Date News
Friday, July 23, 2021

Congrats to Dr. Rimsha Mehmood on her thesis defense! Next stop, Merck, where Rimsha will be a senior scientist in molecular modeling!

Monday, July 19, 2021

Zhongyue (PD '20 now TT AP Vanderbilt) and Natalia (UROP '18-20)'s paper on long range electronic coupling in AIMD has been published in Chemistry - Methods! Check it out here!

Friday, July 16, 2021

Vyshnavi (and Aditya)'s paper on DFT functional sensitivity in catalysis has been published in Topics in Catalysis! Check it out here!

Wednesday, July 14, 2021

Our Chemical Reviews on high-throughput screening and ML for transition metal chemistry was published online! Check it out here!

Friday, June 25, 2021

Zhongyue's (PD '20 now TT AP Vanderbilt) paper on substrate dynamics in HypD has been accepted to J. Phys. Chem. B!

Friday, June 18, 2021

Congratulations to Akash for winning a poster award at the MSDE Frontiers of Molecular Engineering Workshop!

Tuesday, June 1, 2021

Welcome to new CSBi graduate student Alli Keys (co-advised Kiessling lab) and postdoc Isuru Ariyarathna!

Monday, May 31, 2021

Congrats to Daniel Harper on completing his S.M.!

Friday, May 21, 2021

HJK wins the 2020 Outstanding Early Career Paper Award from MSDE!

Wednesday, May 5, 2021

Chenru, Fang, and Aditya's Invited Perspective on ML for computational chemistry has been accepted in J. Phys. Chem. Lett.!

Monday, May 3, 2021

HJK officially receives tenure in the Department of Chemical Engineering at MIT! Many thanks to all the group members and mentors over the years!

Thursday, April 15, 2021

HJK's invited Rosarium Philosophorum on the future of Comp. Chem. and ML is published in the Israel Journal of Chemistry! Check it out here!

Sunday, April 4, 2021

Akash's paper on molecular DFT+U has been accepted in J. Phys Chem. Lett.! Check it out here!

Wednesday, March 31, 2021

Qing Zhao (Kulik group Ph.D. '18) accepts a tenure track faculty position at Northeastern University in the Department of Chemical Engineering starting January 2022! Congratulations, Qing and we're glad to have you back in Boston!

Monday, March 29, 2021

Rimsha's been featured in an MIT Chemistry spotlight talking about her thesis research and recent ACS COMP award! Read more about it here!

Friday, March 26, 2021

Vyshnavi's collaborative work with the Balskus and Drennan labs has been published in Cell Chem. Biol.! Check it out here!

Wednesday, March 3, 2021

Welcome to new PhD student David Kastner, the group's first member from BE!

Tuesday, February 16, 2021

The group is honored with a Sloan Fellowship in Chemistry! Check out all the recipients here!

Tuesday, February 9, 2021

Chenru, Fang, and Aditya's work has been featured in a news writeup on how ML enables autonomous computational chemistry! Check it out here!

Monday, February 1, 2021

Big congratulations to Rimsha on winning the CCG Graduate Excellence Award from the ACS COMP Division!


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: