Publications

2025

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    First Principles and Machine Learning-based Analysis of Sulfur Poisoning of High-Entropy Alloy Catalysts
    Gaurav Deshmukh*, Madison Bird, and Jeffrey Greeley*
    Chemistry of Materials, 2025
    ChemRxiv HTML
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    Deep Learning for Computational Heterogeneous Catalysis: Fundamentals and Applications
    Gaurav Deshmukh*, Pushkar Ghanekar, and Jeffrey Greeley*
    Journal of the Indian Institute of Science, 2025
    HTML

2024

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    A combined first-principles and data-driven computational framework to analyze the surface structure, composition, and stability of binary alloy catalysts
    Gaurav Deshmukh, Pushkar Ghanekar, and Jeffrey Greeley
    The Journal of Physical Chemistry C, 2024
    ChemRxiv HTML
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    Active learning of ternary alloy structures and energies
    Gaurav Deshmukh, Noah J Wichrowski, Nikolaos Evangelou, and 4 more authors
    npj Computational Materials, 2024
    HTML PDF
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    Valence-to-core X-ray emission spectroscopy to resolve the size-dependent valence electronic structure of Pt nanoparticles
    David P Dean, Gaurav Deshmukh, Christopher K Russell, and 6 more authors
    Catalysis Science & Technology, 2024
    HTML