Heather J. Kulik

发表

Reversible O − O Bond Scission and O 2 Evolution at MOF-Supported Tetramanganese Clusters

Maxx Q. Arguilla, Maxx Q Arguilla, Heather J Kulik, 2023 .

Why Nonheme Iron Halogenases Do Not Fluorinate C-H Bonds: A Computational Investigation.

Vyshnavi Vennelakanti, Heather J. Kulik, Grace L. Li, 2023, Inorganic chemistry.

A quantitative uncertainty metric controls error in neural network-driven chemical discovery

H. Kulik, J. Janet, A. Nandy, 2019, Chemical science.

Visible-Light-Mediated Macrocyclization for the Formation of Azetine-Based Dimers

C. Schindler, Ilia Kevlishvili, E. Wearing, 2024, ACS Catalysis.

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

Chenru Duan, Ilia Kevlishvili, Mingjie Liu, 2024, ACS Catalysis.

Large-scale comparison of Fe and Ru polyolefin C–H activation catalysts

Ilia Kevlishvili, Husain Adamji, Aditya Nandy, 2024, Journal of Catalysis.

Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning.

Shuwen Yue, Aditya Nandy, Heather J. Kulik, 2023, The journal of physical chemistry. B.

Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis.

H. Kulik, Yuriy Román‐Leshkov, Ilia Kevlishvili, 2023, Journal of the American Chemical Society.

Benchmarking Nitrous Oxide Adsorption and Activation in Metal-Organic Frameworks Bearing Coordinatively Unsaturated Metal Centers

Tyler J. Azbell, Mary E. Zick, Tristan A. Pitt, 2024, Journal of Materials Chemistry C.

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes.

Chenru Duan, Vyshnavi Vennelakanti, Gianmarco G. Terrones, 2023, The journal of physical chemistry. A.

Protein3D: Enabling analysis and extraction of metal‐containing sites from the Protein Data Bank with molSimplify

Clorice R. Reinhardt, Aditya Nandy, Freya Edholm, 2023, J. Comput. Chem..