Date News
Thursday, August 13, 2020

Mohamad and Aditya's paper on understanding diversity in MOF materials with RACs has been published in Nature Communications! Check out the open access article here!

Monday, August 10, 2020

Aditya and Daniel Chu's paper on 3d vs 4d metal exchange sensitivity has been accepted to PCCP! This paper is an invited article part of the "Quantum Theory: The challenge of Transition Metal Complexes" themed collection. Check it out here!

Friday, August 7, 2020

Farewell and best of luck to three new asst. profs. from the Kulik group: Fang Liu (Emory), Jing Yang (Sun Yat-sen Univ.), and Zhongyue Yang (Vanderbilt)!

Tuesday, July 21, 2020

Chenru's paper on semi-supervised learning for robust detection of MR character has been accepted to JPC Lett! Check it out here!

Tuesday, June 30, 2020

Congrats to Mengyi on completing her DMSE S.M.!

Tuesday, June 23, 2020

Akash's paper on degradation mechanisms in Nafion has been accepted to J. Phys. Chem. C! Check it out here!

Sunday, June 14, 2020

Chenru's paper on diagnosing multireference character with the aid of ML models has been accepted to JCTC! Check it out here!

Monday, June 1, 2020

Our book "Machine Learning in Chemistry" is published as part of the inaugural ACS In Focus series! Check it out here!

Wednesday, May 27, 2020

Akash wins the John Wulff Award for Excellence in Teaching an Undergraduate Subject in DMSE! Congratulations, Akash!

Wednesday, April 8, 2020

Fang accepts a faculty position at Emory University in the Department of Chemistry starting August 2020! Congratulations, Fang!

Friday, April 3, 2020

Rimsha's paper on QM/MM region dependence in Zn sites of DNMT has been accepted to JCTC! Check it out here!

Saturday, March 28, 2020

Our group's invited article on spin state assignment from structure has been accepted in J. Phys. Chem. A! Check it out here!

Thursday, March 26, 2020

MIT News covers JP's recent work on accelerating materials discovery! Check it out here!

Friday, March 20, 2020

Zhongyue accepts a faculty position at Vanderbilt University in the Department of Chemistry starting August 2020! Congratulations Zhongyue!

Monday, March 2, 2020

JP's (Ph.D. '19) paper on accelerating materials discovery has just been accepted to ACS Central Science!

Thursday, February 20, 2020

Fang presents an invited talk at Sanibel about her work on ML for multireference character!

Monday, January 27, 2020

Heather presents seminars at Cornell CBE, Berkeley CBE, and UC Merced CCB this week! Thanks to Lynden Archer, Wenjun Zhang, and Hrant Hratchian for the invites!

Tuesday, January 14, 2020

Heather presents seminars at Stanford chemical engineering and UC San Diego Chemistry on the group's work!

Monday, January 13, 2020

Chenru presents a talk and Jing a poster at the New England Catalysis Society meeting! Congratulations to Jing for winning a poster award!

Wednesday, December 18, 2019

Congratulations to Dr. Janet on his successful thesis defense! Next stop: AstraZeneca in Gothenburg, Sweden where JP will be a senior scientist advancing machine learning for drug discovery! Congratulations, JP!


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: