Heather J. Kulik

American Institutes for Research — United States

Materials Science · Physical Sciences

56h-index11.8kcitations524works6.22yr avg
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Research Topics

Machine Learning in Materials Science(166), Computational Drug Discovery Methods(83), Metal-Organic Frameworks: Synthesis and Applications(59), Advanced Chemical Physics Studies(52), Protein Structure and Dynamics(50)

Publications524 total

Engineering in-plane anisotropy in 2D materials via surface-bound ligands
arXiv (Cornell University)·2026Open Access
Engineering in-plane anisotropy in 2D materials via surface-bound ligands
arXiv (Cornell University)·2026Open Access
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
ArXiv.org·2026Open Access
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
arXiv (Cornell University)·2026Open Access
Late-Stage Fluorosulfurylation using Sulfuryl Fluoride Bound within a Metal-Organic Framework
2026Open Access
What makes a suitable metal-organic framework linker? Discovery from a general chemical database
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
What makes a suitable metal-organic framework linker? Discovery from a general chemical database
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis
2026Open Access
Helical Complex Ladder Polymer with Amplification of Asymmetry
Journal of the American Chemical Society·2026
QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures
2026Open Access
What makes a suitable metal-organic framework linker? Discovery from a general chemical database
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Caging the Chlorine Radical: Chemoselective Photocatalytic C(sp <sup>3</sup> )–H Functionalization Enabled by Terminal Cu–Cl Sites in a Metal–Organic Framework
Journal of the American Chemical Society·2026Open Access
Combining chemical, geometric, and novel topological features to develop generalizable machine learning models for predicting mechanically stable MOFs
Journal of Materials Chemistry A·2026Open Access
Accelerating catalytic advancements through the precision of high-throughput experiments &amp; calculations
Digital Discovery·2026Open Access
Photochemical Fluoroalkylations with Fluorinated Gases Facilitated by a Robust Metal–Organic Framework
Journal of the American Chemical Society·2025Open Access
Identifying Dynamic Metal–Ligand Coordination Modes with Ensemble Learning
Journal of the American Chemical Society·2025· 1 cited
The specificity and structure of DNA cross-linking by the gut bacterial genotoxin colibactin
Science·2025· 4 citedOpen Access
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry
2025Open Access
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry
2025Open Access
Exploring Transition Metal Complexes with Large Language Models
2025Open Access
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Frequent Co-authors

Jon Paul Janet(13), Chenru Duan(13), Aditya Nandy(12), Nicola Marzari(6), Todd J. Martı́nez(6), Fang Liu(5), Menachem Elimelech(4), Terry Z. H. Gani(4), Tuan Anh Pham(3), Eric Schwegler(3), Michael S. Strano(3), Efthymios I. Ioannidis(3), Tzuhsiung Yang(3), Cody L. Ritt(3), Gianmarco Terrones(3), Samuel Faucher(2), N. R. Aluru(2), Martin Z. Bazant(2), Daniel Blankschtein(2), Alexandra H. Brozena(2)