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WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions

[Image: see text] This paper introduces WhereWulff, a semiautonomous 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 magnetic state, including stability under...

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Detalles Bibliográficos
Autores principales:	Sanspeur, Rohan Yuri, Heras-Domingo, Javier, Kitchin, John R., Ulissi, Zachary
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10131224/ https://www.ncbi.nlm.nih.gov/pubmed/37017312 http://dx.doi.org/10.1021/acs.jcim.3c00142

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