WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions
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DOI: 10.1021/acs.jcim.3c00142
Abstract: 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… read more here.
Keywords: semiautonomous workflow; reaction; surface; wherewulff semiautonomous ... See more keywords