WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
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This repository houses electronic structure data and metadata generated as part of a computational chemistry case study, enabling full analysis of the paper "WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions" by Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin and Zachary Ulissi.
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Zenodo创建时间：
2023-02-02
