Chemical Theory Center

March 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.

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.

Jingyi Chen is a fifth-year graduate student in the Siepmann group. She obtained her bachelor’s degree at Nanjing University in China. Jingyi’s thesis project is supported by the Office of Naval Research under the Multidisciplinary University Research Initiative (MURI) program. The overall goal of this project is to develop high-fidelity physical models and computational methods for predicting multi-phase flow. Being able to understand and predict cavitating flows is crucial for improving the ship propeller and hydropower turbine’s performance and longevity. Molecular simulations are being used as a tool to reduce empirical parameters and equations utilized in continuum simulations. For Jingyi's research, she uses both force-field-based and first principles Monte Carlo and molecular dynamics simulations.

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Mukunda Mandal is a fifth-year graduate student in the Cramer group. He is from West Bengal, India, and he began his work in the field of computational chemistry as a research trainee at CSIR-National Chemical Laboratory in Pune, India. Mukunda completed his undergraduate studies at the Indian Institute of Technology Bombay. In addition to the Chemical Theory Center, Mukunda is also a member of the NSF Center for Sustainable Polymers (CSP) and the Inorganometallic Catalyst Design Center (ICDC). Within the CSP, Mukunda's research involves modeling polymerization reactions yielding biodegradable polymers from sustainable sources. He also designs new generations of catalysts that can yield bioplastics from these sustainable sources. With ICDC, Mukunda works on biomimetic model systems capable of oxidizing light.

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Upcoming Events

Friday, March 20, 2020, 4pm, Walter Library 101

Gerald Knizia

Revealing the chemistry in quantum chemistry: from bonding in diatomics to reactions of enzyme active sites

Friday, April 3, 2020, 4pm, Smith Hall 117/119

Matteo Cavalleri

My Escape From the Lab: Scientific Publishing

Latest Publication

Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi

J. Phys. Chem. A (2020)

DOI: 10.1021/acs.jpca.9b10772


Presidential Diversity Postdoctoral Fellowship at Binghamton University

Increasing campus diversity is one of Binghamton University's most important strategic priorities. Binghamton is meeting this challenge with the establishment of a program of Presidential Diversity Postdoctoral Fellowships that will allow the university to better recruit highly qualified candidates for research and scholarship in disciplines that have found it difficult to attract a diverse faculty. The fellows are expected to conduct original research appropriate to the department wherein they will be appointed, to publish scholarly work as a result of this effort, and to teach or co-teach one or more courses per year as the instructor of record. Fellows will receive formal mentoring in research and teaching, as well as receive constructive feedback throughout the appointment in an effort to improve their candidacy for a tenure track appointment. More can be found here.