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
Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials Journal January, 2025
Diffusion rates of 3d transition metal solutes in nickel by first-principles calculations Journal December, 2005
Size-expanded DNA bases: An ab-initio study of their structural and electronic properties... Journal November, 2005
