Výsledky vyhledávání - "Heras Domingo, Javier"

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WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions

Autor: Sanspeur, Rohan Yuri, Heras-Domingo, Javier, Kitchin, John R., Ulissi, Zachary

This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry and magneti

Externí odkaz: http://arxiv.org/abs/2302.14103

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The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts

Autor: Tran, Richard, Lan, Janice, Shuaibi, Muhammed, Wood, Brandon M., Goyal, Siddharth, Das, Abhishek, Heras-Domingo, Javier, Kolluru, Adeesh, Rizvi, Ammar, Shoghi, Nima, Sriram, Anuroop, Therrien, Felix, Abed, Jehad, Voznyy, Oleksandr, Sargent, Edward H., Ulissi, Zachary, Zitnick, C. Lawrence

The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials that currently lacks sufficient training data is oxides, which are cr

Externí odkaz: http://arxiv.org/abs/2206.08917

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The Open Catalyst 2020 (OC20) Dataset and Community Challenges

Autor: Chanussot, Lowik, Das, Abhishek, Goyal, Siddharth, Lavril, Thibaut, Shuaibi, Muhammed, Riviere, Morgane, Tran, Kevin, Heras-Domingo, Javier, Ho, Caleb, Hu, Weihua, Palizhati, Aini, Sriram, Anuroop, Wood, Brandon, Yoon, Junwoong, Parikh, Devi, Zitnick, C. Lawrence, Ulissi, Zachary

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply

Externí odkaz: http://arxiv.org/abs/2010.09990

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An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage

Autor: Zitnick, C. Lawrence, Chanussot, Lowik, Das, Abhishek, Goyal, Siddharth, Heras-Domingo, Javier, Ho, Caleb, Hu, Weihua, Lavril, Thibaut, Palizhati, Aini, Riviere, Morgane, Shuaibi, Muhammed, Sriram, Anuroop, Tran, Kevin, Wood, Brandon, Yoon, Junwoong, Parikh, Devi, Ulissi, Zachary

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce

Externí odkaz: http://arxiv.org/abs/2010.09435

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