From: Massachusetts Institute of Technology
Published September 19, 2017 11:05 AM

Heather Kulik: Innovative modeling for chemical discovery

Without setting foot from her office, Heather Kulik, the Joseph R. Mares '24 Career Development Assistant Professor of Chemical Engineering, is charting unknown worlds. Her discoveries plumb “vast regions of chemical space,” she says, a domain comprised of combinations of chemical elements that do not yet exist. “Best estimates indicate that we have likely made or studied only about 1 part in 10 to the 50th of that chemical space,” she says.

Kulik is pioneering computational approaches to this near-infinite space with the potential to greatly accelerate identification and design of new chemicals. Her pathbreaking work in the field of cheminformatics is quickly earning acclaim, including top billing in the “2017 Class of Influential Researchers” published by Industrial and Engineering Chemistry Research. Kulik is part of a select group showcasing scientists in the first third of their careers with key impacts on chemical engineering.

For Kulik, the stakes involved in this research cannot be underestimated: “All of the possible materials and compounds that could solve outstanding challenges in energy or other new technologies live in this large combinatorial space,” she says.

Read more at Massachusetts Institute of Technology

Image: Density functional theory simulations of cobalt porphyrins on a copper surface reveal unexpected spin density.  Credit: Kulik Lab

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