Date News
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!

Monday, October 26, 2020

Heather gives seminars at UMass Amherst Chemistry, Carnegie Mellon ChemE, and the Penn State MRSEC this month! Thanks to Zhou (UMass Amherst) and Coty Jen and John Kitchin (CMU) and Ismaila Dabo (Penn State) for hosting!

Thursday, October 22, 2020

Heather is named an Open Science Fellow to Silicon Therapeutics! Check out the press release here!

Thursday, October 1, 2020

Rimsha's chapter in Methods in Molecular Biology is in press on approaches to QM/MM simulation!

Monday, September 28, 2020

Mohamad and Aditya's recent paper on MOF ML models in Nature Comm. has been featured in a special virtual collection on computation and machine learning for chemistry! Check out the issue here!

Monday, September 21, 2020

Chenru represents the group at the TeraChem developer's meeting!

Monday, September 21, 2020

HJK gives a seminar on the group's work to the University of Rwanda! Check it out on YouTube!

Monday, August 31, 2020

Fang's paper on rapid detection of MR character in transition metal complex discovery has been accepted to J. Phys. Chem. Lett.! Check it out here!

Monday, August 17, 2020

Our CESMIX PSAAP-III (DOE NNSA) Center kicks off to address challenges in predictive materials modeling under extreme conditions by deploying multi-scale simulation with artificial intelligence and adaptive sampling for the exascale! We are excited to join a strong team of PIs across AeroAstro, CSAIL, Math, EECS, and MechE!

Monday, August 17, 2020

Stefan's paper about enumerating transition metal chemical space was named a HOT article for Mol Sys Des Eng!


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: