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. 

Hubbard U for correcting minimal basis sets

We recently introduced an approach to get more mileage out of minimal basis set calculations for geometry optimization on graphical processing units. In this approach, we take the Hubbard U +U correction normally applied for correcting self-interaction errrors in DFT to correct basis set incompleteness error in formally-SIE free Hartree-Fock theory.

Fullerene allotropes throughout the periodic table

Thirty years after the discovery of Buckminsterfullerene (C60), the excellent properties and potential applications of this unusual carbon allotrope continue to drive considerable scientific inquiry.

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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: