Date News
Friday, December 3, 2021

Mingjie's paper on bioinspired catalyst design was accepted in ACS Catalysis!

Monday, November 29, 2021

Congratulations to Chenru on receiving an MRS Graduate Student Gold award!

Friday, November 19, 2021

Congrats to Dr. Akash Bajaj on his successful thesis defense! Next stop Trinity College Dublin for a postdoc in the group of Stefano Sanvito.

Tuesday, November 16, 2021

Welcome Xiao Huang, our newest grad student member of the group!

Tuesday, October 19, 2021

Congratulations to Gianmarco on receiving an MIT Alfred P. Sloan Scholarship!

Monday, October 4, 2021

Aditya (and Chenru)'s paper on engineering MOF stability has been accepted in JACS!

Tuesday, September 28, 2021

Michael and Aditya's paper with the Lu lab (UMN) on ML of heterobimetallic complexes has been accepted in J. Phys. Chem. Lett.! Check it out here!

Friday, September 10, 2021

Rimsha (Ph.D. '21) and Vyshnavi's paper on substrate positioning in enzymes is accepted in ACS Catalysis!

Wednesday, September 1, 2021

Chenru's paper on taming DFT errors with ML was accepted in Chemical Science! Check it out here!

Thursday, August 19, 2021

Michael's (PD '19-21) paper on InP QD doping has been accepted to Chem. Mater.!

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 published in J. Phys. Chem. B! Check it out here!

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.!


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: