Computational Engineering at Lemnisca | Ex-@NorthwesternU | PhD from @PurdueChemE | B. Chem. Engg. from @ICTMumbai1933 🇮🇳
Joined July 2018
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- Following 411
- Followers 309
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Pinned Tweet
29 Aug 2025
Delighted to share a recent review, coauthored with @mepgg as part of my work in @GroupGreeley, on fundamentals and applications of deep learning models in computational heterogeneous catalysis published in the Journal of the Indian Institute of Science: link.springer.com/article/10…
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Gaurav Deshmukh retweeted
First-Principles and Machine Learning-Based Analysis of Sulfur Poisoning of High-Entropy Alloy Catalysts #machinelearning #compchem pubs.acs.org/doi/abs/10.1021…
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Gaurav Deshmukh retweeted
16 Sep 2025
Electrochemical CO2 Conversion toward Sustainable Methanol Production: Experimental Considerations and Outlook | Journal of the American Chemical Society @ChemistryMIT @MIT pubs.acs.org/doi/10.1021/jac…
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7 Jun 2025
Presenting a talk on the application of deep learning towards the study and design of high-entropy alloy catalysts at @NAM29NACS in the "Using AI to Navigate Large Catalyst Design Spaces" session on June 10 (Tuesday) at 3:00 PM. Happy to chat and connect with those attending NAM!
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Gaurav Deshmukh retweeted
13 Nov 2024
Congratulations to Prateek Bansal @thepdbguy for winning the ACS PRIDE Merck Graduate Research Award from American Chemical Society! @AmerChemSociety @ChBEIllinois @LASillinois chbe.illinois.edu/news/stori…
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27 Sep 2024
Glad to share my latest manuscript published in J. Phys. Chem. C on an atomic scale study of the stability of bimetallic Pt alloys for electrochemical oxygen reduction using density functional theory, thermodynamics, and machine learning.
26 Sep 2024
Congratulations to Gaurav (@ChemAndCode ) and Pushkar (@mepgg) for publishing their work on first-principles analysis of binary alloy catalyst stability! This study has been published in @JPhysChem in a special issue in honor of Jens Norskov.
pubs.acs.org/doi/10.1021/acs…
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27 Sep 2024
We develop a computational framework to analyze key relationships between surface structure, composition, and thermodynamic stability of alloy catalysts and using this, we describe the origin and formation of "Pt skins" on Pt3Ni that are responsible for its exceptional activity.
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Gaurav Deshmukh retweeted
26 Sep 2024
In this work, we go beyond Cu catalysts, and explore oxide-derived Co catalysts for producing long-chain hydrocarbons! The experiments from @catalysis_eth have been followed up with simulations at @TheorHetCatICIQ, pin-pointing the role of polarized sites at the interface.
25 Sep 2024
🔥Out in Advanced Energy Materials. Cobalt catalyzes CO2 electroreduction to long-chain hydrocarbons, with the highest chain growth probability reported for any electrocatalyst!👇
onlinelibrary.wiley.com/doi/…
@NCCR_Catalysis @ETH_DCHAB @ChemNUS @ICIQchem Stronger together! ✊
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3 Sep 2024
Thanks to @GroupGreeley for their unwavering support over the years. It's been a fun ride!
3 Sep 2024
We recently celebrated Gaurav's (@ChemAndCode ) successful PhD defense at the Greeley Group favorite Bru Burger. We wish him all the best as he embarks his postdoc journey @NorthwesternU!
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31 May 2024
Excited to share our work on developing an active learning workflow to extrapolate formation energies of binary alloys to ternary alloys using a dropout graph convolutional network (dGCN), that provides associated uncertainty estimates as well.
30 May 2024
Congrats to Gaurav (@ChemAndCode), Noah, and Nikolaos for their recent work on developing an active learning workflow to predict formation free energies of ternary alloys using a dropout graph neural network in NPJ computational materials (@Nature_NPJ). nature.com/articles/s41524-0…
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31 May 2024
We perform Bayesian optimization with a novel acquisition function inspired by statistical mechanics and show how to improve predictions on ternary alloys by relying primarily on binary alloy data and a few carefully sampled ternary data points.
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31 May 2024
We also utilize Diffusion Maps (courtesy of the Kevrekidis group), a non-linear dimensionality reduction technique, to provide more interpretability to the network's predictions and serve as a data-driven coordinate for optimization.
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4 Apr 2024
Thrilled to be part of this work! We show that DFT-based electronic structure predictions of Pt nanoparticles with varying sizes align well with expt. VtC-XES measurements. We also elucidate the influence of factors such as coordination and strain on the electronic structure.
4 Apr 2024
Congrats to David Dean and Gaurav Deshmukh (@ChemAndCode) for their recent article in @CatalysisSciTec on studying the size-dependence of the electronic structure of Pt nanoparticles using Valence-to-Core X-ray Emission Spectroscopy.
pubs.rsc.org/en/content/arti…
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Gaurav Deshmukh retweeted
14 Feb 2024
We recently bid farewell to @Kaustubh_Savant over a hearty group dinner. We wish him luck in all future endeavors! This also provided us with an opportunity to welcome and introduce new members, Brady, Masa, and Dhruv, to the group.
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Gaurav Deshmukh retweeted
22 Jan 2024
Congratulations to Hee-Joon and Ankita (@Ankita_Morankar) for their latest work in @JPhysChem on developing a theory for the solvation of aqueous-phase reaction intermediates based on structure sampling facilitated by ab-initio molecular dynamics (AIMD).
pubs.acs.org/doi/full/10.102…
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Gaurav Deshmukh retweeted
22 Jan 2024
Prof. Greeley has been recognized for excellence in teaching by @PurdueChemE. Proud to have him as our advisor!
18 Jan 2024
Congratulations to our 8 Chemical Engineering faculty members, recognized by @PurdueEngineers for their outstanding dedication to teaching students in the fall 2023 semester!
engineering.purdue.edu/ChE/n…
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Gaurav Deshmukh retweeted
30 Nov 2023
Excited to share our latest work on the computational investigation of the potential-dependent structural evolution of active sites in Fe-N-C catalysts for electrochemical oxygen reduction in PNAS (@PNASNews) by Ankita (@Ankita_Morankar).
pnas.org/doi/abs/10.1073/pna…
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5 Nov 2023
Thank you! Very grateful to @aiche_cre for the travel award. Congratulations to all the awardees!
5 Nov 2023
It's that time of year, we're ready to kick off the annual AIChE Fall meeting @ChEnected, so help us start off on a high note and meet our 2023 CRE student travel awardees!
docs.google.com/spreadsheets…
Check out their talks (link above), drop by to see what they're up to all week!
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Gaurav Deshmukh retweeted
5 Nov 2023
Gaurav (@ChemAndCode) will present two talks. The first on active learning for discovery of multicomponent alloys (Mon 5:18pm in Florida Ballroom C) and the second on designing high-entropy alloy catalysts for oxygen reduction (Tue 3:50pm in Plaza International Ballroom E)
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