Nitish Govindarajan

Checkout our latest work on the "overlooked role of adsorption isotherms in electrocatalysis" where we highlight the challenges and opportunities in understanding electrochemical isotherms!

The overlooked role of adsorption isotherms in electrocatalysis Nature Catalysis, Published online: 22 December 2025; doi:10.1038/s41929-025-01461-zElectrocatalysts enable the efficient interconversion of electrical and chemical energy for the sustainable production of fuels and chemicals. Here we highlight the importance of developing electrochemical adsorption isotherms to demystify complex reaction mechanisms and rationalize catalytic activity.

New online! The overlooked role of adsorption isotherms in electrocatalysis

Excited to share the OC25 dataset and models for solid-liquid interfaces! Great fun working on this project!

We hope OC25 will accelerate the modeling of interfaces and are looking forward to feedback from the community!

Paper: arxiv.org/abs/2509.17862
Dataset+Models: huggingface.co/facebook/OC25

Our article is on the front cover of the latest issue @acs.org Energy Letters!

Currently the #1 most read article in ACS Energy Letters @acs.org :) pubs.acs.org/action/showM...

Journal Impact Nonsense

Journal Impact Nonsense | Science | AAAS www.science.org/content/blog...

Checkout our latest article on "The intricacies of computational electrochemistry"! It summarizes a lot of discussions from a @lorentzcenter.bsky.social workshop we organized last year. We hope this article offers valuable insights for both newcomers and experts in this exciting field!

Homogeneous-heterogeneous bifunctionality in Pd-catalyzed vinyl acetate synthesis Presently, mechanistic paradigms in catalysis generally posit that the active species remains either homogeneous or heterogeneous throughout the reaction. In this work, we show that a prominent indust...

Congratulations our very own Deiaa Harraz, Kunal Lodaya, Bryan Tang for their new paper in Science!

Check out our new paper titled Homogeneous-heterogeneous bifunctionality in Pd-catalyzed vinyl acetate synthesis

www.science.org/doi/10.1126/...

Congratulations Justin!!

If you're working at the intersection of data science, ML and catalysis, consider submitting an abstract to the AIChE annual meeting in Boston this year! #AIChE2025

Understanding the Unique Reactivity of Cu for Electrochemical CO2 Reduction with a 3-Site Model Cu-based catalysts for the electrochemical reduction of CO2 and CO exhibit a perplexingly unique reactivity toward multicarbon based products compared to other studied electrocatalysts. Here we use in...

Our recent work with LLNL and Berkeley Lab/UC Berkeley on understanding the unique reactivity of Cu for electrochemical CO2 conversion with a three site model is now online in JPC Letters!

pubs.acs.org/doi/abs/10.1...

A Conversation with Prof. Ib Chorkendorff, at DTU who is a leading advocate for reducing our carbon footprint through the development of sustainable fuels.
pubs.acs.org/doi/10.1021/...

Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models Sampling high-coverage configurations and predicting adsorbate–adsorbate interactions on surfaces are highly relevant to understand realistic interfaces in heterogeneous catalysis. However, the combin...

Our work on comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural networks together with the Digital Synthesis lab at UCLA is now online at #DigitalDiscovery!

pubs.rsc.org/en/content/a...