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Gaurav Deshmukh

@ChemAndCode

Computational Engineering at Lemnisca | Ex-@NorthwesternU | PhD from @PurdueChemE | B. Chem. Engg. from @ICTMumbai1933 🇮🇳

 Bengaluru, India
gauravsdeshmukh.github.io
Joined July 2018
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First-Principles and Machine Learning-Based Analysis of Sulfur Poisoning of High-Entropy Alloy Catalysts #machinelearning #compchem pubs.acs.org/doi/abs/10.1021…
First-Principles and Machine Learning-Based Analysis of Sulfur Poisoning of High-Entropy Alloy...

First-Principles and Machine Learning-Based Analysis of Sulfur Poisoning of High-Entropy Alloy...

Abstract. Mitigation of sulfur poisoning of transition metal catalysts remains a significant challenge for many thermally driven heterogeneous catalytic re

pubs.acs.org
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Gaurav Deshmukh retweeted
J. Am. Chem. Soc. (@J_A_C_S) profile picture
J. Am. Chem. Soc.@J_A_C_S16 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…
Electrochemical CO2 Conversion toward Sustainable Methanol Production: Experimental Considerations...

Electrochemical CO2 Conversion toward Sustainable Methanol Production: Experimental Considerations...

Abstract. To achieve a sustainable future, the electrification of the chemical manufacturing industry is crucial. The electrochemical CO2 reduction reactio

pubs.acs.org
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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…
Deep Learning for Computational Heterogeneous Catalysis: Fundamentals and Applications

Deep Learning for Computational Heterogeneous Catalysis: Fundamentals and Applications

Journal of the Indian Institute of Science - In recent years, first principles computational methods such as Density Functional Theory (DFT) have occupied an indispensable position in a catalysis...

link.springer.com
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Replying to @tgmaxson @angew_chem
Congratulations Tristan! Looks very interesting, looking forward to reading it.
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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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