Brendan Mar visits from California!

We had a fun visit with Brendan Mar who works with us remotely from California. On Thursday we did a mega group meeting where each person gave talks for 10-20 minutes.  Tim (pictured) taught us babel and the greek alphabet - did you know "beta" is pronounced "vita"?  Natasha taught us number theory. Niladri taught a little bit of organic chemistry, and Brendan explained some things about mechanochemistry.  

Our group cluster "Gibraltar" is online!

Today (February 14th), we got our group cluster online and fully configured!  The cluster is named gibraltar after the espresso drink first popularized by Blue Bottle coffee in San Francisco.  A gibraltar is a 4.5 oz cappuccino served in a Gibraltar shot glass from Libbey. The drink has its fans and critics. It's very close in composition to true regulation italian cappuccinos but served in a glass with worse thermal properties that cause the drink to cool enough for you to drink it quickly like a shot. Of course, there's that other Gibraltar, too!


Recent work: Quantum chemistry for proteins

Proteins are large biological macromolecules that play a pivotal role in the function of all living things.  Because of the large size of proteins (most are at least several hundred to thousands of atoms in size), study of their structure and function has been largely limited to empirical force fields.  While these force fields can reproduce many basic structural properties of proteins as observed experimentally by NMR or X-ray crystallography, typical force fields cannot accurately describe bond-rearrangement, polarization, and charge transfer, all of which are key for understanding protein function.  We recently investigated whether GPU-accelerated quantum chemistry approaches could provide additional insight into protein structure-function relationships by examining a vast test set of over 55 proteins with a variety of DFT, HF, and force field methods.  

Recent work: DFT+U(R) for accurate energetics

Despite the importance of transition metals in a variety of biological and inorganic systems, density functional theory calculations often fail quantitatively in describing these systems.  We first showed that a DFT+U approach improves upon standard density-functionals in transition metal systems of both small and large size over both standard pure and hybrid functionals. However, one major shortcoming of this approach remains: we must use a calculated average of the values of Hubbard U when comparing points along a potential energy surface.


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: