Publications

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Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function, Qi, Helena W., Karelina Maria, and Kulik Heather J. , Acta Physico-Chimica Sinica (invited article for Conceptual Density Functional Theory special issue, ed. Shubin Liu), Volume 34, p.81-91, (2018)
Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis, Qi, Helena W., and Kulik Heather J. , Journal of Chemical Information and Modeling, Volume 59, p.2199-2211, (2019)

About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: