Read more and apply here.

Chicago Prize Postdoctoral Fellowship, University of Chicago

The Chicago Quantum Exchange (CQE), Computer Science Department (CS) and Pritzker School of Molecular Engineering (PME) at the University of Chicago is seeking exceptional candidates for the Chicago Prize Postdoctoral Fellowship in Theoretical Quantum Science. Chicago Prize Postdoctoral Fellows will have the opportunity to interact with both computer scientists and physicists at the University of Chicago. The reviewing process will start on January 31st, 2021. Read more and apply here.

Research Associate in Computational Chemistry, Cardiff University, Wales

The 2-year project is part of a large consortium of a multi-institutional and multi-disciplinary national research program. The overall focus of the programme is to increase the circularity of C-based molecules present in waste by transforming these molecules to valuable olefines. The research associate will be closely working with experimental collaborators. Applicants must hold a postgraduate degree at PhD level in in a relevant area of Computational Materials Chemistry, or relevant industrial experience. Applications are due February 4. Read more and apply here.

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