Gaurav S. Deshmukh

Postdoctoral Scholar, Northwestern University

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I’m currently working as a postdoctoral researcher under Prof. Linda Broadbelt in the Chemical and Biological Engineering Department at Northwestern University. My research is focused on the modelling of catalytic processes involved in the chemical recycling of plastics using Density Functional Theory (DFT) and population balance models.

I received my bachelor’s in chemical engineering from the Institute of Chemical Technology (formerly, UDCT) in Mumbai. Following my period of undergraduate study, I proceeded to Purdue University in the United States to pursue a doctorate in chemical engineering under the guidance of Prof. Jeffrey Greeley. My doctoral thesis focused on the study and design of high-entropy alloy catalysts for thermal and electrocatalytic applications, such as fuel cells, using computational methods, including DFT and deep learning. Read my publications here.

I’m interested in the applications of computational modelling and machine learning towards the solution of problems in the sustainable generation of energy and production of fuels and chemicals. I am also interested in technical writing and science communication, and to that end, I have written several articles in the Medium publication Towards Data Science on mathematical modeling, chemical engineering, physics, and programming over the past six years. Read my articles here.

Timeline

Sep 09, 2024 Joined the Broadbelt Group at Northwestern as a postdoctoral scholar.
Aug 21, 2024 Submitted PhD Thesis titled “First Principles and Machine Learning-Based Analyses of Stability and Reactivity Trends for High-Entropy Alloy Catalysts”.
Aug 11, 2023 Completed internship at Enthought Inc.
Jun 05, 2023 Started work at Enthought Inc. in Austin, TX as a Scientific Software Developer intern.
Aug 19, 2019 Joined Purdue University to pursue a PhD in chemical engineering.
Jun 30, 2019 Graduated from the Institute of Chemical Technology (ICT) with a bachelor’s in chemical engineering.

Selected publications

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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
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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
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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