Here we probe the microscopic dynamic mechanism for plasmon-induced methane dissociation over a tetrahedral Ag 20 nanoparticle with molecular orbital insights using time-dependent density functional ...

Find more information on the Altmetric Attention Score and how the score is calculated. We have demonstrated that the nonbonding molecular orbital (NBMO) of the phenalenyl (PLY) cation can be used as ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...