Chemical Theory Center

November 2019

Welcome to the inaugural edition of the CTC Newsletter!

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.

Tyler Josephson is a postdoctoral researcher in the Siepmann group. He is passionate about about researching materials and processes that save energy, clean water, and make biorenewable chemicals possible. Tyler's current research focuses on using molecular modeling and machine learning to understand adsorption thermodynamics in complex systems.

Read the full profile

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Upcoming Events

Monday, November 4, 2019, 4pm, Smith Hall 117/119

Saber Naserifar

New Description of Mysterious Water and Phenomena Underlying “Supercooled Critical Point”

Friday, November 22, 2019, 4pm, Walter Library 101

Jessica Swanson

Reframing Multistep Kinetic Mechanisms in Biology: A Case Study on Cl-/H+ Exchange in ClC Antiporters

Latest Publications

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework

M. C. Simons, J. G. Vitillo, M. Babucci, A. S. Hoffman, A. Boubnov, M. L. Beauvais, Z. Chen, C. J. Cramer, K. W. Chapman, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan

J. Am. Chem. Soc. (2019)

DOI: 10.1021/jacs.9b08686

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

A. M. Sand, K. M. Kidder, D. G. Truhlar, and L. Gagliardi

J. Phys. Chem. A (2019)

DOI: 10.1021/acs.jpca.9b08134


Postdoctoral Fellows, Johns Hopkins (Hernandez Group)

Possible research areas include modeling and predicting the properties of nanoparticles in increasingly complex environments, advances and implementations of dynamically consistent coarse-grained models, and the development of theoretical methods for exact transition state theories in the condensed phase. Prospective candidates should have a background in statistical mechanics, molecular dynamics, and coding. Fellows will be provided with mentoring in accordance with our postdoctoral plan. Contact Rigoberto Hernandez (

Postdoctoral Position, Virginia Tech (Wellborn Group)

Projects include making AIMD and QM/MM methods available to large biological systems (ion channels and organic/inorganic interface in bone tissues).