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. 

Underrstanding nanoparticle growth

Indium phosphide (InP) quantum dots (QDs) have a wide range of applications due to their unique size- and shape-dependent electronic and optical properties. In this project, we aim to understand InP QDs core structure and surface ligand morphology through ab initio simulations. We investigate the interaction between indium phosphide nanoparticle surfaces and precursors using techniques such as ab initio molecular dynamics.

Gibraltar's first birthday!

Gibraltar's had a busy week! After some snow-related complications, our 16 new nodes finally were ready to be installed... so I headed over to 1 Summer St (stock photo, real photo would have too much snow :\):

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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.

The 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: