More about our group

More ways to keep up to date:

-Follow us on twitter, where we are @KulikGroup.
-Check out our recent News on the news page.
-The group's publications may be found on Google Scholar or on our publications page.
-Email us.

Openings for incoming graduate students in Fall 2017:

Our group has openings for incoming graduate students. Several federal or industry-funded projects with openings for graduate students are available in:

Materials and catalysis:

-Machine learning and high-throughput, multi-level design of redox-active materials using evolutionary algorithms.

-Synthesizing experiment and simulation into structure-property relationships for design of fuel additives that improve automotive engine efficiency.

-Ionization potential determination with efficient correlated wavefunction theory for polymer electrolyte design in next generation batteries.

-Accurate prediction of rates in catalysis aided through sensitivity analysis, machine learning, and transition state guess acceleration.


-Quantum mechanical study of metal binding to methyltransferases for understanding disease and rational design. 

-Machine-learning of  non-covalent interactions across the structurally-characterized proteome to guide and accelerate enzyme design.


-Novel methods that mitigate density and energy errors in density functional theory for advancing efficient simulation for materials design.

We anticipate taking on up to 2-3 graduate students across these projects in Fall 2017.


Other openings:

Graduate students must be admitted to MIT but can come to us from any department inside MIT. MIT ChemE, where we are located, carries out department-wide admissions and does not admit students based on the needs of an individual professor. We are always eager to welcome interested MIT undergraduate students to our lab. Our group also typically maintains some rolling postdoctoral openings, particularly for those with a strong background in electronic structure theory. However, we are less likely to review postdoc applications during student recruiting season (September to November). Email us for more details.


If you have a question about one of our tutorials, feel free to email us. However, they are no longer actively maintained and the scripts are likely incompatible with newer versions of Quantum-ESPRESSO. If you would like to learn more about DFT+U, check out our recent perspective here.

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: