Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design

TitleNavigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design
Publication TypeJournal Article
Year of Publication2021
AuthorsJanet, Jon Paul, Duan Chenru, Nandy Aditya, Liu Fang, and Kulik Heather J.
JournalAccounts of Chemical Research
Volume54
Pagination532-545
URLhttps://pubs.acs.org/doi/pdf/10.1021/acs.accounts.0c00686
DOI10.1021/acs.accounts.0c00686

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: