Publications

Author Title Type [ Year(Asc)]
Filters: Author is Akash Bajaj  [Clear All Filters]
2020
Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling, Bajaj, Akash, Liu Fang, and Kulik Heather J. , The Journal of Physical Chemistry C, Volume 124, p.15094-15106, (2020)
2019
Bridging the homogeneous-heterogeneous divide: modeling spin and reactivity in single atom catalysis, Liu, Fang, Yang Tzuhsiung, Yang Jing, Xu Eve, Bajaj Akash, and Kulik Heather J. , Frontiers In Chemistry, Volume 7, p.219, (2019)
Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT, Bajaj, Akash, Liu Fang, and Kulik Heather J. , Journal of Chemical Physics, Volume 150, p.154115, (2019)
2017
Communication: Recovering the flat plane condition in electronic structure theory at semi-local DFT cost, Bajaj, Akash, Janet Jon Paul, and Kulik Heather J. , Journal of Chemical Physics, Volume 147, p.191101, (2017)

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: