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. 

Our new logo

Spring is (almost?) here in Boston. We have a new logo on the website. We also have an animated version, courtesy of Adam Steeves

Gibraltar's 2nd birthday party!

On February 19th, we celebrated Gibraltar's second birthday! A little belatedly, but it's the thought that counts, right? ;) Gibraltar is our cluster, and he has been instrumental in our studies. As computational chemists must all write Hartree Fock codes sometime in their life, we started off by writing our own. Only Tim's managed to converge on a reasonable solution though within the strict 2 hr time limit.


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: