Nitish Govindarajan
@nitish-gov.bsky.social
Assistant Professor at NTU Singapore. Research interests: Electrochemistry, Catalysis, Atomistic simulations and ML.
https://www.deli-lab.org/
https://www.deli-lab.org/
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
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
September 24, 2025 at 3:51 AM
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
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
Currently the #1 most read article in ACS Energy Letters @acs.org :) pubs.acs.org/action/showM...
September 1, 2025 at 7:51 PM
Currently the #1 most read article in ACS Energy Letters @acs.org :) pubs.acs.org/action/showM...
Reposted by Nitish Govindarajan
Journal Impact Nonsense | Science | AAAS www.science.org/content/blog...
Journal Impact Nonsense
www.science.org
August 17, 2025 at 3:12 PM
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!
The Intricacies of Computational Electrochemistry | ACS Energy Letters
Computational electrochemistry is hard. The reasons for its complexity lie not only in the multiscale nature of electrochemical processes but also in the rapid, ongoing method development
pubs.acs.org/doi/10.1021/...
Computational electrochemistry is hard. The reasons for its complexity lie not only in the multiscale nature of electrochemical processes but also in the rapid, ongoing method development
pubs.acs.org/doi/10.1021/...
The Intricacies of Computational Electrochemistry
Computational electrochemistry is hard─anybody who has ever tried will know. We argue that the reasons for its complexity lie not only in the multiscale nature of electrochemical processes but also i...
pubs.acs.org
August 8, 2025 at 11:55 PM
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!
Reposted by Nitish Govindarajan
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/...
Check out our new paper titled Homogeneous-heterogeneous bifunctionality in Pd-catalyzed vinyl acetate synthesis
www.science.org/doi/10.1126/...
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...
www.science.org
April 3, 2025 at 7:43 PM
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/...
Check out our new paper titled Homogeneous-heterogeneous bifunctionality in Pd-catalyzed vinyl acetate synthesis
www.science.org/doi/10.1126/...
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
March 6, 2025 at 4:03 PM
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
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...
pubs.acs.org/doi/abs/10.1...
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...
pubs.acs.org
January 19, 2025 at 4:42 AM
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...
pubs.acs.org/doi/abs/10.1...
Reposted by Nitish Govindarajan
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/...
pubs.acs.org/doi/10.1021/...
December 14, 2024 at 4:18 AM
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/...
pubs.acs.org/doi/10.1021/...
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...
pubs.rsc.org/en/content/a...
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...
pubs.rsc.org
December 12, 2024 at 1:49 AM
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...
pubs.rsc.org/en/content/a...