Automating the Analysis of Substrate Reactivity through Environment Interaction Mapping
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DOI: 10.1021/acs.jcim.5c00474
Abstract: Exploring the interaction configurations between substrates and atomic or molecular systems is crucial for various scientific and technological applications, such as characterizing catalytic reactions, solvation structures, and molecular interactions. Traditional approaches for generating substrate-reactant configurations… read more here.
Keywords: automating analysis; symmetry; substrate; analysis substrate ... See more keywords