Publications

Author Title Type [ Year(Asc)]
Submitted
Computational Scaling Relationships Predict Experimental Activity and Rate Limiting Behavior in Homogenous Water Oxidation, Harper, Daniel R., and Kulik Heather J. , (Submitted)
An Irreversible Synthetic Route to an Ultra-Strong Two-Dimensional Polymer, Zeng, Yuwen, Gordiichuk Pavlo, Ichihara Takeo, Zhang Ge, Sandoz-Rosado Emil, Wetzel Eric D., Tresback Jason, Yang Jing, Yang Zhongyue, Kozawa Daichi, et al. , (Submitted)
Machine Learning Enables the Discovery of Key Ion Selectivity Mechanisms in Polymeric Membranes, Ritt, Cody L., Liu Mingjie, Pham Tuan Anh, Epsztein Razi, Kulik Heather J., and Elimelech Menachem , (Submitted)
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles, Duan, Chenru, Chen Shuxin, Taylor Michael G., Liu Fang, and Kulik Heather J. , (Submitted)
Mapping the Electronic Structure Origins of Surface- and Chemistry-Dependent Doping Trends in III-V Quantum Dots, Taylor, Michael G., and Kulik Heather J. , (Submitted)
Representations and Strategies for Transferable Machine Learning Models in Chemical Discovery, Harper, Daniel R., Nandy Aditya, Arunachalam Naveen, Duan Chenru, Janet Jon Paul, and Kulik Heather J. , (Submitted)
Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation, Mehmood, Rimsha, Vennelakanti Vyshnavi, and Kulik Heather J. , (Submitted)
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks, Nandy, Aditya, Duan Chenru, and Kulik Heather J. , (Submitted)
2021
Advancing Discovery in Chemistry with Artificial Intelligence: From Reaction Outcomes to New Materials and Catalysts, Kulik, Heather J., and Sigman Matthew S. , Accounts of Chemical Research, Volume 54, Issue 10, (2021)
Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase, Jonnalagadda, Rohan, Flores Antonio Del Rio, Cai Wenlong, Mehmood Rimsha, Narayanamoorthy Maanasa, Ren Chaoxiang, Zaragoza Jan Paulo T., Kulik Heather J., Zhang Wenjun, and Drennan Catherine L. , The Journal of Biological Chemistry, Volume 296, p.100231, (2021)
Molecular Basis of C–S Bond Cleavage in the Glycyl Radical Enzyme Isethionate Sulfite-Lyase, Dawson, Christopher, Irwin Stephania, Backman Lindsey, Le Chip, Wang Jennifer X., Vennelakanti Vyshnavi, Yang Zhongyue, Kulik Heather J., Drennan Catherine L., and Balskus Emily P. , Cell Chemical Biology, Volume 28, (2021)
Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error, Bajaj, Akash, and Kulik Heather J. , The Journal of Physical Chemistry Letters, Volume 12, p.3633–3640, (2021)
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design, Janet, Jon Paul, Duan Chenru, Nandy Aditya, Liu Fang, and Kulik Heather J. , Accounts of Chemical Research, Volume 54, p.532-545, (2021)
Protein dynamics and substrate protonation state mediate the catalytic action of trans-4-hydroxy-L-proline dehydratase, Yang, Zhongyue, and Kulik Heather J. , The Journal of Physical Chemistry B, Volume 125, Issue 28, p.7774–7784, (2021)
Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery, Duan, Chenru, Liu Fang, Nandy Aditya, and Kulik Heather J. , The Journal of Physical Chemistry Letters, Volume 12, p.4628-4637, (2021)
When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins, Vennelakanti, Vyshnavi, Qi Helena W., Mehmood Rimsha, and Kulik Heather J. , Chemical Science, Volume 12, p.1147-1162, (2021)

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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: