2 papers
physics.chem-ph2025
Anharmonic infrared spectra of cationic pyrene and superhydrogenated derivatives
Zeyuan Tang, Frederik G. Doktor, Rijutha Jaganathan +4
Studying the anharmonicity in the infrared (IR) spectra of polycyclic aromatic hydrocarbons (PAHs) at elevated temperatures is important to understand vibrational features and chem…
cond-mat.mtrl-sci2024
Augmentation of Universal Potentials for Broad Applications
Joe Pitfield, Florian Brix, Zeyuan Tang +4
Universal potentials open the door for DFT level calculations at a fraction of their cost. We find that for application to systems outside the scope of its training data, CHGNet\ci…