Congratulations, Dr. Xie!

Lisi Xie (co-advised, in the Jensen group) is the group's first Ph.D.! Lisi will be heading west to California to work at Lam Research in San Jose. Good luck, Lisi! To celebrate, we had a little party. First, we followed an old tradition (champagne) and unveiled our new group tradition:


Hydrogen bond design for ion separation

Selective ion separation is a major challenge with far-ranging impact from wastewater treatment to product separation in catalysis. The Hatton group here at MIT has recently pioneered the synthesis of Ferrocenium (Fc+)/ferrocene (Fc) polymeric electrode materials for catalysis and ion separation. In earlier collaborative work (Xiao Su et al Adv. Funct.

Substrate positioning in COMT reactivity

Catechol O-methyltransferase (COMT) is a SAM- and Mg2+-dependent methyltransferase that regulates neurotransmitters through methylation. Simulations and experiments have identified divergent catecholamine substrate orientations in the COMT active site: molecular dynamics simulations have favored a monodentate coordination of catecholate substrates to the active site Mg2+, and crystal structures instead preserve bidentate coordination along with short (2.65 Å) methyl donor-acceptor distances. We carry out longer dynamics (up to 350 ns) to quantify interconversion between bidentate and monodentate binding poses.

The molSimplify code automates discovery

We recently developed a code to automate the discovery and generation of inorganic complex structures. The code is available both as a user-friendly GUI and through commandline or input file interface on OS X and Linux. You can download the latest version of the code, the user guide and compiled executables by visiting


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: