Chemical Theory Center

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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CTC Announces New Director

Prof. Ilja Siepmann has started a term as the Director of the Chemical Theory Center. He follows Founding Director Prof. Don Truhlar (2005-2011) and the most recent Director, Prof. Laura Gagliardi (2011-2020). Prof. Gagliardi is now Richard and Kathy Leventhal Professor in the Department of Chemistry, the Pritzker School of Molecular Engineering, and the James Franck Institute at the University of Chicago. She will remain as an Affiliate Senior Graduate Faculty in Chemistry and will continue as a member and collaborator in the Chemical Theory Center.

Mukunda Mandal Accepts Postdoctoral Researcher Position

Mukunda Mandal, who was a graduate student in the Cramer group, is joining the Max Planck Institute for Polymer Research as a postdoctoral researcher.

Professor Truhlar Named Reviewer of the Month

Prof. Don Truhlar has been named Reviewer of the Month for July 2020 by the International Journal of Quantum Chemistry. He is honored for his professionalism, compassion, and collaborative spirit supporting the theoretical and computational chemistry community through his volunteer work as a referee.

Professor Cramer Receives ACS Arthur C. Cope Scholar Award

Prof. Cramer has received a 2021 Arthur C. Cope Late Career Scholar Award from the American Chemical Society (ACS), recognized for his excellence in organic chemistry.

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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.

Vineet Maliekkal is a 4th-year graduate student in the Neurock & Dauenhauer groups in the Chemical Engineering Ph.D. program at the University of Minnesota. Vineet graduated from the Indian Institute of Technology-Bombay with a honors Bachelor’s in Technology in Chemical Engineering in 2016. He grew up in New Bombay, India. Vineet’s main project is the theoretical investigation of mechanisms and kinetics in cellulose pyrolysis reactions. Vineet has a passion for playing and watching tennis.

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Hung Pham is a fifth-year graduate student in the Gagliardi group. Hung received his bachelor’s degree in chemistry from the Vietnam National University Ho Chi Minh City - University of Science. Hung is currently working on developing and applying electronic structure methods to better understand crystalline solids with unconventional properties. In his spare time, Hung practices Shotokan Karate. He also likes going to the gym and hanging out with friends at local bars and restaurants.

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Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation

X. Wang, X. Zhang, R. Pandharkar, J. Lyu, D. Ray, Y. Yang, S. Kato, J. Liu, M. C. Wasson, T. Islamoglu, Z. Li, J. T. Hupp, C. J. Cramer, L. Gagliardi, and O. K. Farha
ACS Catal. (2020)
DOI: 10.1021/acscatal.0c01844

Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks
M. Mandal, C. J. Cramer, D. G. Truhlar, J. Sauer, and L. Gagliardi
ACS Catal. (2020)
DOI: 10.1021/acscatal.0c02300

Monday, September 21, 2020, 4pm, Zoom

Annia Galano

QM-ORSA: An accurate computational protocol to explore the tip of the antioxidant iceberg

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 Fellowship in Computational Science, Stony Brook University

The Institute for Advanced Computational Science (IACS) at Stony Brook University is inviting applications for its postdoctoral fellowship. This prestigious fellowship offers the opportunity for independent, highly interdisciplinary research with highly competitive compensation, comprehensive medical, dental, and vision benefits, unrestricted travel and research allowance of $10,000, high performance computing resources and support, and professional development opportunities. The deadline for applications in November 1, 2020. For more information or to apply, visit the link above.

Postdoctoral Researcher, Brigham Young University

A postdoc position is available starting January 2021 (or sooner) in the Ess Research Lab, Department of Chemistry and Biochemistry, Brigham Young University. For more information or to apply, contact Prof. Daniel Ess at dhe@chem.byu.edu.

Postdoctoral Researcher, Aarhus University (Denmark)

This is a postdoc position in quantum chemistry/condensed matter physics/machine learning. There is an open two-year postdoc position at the Department of Chemistry, Aarhus University. Applicants should have a strong interest in quantum method development in relation to a project involving a combination of quantum chemistry, condensed matter physics and machine learning. The ideal candidate has a PhD degree in theoretical Physics or Chemistry, or related discipline, along with expert programming skills and analytical abilities. Applications must include CV, full publication list, references and a description of qualifications. For more information or to apply, visit the link above.

Email: ChemicalTheory@umn.edu
Website: http://z.umn.edu/chemtheory
Location: 207 Pleasant Street Southeast, Minneapolis, MN, USA
Phone: 612-301-1491
Facebook: facebook.com/ChemicalTheory
Twitter: @UMNChemTheory