Here's a link to a recent webinar I gave on some recent work we've done in applying large scale DFT calculations on GPUs with TeraChem.
Check out the PDF slides and MP4 of the webinar with audio here.
The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.
We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.
A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.