most citedDigging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst

9 citations · 9 across the 2 of their papers we have counts for

collaborators

2 papers

astro-ph.IM2025

Computing Anharmonic Infrared Spectra of Polycyclic Aromatic Hydrocarbons Using Machine-Learning Molecular Dynamics

Xinghong Mai, Zhao Wang, Lijun Pan +4

We introduce a machine learning molecular dynamics (MLMD) approach to calculate the anharmonic infrared (IR) absorption spectra of polycyclic aromatic hydrocarbons (PAHs), key carr…

cond-mat.mtrl-sci2024★ 9 cited

Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst

Ali Rafsanjani-Abbasi, Florian Buchner, Faith J. Lewis +15

Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powde…