2 papers
physics.comp-ph2025
Atomistic Generative Diffusion for Materials Modeling
Nikolaj Rønne, Bjørk Hammer
We present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process fo…
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…