Chemical Theory Center

August 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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Matt Simons Receives Amelar and Lodge Fellowship

Matt Simons (graduate student, Gagliardi group) has received the Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials for 2020-21. This award is given to a student whose research interests encompass the overlapping scope of chemistry and chemical engineering and materials science.

Tyler Josephson Accepts Faculty Position

Tyler Josephson, a CTC alum, recently started as an Assistant Professor in Chemical Engineering at the University of Maryland, Baltimore County (UMBC). At UMBC, he will be launching the ATOMS lab (AI & Theory-Oriented Molecular Science). The lab will use artificial intelligence and molecular simulation to engineer solutions for a cleaner environment.

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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.

Yinan Shu

Yinan Shu joined the Truhlar group as a postdoctoral researcher in 2016. Yinan was born in Hangzhou, which is the capital of the Zhejiang Province in China. He completed his undergraduate study at Wuhan University, and later received his Ph.D. in Chemistry from Michigan State University. Yinan is researching the behaviors of molecules and materials upon excitation. Outside of research, Yinan enjoys playing computer games, reading, and working out. He also enjoys listening to jazz, hip hop, and pop music.

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Don Shen

Don Shen is a fourth-year chemical engineering Ph.D. student co-advised by Ilja Siepmann and Tim Lodge. Before coming to the University of Minnesota, he graduated from Georgia Institute of Technology with a bachelor’s degree in Chemical and Biomolecular Engineering. Don is currently computationally modeling phase behavior in polymeric systems. Outside of school and research, Don plays sports, including basketball, swimming, and weight lifting.

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Latest Publication

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

T. R. Scott, M. R. Hermes, A. M. Sand, M. S. Oakley, D. G. Truhlar, and L. Gagliardi
Chem. Mater. (2020)
DOI: 10.1063/5.0007040

Upcoming Event

Tuesday, August 4, 2020,1-4 pm

Summer Researchers Symposium


Postdoctoral Researcher Fellow, University of South Dakota

The project will involve calculations using a variety of computational methods but will emphasize characterizing potential energy surfaces of actinide complexes and exploring the nucleation and speciation of actinides up to the formation of [An6O8] and [An6O4OH4] cores. The ideal applicant will have experience 1) applying computational methods to study challenging transition metal and or actinide complexes electronic structure and/or 2) in coding. Dr. Miro’s computational laboratory has access to USD’s high-performance computational resources, the National Energy Research Science Computing Center (NERSC), and a variety of quantum chemical software packages.

Postdoc/Software Engineer, TREX Center of Excellence in Exascale Computing

The newly funded European Center of Excellence TREX – “Targeting Real chemical accuracy at the EXascale”, which will commence its activities in October 2020, is hiring for nine postdoctoral researcher and five temporary software engineer positions. TREX federates European scientists, HPC stakeholders, and SMEs to develop and apply quantum mechanical simulations in the framework of quantum Monte Carlo. A main focus will be the development of a user-friendly and open-source software platform in the domain of stochastic quantum chemistry simulations, which will enable the convergence of high-performance and high-throughput computing.