The molSimplify code automates discovery

We recently developed a code to automate the discovery and generation of inorganic complex structures. The code is available both as a user-friendly GUI and through commandline or input file interface on OS X and Linux. You can download the latest version of the code, the user guide and compiled executables by visiting

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.

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


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: