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-sci2018
Atomistic origin of glass-like Zn4Sb3 thermal conductivity
X. Li, J. Carrete, J. Lin +2
Zinc antimony stands out among thermoelectrics because of its very low lattice thermal conductivity, close to the amorphous limit. Understanding the physical reason behind such an…