Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search
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DOI: 10.1080/08927022.2017.1287910
Abstract: Abstract The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), which has been successfully applied for studying several processes that involve solid-state models; however, it has not been… read more here.
Keywords: neb method; diels alder; alder reactions; minimum energy ... See more keywords