Date News
Wednesday, June 21, 2017

Helena's paper about our recent work on residue-residue interactions quantified through the Fukui function has been just accepted to Acta Physico-Chimica Sinica as part of a special issue on conceptual density functional theory! Published articles in the series will appear here!

Monday, June 5, 2017

Lydia Chan from Troy H.S. in Fullerton, CA has joined us for the summer to work on using genetic algorithms for the design of spin crossover complexes! Welcome Lydia!

Tuesday, May 30, 2017

JP's ANN paper for prediction transition metal complex properties has been published as an Advance Article in Chemical Science! Check it out here!

Tuesday, May 2, 2017

Our recently awarded MITEI seed fund has been written up in MIT news. Check it out here!

Wednesday, April 19, 2017

Our invited article about our efforts in molecular design for I&ECR's "2017 Class of Influential Researchers" has been published ASAP! Congrats to JP, Terry, Adam, and Tim (now at MIT Sloan). It summarizes our developments in molsimplify.

Friday, April 14, 2017

Congratulations to Jeong-Yun! Her paper on using organic ligand libraries to discover QD precursor design rules has been published ASAP in Chemistry of Materials!

Friday, March 31, 2017

Masha's article on systematic methods for QM/MM region determination was one of the most read physical (and biological!) chemistry papers in ACS for the month of February. Check out the full list here!

Wednesday, March 22, 2017

Qing and Tim's paper on global vs. local curvature in DFT has been selected as a 2016 Editors' Choice in JCP! Check it out here or the full list here!

Friday, February 17, 2017

Our invited article at Molecular Simulation has been published in a special issue on Surface Chemistry. You can check it out on the journal's page and on our site! It has also been selected for the cover!

Tuesday, February 14, 2017

We've been given the go-ahead from MolSSI to organize a workshop on solvation in collaboration with Marco Caricato, Luca Frediani, and others....Stay tuned!


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: