Date News
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 29, 2021

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

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!

Tuesday, January 12, 2021

JP, Chenru, Aditya, and Fang's invited Accounts of Chemical Research article has been accepted!

Monday, January 11, 2021

We're excited to welcome our two newest graduate students to the group - Gianmarco Terrones and Husain Adamji!

Monday, December 28, 2020

Congratulations to Rimsha on the acceptance of her collaborative work with the Drennan and Zhang labs in J Biol Chem! Check it out here!

Tuesday, December 8, 2020

Aditya's paper on why scaling relations fail for single site catalysis has been published in ACS Catalysis! Check out the open access article here!

Monday, November 30, 2020

Vyshnavi's paper on understanding hydrogen bond strength in proteins is published in Chemical Science! Check it out here!

Tuesday, November 24, 2020

Our new CESMIX center was profiled in MIT news! Check it out here!

Thursday, November 12, 2020

Our collaborative paper with the Elimelech lab (Yale) has been published in Proc. Natl. Acad. Sci. and profiled by Yale news! Check out the article here and the story here!

Tuesday, October 27, 2020

Aditya wins a travel award from the Catalysis division to present his work at AIChE!


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: