Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG) Journal January, 2025
Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials... Journal January, 2025
Enhancing High-Fidelity Neural Network Potentials through Low-Fidelity Sampling Journal December, 2024
Magnetic phase diagram of a two-orbital model for bilayer nickelates with varying doping Journal November, 2024
Deep learning-driven super-resolution in Raman hyperspectral imaging: Efficient high-resolution reconstruction from low-resolution data Journal November, 2024
Roadmap on methods and software for electronic structure based simulations in chemistry and materials Journal November, 2024
Exploring electron-beam induced modifications of materials with machine-learning assisted high temporal resolution electron microscopy Journal November, 2024
