Heather Presents Webinar on Large-Scale DFT Calculations

Heather will be presenting a webinar on the advances of electronic structure algorithms, hosted by NVIDIA!

Recent developments of GPU computing enhancing stream processors have greatly scaled the tractability of DFT calculations on large scale systems. Traditional calculations on ordinary processors typically could run for up to half a week to perform what we can now deliver in but a half an hour! Taking advantage of these GPU-accelerated structures for quantum chemistry with TeraChem has offered an unprecedented insight into the quantum mechanical features of large systems. This new perspective allows us to evaluate electronic structure properties on systems that have long eluded rigorous inquiry due to prior constraints on computing. With this unparalleled depth of knowledge, we can explore poorly understood mechanistic features of these systems: a feat that has massive implications on predicting meaningful enzyme design and catalytic function.

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. 

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.  

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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: