Chemical Theory Center

March 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.


Yinan Shu Receives Wiley Computers in Chemistry Outstanding Postdoc Award

Yinan Shu, a postdoctoral researcher in the Truhlar group, was awarded the highly competitive Wiley Computers in Chemistry Outstanding Postdoc Award for Spring 2021. Congrats, Yinan!

CTC Highlight

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.

Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane
Authors: Jenny Vitillo (CTC), Connie Lu, Chris Cramer (CTC), Aditya Bhan, and Laura Gagliardi (CTC)

Using computational methods, researchers in this study were able to replicate enzymatic behavior—which is a biological material—in a catalyst, which is a synthetic material. They systematically explored how small modifications in the catalyst composition alter the reaction performances by mimicking the strategies employed by enzymes in their natural evolution. In total, 26 new catalysts were modeled, corresponding to about 1000 structures simulated. Read the rest of the CTC Highlight here.

Big picture

Latest CTC Publication

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi
J. Chem. Phys. (2021)
DOI: 10.1063/5.0039258


Office of Science Graduate Student Research Program

The Department of Energy Office of Science Graduate Research (SCGSR) program is now accepted applications for the 2021 Solicitation 1. The SCGSR program supports supplemental awards to outstanding U.S. graduate students to conduct their graduate thesis research at a DOE national laboratory/facility in collaboration with a DOE laboratory scientist for a period fo 3 to 12 consecutive months—with the goal of preparing graduate students for scientific and technical careers criticially important to the DOE Office of Science mission. Applications are due by 5 p.m. Eastern on May 5. Read more and apply here.

Post Bachelor's Researcher - Computational Chemistry, Pacific Northwest National Laboratory

Contribute to PNNL’s goals as part of the m/q laboratory initiative stewarded by the National Security Directorate. As a post-bachelor’s researcher in the m/q initiative, you will join a hardworking, multi-investigator team to explore the molecular-level interactions that determine mass spectrometry patterns using a variety of state-of-the-art computational chemistry and physics tools. This research project is at the intersection of biological, analytical, physical, and computational chemistry. Applications are due April 1. Read more and apply here.

Postdoctoral Appointee-AI Architectures for Science, Argonne National Laboratory

The Argonne Leadership Computing Facility (ALCF) has an opening for a postdoctoral position on evaluating the efficacy of AI architectures for scientific machine learning and on the design of next generation AI architectures for science. In particular, the ALCF is exploring using novel AI hardware working in collaboration with vendors, including Cerebras, Sambanova, Groq, Nvidia, Intel, among others, for scientific machine learning. Read more and apply here.

Postdoctoral Fellowship, Sandia National Laboratories

A postdoctoral fellowship is available immediately to work under the supervision of Dr. Judit Zádor at Sandia National Laboratories in Livermore, California. The postdoctoral associate will be primarily responsible for the development of our code “pynta”, which enables large-scale kinetics calculations for heterogeneous catalytic systems using high performance computing. Read more and apply here.

Postdoctoral Researcher in Computational and Theoretical Chemistry, University of California, Riverside

A postdoctoral researcher position is available immediately in computational and theoretical chemistry/biophysics at the University of California, Riverside in the Chang group. The position will focus on developing and applying the newly developed Binding Kinetics Tool (BKiT) package to examine binding kinetics and thermodynamics. Candidates will have the opportunity to learn state-of-the-art simulation methodology and work with experimental collaborators. Read more and apply here.

Professor or Assistant / Associate Professor in Materials Science and Engineering, University of Turku

The University of Turku, Finland is seeking 1-2 Professors or Assistant / Associate Professors in Materials Science and Engineering. The professorships are positioned at the Faculty of Technology in the Department of Mechanical and Materials Engineering. The intended starting date is Aug 1st 2021, but it is negotiable. Read more and apply here.

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