Date News
Monday, March 19, 2018

Heather joins the International Journal of Quantum Chemistry editorial board! Check out the full list here - glad to be in good company!

Thursday, March 15, 2018

Heather heads to ACS New Orleans to give an invited talk about enzymes and another one about machine learning and to give an OpenEye award poster about the group's inorganic design work - JP, Fang, Helena, and Rimsha will also present and attend! Keep up to date with us and our schedule at the meeting on twitter here!

Tuesday, February 27, 2018

Heather gives a talk on the group's work in inorganic discovery for the Michigan State physical chemistry seminar. Thanks for a great visit!

Wednesday, February 21, 2018

Heather receives the ONR Young Investigator Award for research in transition metal complex design! Check out all the recipients here and more about the 2018 ONR YIP here!

Monday, February 19, 2018

JP and Lydia's paper has been highlighted in C&E News! Check out the concentrate here! Or read the original article here!

Friday, February 16, 2018

JP and Lydia's (Troy HS '18) paper on using ANNs for chemical discovery has been just accepted in J. Phys. Chem. Lett.! Check it out here!

Tuesday, February 6, 2018

Heather gives a talk on the group's work in inorganic discovery at the University of New Hampshire Chemistry Department. More info here. Thanks for a great visit!

Thursday, February 1, 2018

JP's recent paper has been featured in special virtual issue on machine learning for the Journal of Physical Chemistry! Check out all the articles here.

Friday, January 26, 2018

Qing's paper on density localization in the solid state has been just accepted to JCTC and selected as an ACS Editors' Choice! Check it out here!

Thursday, January 25, 2018

Heather gives a talk on the group's work in inorganic molecule and catalyst discovery at the University of Southern California Chemical Engineering and Materials Science Dept. Thanks for a great visit!

Thursday, January 18, 2018

Heather gives the NSF CaSTL seminar at UC Irvine chemistry! Thanks to everyone for a great visit.

Friday, January 5, 2018

Terry's paper on breaking linear scaling relations in direct methane-to-methanol conversion has been just accepted to ACS Catalysis. It was also featured as a preprint in Computational Chemistry Highlights and in a focus on recent ChemRxiv catalysis papers. Check out the highlights here and here! Check out the just accepted manuscript at ACS Catalysis or the preprint on ChemRxiv.

Thursday, December 14, 2017

Heather gives a talk on the group's work in inorganic molecule and catalyst discovery for the University of Illinois Urbana Champaign Chemical and Biomolecular Engineering Dept. - details here.

Thursday, November 30, 2017

Heather wins the ACS OpenEye Outstanding Junior Faculty Award in Computational Chemistry! She will present the group's research in inorganic design at an award poster session at the ACS Spring 2018 meeting! Check out all the ACS COMP winners here.

Wednesday, November 29, 2017

Heather gives a talk on the group's work in inorganic molecule and catalyst discovery for the WPI Chemical Engineering Dept. - details here.

Tuesday, November 21, 2017

Akash's and JP's paper on recovering the flat plane in DFT has been published in JCP as a Communication! Check it out here!

Wednesday, November 15, 2017

JP's paper on mapping transition metal chemical space has been published in JPCA! Check it out here!

Thursday, November 9, 2017

We welcome first year graduate students Chenru Duan and Aditya Nandy to the group!

Friday, November 3, 2017

Terry's paper on using the bond valence to explain the sensitivity of both spin-state and catalytic energetics to changes in the DFT functional has been published ASAP in JCTC! Check it out here!

Monday, October 30, 2017

Our recent grant from Bosch to accurately model ionization has been written up here!


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: