Research in the Kulik group

The Kulik group is focused on developing and applying accurate and efficient quantum mechanical methods to understand and design heterogeneous, molecular, and biological catalysts. A firm understanding of the fundamentals of catalysis is critical for tackling human health challenges and managing disease as well as addressing modern challenges in energy and efficient use of raw feedstocks. Through studying a wide range of catalysts - from enzymes to surface science - we aim to elucidate unifying principles that govern catalysis and provide a blueprint for catalyst design. 

DFT for molecule-surface interactions

First-principles simulation has played an ever-increasing role in the discovery and interpretation of the chemical properties of surface–adsorbate interactions.

Density delocalization in DFT

Approximate DFT is well-known to suffer from self-interaction error, which is expected to particularly plague the localized 3d and 4f electrons of transition metal complexes. In order to diagnose SIE, energetic delocalization error, i.e. deviation from piecewise linearity, is frequently used, but errors in the density are less well-understood.

Large-scale QM/MM in enzymology: COMT

Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the asymptotic limit of key energetic and structural properties with respect to increasingly large QM regions. Leveraging recent advances in electronic structure efficiency and accuracy, we investigate catalytic properties in catechol O-methyltransferase, a prototypical methyltransferase critical to human health.


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: