Date News
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!

Sunday, October 29, 2017

Heather, Terry, JP, and Qing head to Minneapolis for the annual AIChE meeting for sessions. Qing presents on delocalization error in DFT, JP about machine learning, and Terry about scaling relations in single site catalysis.

Wednesday, October 25, 2017

Saturday October 28th, Heather will give an invited talk at the BRIC meeting at Tufts. Rimsha and Terry will present posters on their work in molecular and enzyme catalysis modeling.

Saturday, October 21, 2017

Heather's presentation of the group's research on inorganic discovery and machine learning has been highlighted in a recent viewpoint of the 2017 ACTC conference. Check it out here!

Tuesday, October 17, 2017

Heather visits Wellesley (Helena's alma mater), along with Profs. Green and VanVoorhis from MIT and Ondrechen from Northeastern to speak with Prof. Mala Radhakrishnan's computational chemistry class on careers and the future of computational chemistry.

Monday, October 2, 2017

Fang Liu from the Martinez group at Stanford joins us as a postdoc!

Wednesday, September 27, 2017

The group's work in molecular design has been featured as part of Heather's selection in the inaugural 2017 I&ECR "Class of Influential Researchers"! Check out all the articles here!

Friday, September 22, 2017

Heather gives a talk on the group's work in inorganic discovery for the Brown University Chemistry Dept. colloquium - abstract 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: