On the subtleties of cluster construction when defining crystalline nuclei in atomistic simulations.
Blow KE; Quigley D; Sosso GC · 2026 · The Journal of chemical physics
WASTE classifies this as Negative / Null Result Report · AI classification, approximate
The study found no significant effect — useful as a negative control or null benchmark for your own design.
Abstract (excerpt)
Molecular dynamics is routinely used to investigate crystal nucleation rates via computer simulations. According to classical nucleation theory, the size of the largest cluster should be the best approximation of the reaction coordinate.…
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Metadata source: Europe PMC · DOI 10.1063/5.0318093