Software stewardship and advancement of a high-performance computing scientific application: QMCPACK Journal February, 2025
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs Journal February, 2025
Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG) 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
Roadmap on methods and software for electronic structure based simulations in chemistry and materials Journal November, 2024
Molecular Origin of Viscoelasticity and Influence of Methylation in Mesophase Pitch Journal November, 2024
